#METABOLOMICS WORKBENCH ZhangZhiwen_20250320_232115 DATATRACK_ID:5764 STUDY_ID:ST003818 ANALYSIS_ID:AN006278 PROJECT_ID:PR002389 VERSION 1 CREATED_ON March 27, 2025, 6:57 pm #PROJECT PR:PROJECT_TITLE Irisin Attenuates Postmenopausal Osteoporosis by Upregulating PR:PROJECT_TITLE Phosphatidylcholine Metabolism via the Wnt/β-catenin Pathway PR:PROJECT_SUMMARY Irisin can ameliorate postmenopausal osteoporosis (PMOP) in ovariectomized (OVX) PR:PROJECT_SUMMARY mice by promoting osteogenesis, inhibiting adipogenesis, and regulating the PR:PROJECT_SUMMARY bone-fat balance. Similarly, irisin enhances the osteogenic differentiation of PR:PROJECT_SUMMARY human bone marrow mesenchymal stem cells (BMSCs) in vitro while reducing their PR:PROJECT_SUMMARY adipogenic differentiation. Metabolomic analysis of mouse plasma revealed that PR:PROJECT_SUMMARY the therapeutic effects of irisin are associated with pathways such as PR:PROJECT_SUMMARY glycerophospholipid metabolism, wherein the metabolite phosphatidylcholine (PC) PR:PROJECT_SUMMARY plays a significant role. Irisin can upregulate the metabolism of PC in OVX PR:PROJECT_SUMMARY mice, thereby improving OP. We further investigated the metabolic role of PC and PR:PROJECT_SUMMARY its mechanisms. By administering PC to BMSCs, we observed its effects on BMSCs PR:PROJECT_SUMMARY and the underlying mechanisms. It was found that PC activates the canonical PR:PROJECT_SUMMARY Wnt/β-catenin signaling pathway, promoting the osteogenic differentiation of PR:PROJECT_SUMMARY BMSCs while inhibiting their adipogenic differentiation. PR:INSTITUTE Huizhou Central People's Hospital PR:DEPARTMENT Department of Traumatology and Orthopaedic Surgery, Orthopaedic Institute PR:LAST_NAME Zhang PR:FIRST_NAME Zhiwen PR:ADDRESS No. 41, Eling North Road, Huicheng District, Huizhou City, Guangdong Province, PR:ADDRESS Guangdong Province, Huizhou City, Guangdong Province, 516001, China PR:EMAIL 13794539802@163.com PR:PHONE 13794539802 #STUDY ST:STUDY_TITLE Irisin Attenuates Postmenopausal Osteoporosis by Upregulating ST:STUDY_TITLE Phosphatidylcholine Metabolism via the Wnt/β-catenin Pathway ST:STUDY_SUMMARY Irisin can ameliorate postmenopausal osteoporosis (PMOP) in ovariectomized (OVX) ST:STUDY_SUMMARY mice by promoting osteogenesis, inhibiting adipogenesis, and regulating the ST:STUDY_SUMMARY bone-fat balance. Similarly, irisin enhances the osteogenic differentiation of ST:STUDY_SUMMARY human bone marrow mesenchymal stem cells (BMSCs) in vitro while reducing their ST:STUDY_SUMMARY adipogenic differentiation. Metabolomic analysis of mouse plasma revealed that ST:STUDY_SUMMARY the therapeutic effects of irisin are associated with pathways such as ST:STUDY_SUMMARY glycerophospholipid metabolism, wherein the metabolite phosphatidylcholine (PC) ST:STUDY_SUMMARY plays a significant role. Irisin can upregulate the metabolism of PC in OVX ST:STUDY_SUMMARY mice, thereby improving OP. We further investigated the metabolic role of PC and ST:STUDY_SUMMARY its mechanisms. By administering PC to BMSCs, we observed its effects on BMSCs ST:STUDY_SUMMARY and the underlying mechanisms. It was found that PC activates the canonical ST:STUDY_SUMMARY Wnt/β-catenin signaling pathway, promoting the osteogenic differentiation of ST:STUDY_SUMMARY BMSCs while inhibiting their adipogenic differentiation. ST:INSTITUTE Huizhou Central People's Hospital ST:DEPARTMENT Department of Traumatology and Orthopaedic Surgery, Orthopaedic Institute ST:LAST_NAME Zhang ST:FIRST_NAME Zhiwen ST:ADDRESS No. 41, Eling North Road, Huicheng District, Huizhou City, Guangdong Province, ST:ADDRESS Guangdong Province, Huizhou City, Guangdong Province, 516001, China ST:EMAIL 13794539802@163.com ST:PHONE 13794539802 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - r_irisin_1 Sample source:plasma | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_pla1.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_pla1.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_2 Sample source:plasma | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_pla2.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_pla2.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_3 Sample source:plasma | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_pla3.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_pla3.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_4 Sample source:plasma | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_pla4.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_pla4.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_5 Sample source:plasma | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_pla5.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_pla5.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_6 Sample source:plasma | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_pla6.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_pla6.mzML SUBJECT_SAMPLE_FACTORS - P_QC1_240929092428 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=P_QC1_240929092428.mzML; RAW_FILE_NAME(negative Raw file name)=- SUBJECT_SAMPLE_FACTORS - P_QC2_240929121903 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=P_QC2_240929121903.mzML; RAW_FILE_NAME(negative Raw file name)=- SUBJECT_SAMPLE_FACTORS - P_QC3 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=P_QC3.mzML; RAW_FILE_NAME(negative Raw file name)=- SUBJECT_SAMPLE_FACTORS - N_QC1_240929152935 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=-; RAW_FILE_NAME(negative Raw file name)=N_QC1_240929152935.mzML SUBJECT_SAMPLE_FACTORS - N_QC2_240929182422 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=-; RAW_FILE_NAME(negative Raw file name)=N_QC2_240929182422.mzML SUBJECT_SAMPLE_FACTORS - N_QC3 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=-; RAW_FILE_NAME(negative Raw file name)=N_QC3.mzML SUBJECT_SAMPLE_FACTORS - OVX_1 Sample source:plasma | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_pla1.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_pla1.mzML SUBJECT_SAMPLE_FACTORS - OVX_2 Sample source:plasma | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_pla2.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_pla2.mzML SUBJECT_SAMPLE_FACTORS - OVX_3 Sample source:plasma | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_pla3.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_pla3.mzML SUBJECT_SAMPLE_FACTORS - OVX_4 Sample source:plasma | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_pla4.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_pla4.mzML SUBJECT_SAMPLE_FACTORS - OVX_5 Sample source:plasma | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_pla5.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_pla5.mzML SUBJECT_SAMPLE_FACTORS - OVX_6 Sample source:plasma | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_pla6.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_pla6.mzML SUBJECT_SAMPLE_FACTORS - Sham_1 Sample source:plasma | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_pla1.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_pla1.mzML SUBJECT_SAMPLE_FACTORS - Sham_2 Sample source:plasma | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_pla2.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_pla2.mzML SUBJECT_SAMPLE_FACTORS - Sham_3 Sample source:plasma | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_pla3.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_pla3.mzML SUBJECT_SAMPLE_FACTORS - Sham_4 Sample source:plasma | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_pla4.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_pla4.mzML SUBJECT_SAMPLE_FACTORS - Sham_5 Sample source:plasma | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_pla5.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_pla5.mzML SUBJECT_SAMPLE_FACTORS - Sham_6 Sample source:plasma | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_pla6.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_pla6.mzML #COLLECTION CO:COLLECTION_SUMMARY Prepare appropriate blood collection utensils in advance, such as syringes, CO:COLLECTION_SUMMARY blood collection tubes (containing anticoagulants, commonly heparin sodium or CO:COLLECTION_SUMMARY EDTA-K2, etc.), centrifuges, etc., and ensure that the utensils are clean and CO:COLLECTION_SUMMARY sterile. Suitable for collecting a small amount of blood. Fix the mouse, soak or CO:COLLECTION_SUMMARY wipe the tail with warm water to dilate the blood vessels, and then cut a small CO:COLLECTION_SUMMARY opening at the tip of the tail with scissors or a blade to let the blood flow CO:COLLECTION_SUMMARY out and collect it with a blood collection tube. Multiple blood collections are CO:COLLECTION_SUMMARY possible, but the amount of blood collected each time should not be too much. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY In an environment with temperature control, 4 to 5 mice are housed in each cage, TR:TREATMENT_SUMMARY and the light/dark cycle is set at 12 hours. After a two-week adaptation period, TR:TREATMENT_SUMMARY 18 mice with a body weight ranging from 19.4 to 22.5 grams are selected and TR:TREATMENT_SUMMARY randomly divided into three groups: the OVX + r-irisin group, the OVX + normal TR:TREATMENT_SUMMARY saline group, and the Sham + normal saline group, with 6 mice in each group. TR:TREATMENT_SUMMARY Starting from the third day after the operation, a vaginal cell smear is taken TR:TREATMENT_SUMMARY from each animal once a day for 7 consecutive days. A successful bilateral TR:TREATMENT_SUMMARY ovariectomy is confirmed by screening the vaginal cell smear, which shows the TR:TREATMENT_SUMMARY absence of keratosis. OVX + r-irisin group: Ovariectomy is performed. One week TR:TREATMENT_SUMMARY after the operation, the mice start to receive intraperitoneal injections of 100 TR:TREATMENT_SUMMARY μg/kg irisin (MCE, HY-P70665, 100 μg) twice a week for 5 consecutive weeks. TR:TREATMENT_SUMMARY OVX + normal saline group: Ovariectomy is carried out. One week after the TR:TREATMENT_SUMMARY operation, the mice begin to receive intraperitoneal injections of an equal TR:TREATMENT_SUMMARY volume of normal saline twice a week for 5 consecutive weeks. Sham + normal TR:TREATMENT_SUMMARY saline group: A sham operation is performed. One week after the operation, the TR:TREATMENT_SUMMARY mice start to receive intraperitoneal injections of an equal volume of normal TR:TREATMENT_SUMMARY saline twice a week for 5 consecutive weeks. Five weeks after the treatment, the TR:TREATMENT_SUMMARY animals are euthanized. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Immediately invert the blood collection tube gently after collecting the blood SP:SAMPLEPREP_SUMMARY to fully mix the blood with the anticoagulant and prevent blood clotting. Then, SP:SAMPLEPREP_SUMMARY put the blood collection tube into a centrifuge and centrifuge it at a speed of SP:SAMPLEPREP_SUMMARY 3,000 - 4,000 revolutions per minute for 10 - 15 minutes. After centrifugation, SP:SAMPLEPREP_SUMMARY the blood will be stratified, and the light yellow transparent liquid in the SP:SAMPLEPREP_SUMMARY upper layer is the plasma. Carefully transfer the plasma to a clean centrifuge SP:SAMPLEPREP_SUMMARY tube or other container with a pipette or straw, avoiding sucking the blood SP:SAMPLEPREP_SUMMARY cells in the lower layer and the buffy coat in the middle. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0 - 5 min: A 95%→70%, B 5%→30%, flow rate 0.2 mL/min → 0.5 mL/min; 5 - 15 CH:FLOW_GRADIENT min: A 70%→20%, B 30%→80%, flow rate 0.5 mL/min; 15 - 17 min: A 20%→40%, B CH:FLOW_GRADIENT 80%→60%, flow rate 0.5 mL/min → 0.2 mL/min CH:FLOW_RATE 0.2-0.5 mL/min CH:COLUMN_TEMPERATURE 40℃ #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600 TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The raw data obtained from the LC-MS/MS analysis of fecal metabolites were first MS:MS_COMMENTS processed to remove background noise and correct any baseline shifts. Data files MS:MS_COMMENTS were converted into a compatible format mzML using ProteoWizard software. The MS:MS_COMMENTS resulting data were then analyzed using PeakView to identify peaks corresponding MS:MS_COMMENTS to metabolites based on their retention times and m/z values. Peak intensity MS:MS_COMMENTS values were normalized using internal standards to correct for potential MS:MS_COMMENTS variability in sample preparation and instrumental response. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative abundance MS_METABOLITE_DATA_START Samples r_irisin_1 r_irisin_2 r_irisin_3 r_irisin_4 r_irisin_5 r_irisin_6 N_QC1_240929152935 N_QC2_240929182422 N_QC3 OVX_1 OVX_2 OVX_3 OVX_4 OVX_5 OVX_6 Sham_1 Sham_2 Sham_3 Sham_4 Sham_5 Sham_6 Factors Sample source:plasma | Treatment:OVX + r-irisin Sample source:plasma | Treatment:OVX + r-irisin Sample source:plasma | Treatment:OVX + r-irisin Sample source:plasma | Treatment:OVX + r-irisin Sample source:plasma | Treatment:OVX + r-irisin Sample source:plasma | Treatment:OVX + r-irisin Sample source:QC | Treatment:Quality Control Sample source:QC | Treatment:Quality Control Sample source:QC | Treatment:Quality Control Sample source:plasma | Treatment:OVX + normal saline Sample source:plasma | Treatment:OVX + normal saline Sample source:plasma | Treatment:OVX + normal saline Sample source:plasma | Treatment:OVX + normal saline Sample source:plasma | Treatment:OVX + normal saline Sample source:plasma | Treatment:OVX + normal saline Sample source:plasma | Treatment:Sham + normal saline Sample source:plasma | Treatment:Sham + normal saline Sample source:plasma | Treatment:Sham + normal saline Sample source:plasma | Treatment:Sham + normal saline Sample source:plasma | Treatment:Sham + normal saline Sample source:plasma | Treatment:Sham + normal saline 2-Butyne-1,4-diol|1,4-Butynediol 15553876.21 15442959.42 13453390.08 28607770.88 30112374.85 12820435.62 16272875.19 17727523.93 16261434.44 18655354.14 14428137.94 16365438.43 12276482.8 9449701.245 19693110.72 20283483.39 21392455.28 22383278.34 8995003.195 10854661.36 19335328.38 L-Alanine 13699303.21 10558464.4 9464201.094 13986345.95 19305050.62 10620959.68 17059251.94 14957021.6 15057416.36 16137186.4 15388026.64 14782749.3 9277654.059 8679694.148 14422885.49 10486320.24 14081469.86 15120993.69 32466065.93 26045381.83 12011071.57 2-Hydroxybutyric acid 115783945.2 130625485.8 112424743.1 211318722.1 882565107.4 1054828226 260444098.4 272179953.7 272082673.8 139811274.8 199200113.3 385349863.1 213967063.1 325723445.4 185223595.7 222600273.5 440525746.8 421407002 79896777.41 110550571.4 175384955.5 L-Serine 15525321.47 15246595.64 14927453.92 17108940.56 15977302.76 10162941.39 12899988.36 12945665.96 13155983.73 16546844.2 14956314.08 12266538.5 10694118.22 9300012.38 13086973.55 12614942.85 13146166.48 11998786.23 11646722.84 7787376.961 14763489.72 Glyceric acid 5723894.397 11104690.85 7926873.832 10053735.06 23272499.89 11308368.57 12222055.85 11967744.86 11966912.52 10384049.3 10878040.82 8784463.653 10357880.99 6745141.088 8039433.705 11903909.47 18382983.27 13606348.61 5425263.544 19426527.39 10874854.98 1H-Imidazo[1,2-b]pyrazole 2673911.268 2587690.357 1212153.5 2067716.964 909041.6979 1984216.537 2659227.742 2598958.817 2598926.041 6931802.981 8056625.527 3936877.066 2299783.863 1471497.169 4555070.523 940490.1066 995966.7598 1004729.852 736292.7213 1433590.442 3087259.055 Pyrocatechol|Catechol|pyrocatechol|1,2-Benzenediol 17514919.65 10402140.63 18983548.57 9972736.829 2939127.792 3202877.276 10910152.52 11516713 11517256.68 10231318.99 24963363.64 15706540.75 15773265.7 4472301.634 9034789.903 10556609.43 11580423.57 4895405.429 7495756.159 7651086.31 15045255.99 Acetylenedicarboxylic acid|Acetylendicarboxylate|Acetylenedicarboxylate 15860241002 4276389.399 18630550005 15740185443 19369601402 15901112126 15347818308 15244165638 64454714.18 18310121915 22805921248 20469317222 15862319685 20710278801 8454139.404 17422644263 13013574286 21360573095 24148729581 3445015.413 16118272620 L-Valine 15560590.06 18546588.8 12059345.45 18819832.92 18875129.15 9867182.655 16219835.26 16578019.65 16580286.24 21311978.37 35018896.28 13980248.9 18848804.18 12218614.94 21864388.71 15563272.16 18492379.94 14935517.6 9195492.731 11987488.18 16046757.6 Valine 22454989.02 25474675.69 22108749.84 25472026.18 35635625.46 17542919.87 23966181.52 23968159.43 23824824.15 29615151.43 59203267.52 19471731.89 24958121.85 13794200.61 28625875.79 21203773.73 30335453.35 26633382.37 13394143.39 17353366.63 20992690.48 Norvaline 12828710.63 11610065.83 14480439.46 15497356.1 20790996.74 22559711.91 12518420.81 12572708.49 12696452.09 15966646.07 25247100 8402195.901 13385247.55 6454815.265 13657532.77 9982191.024 11882133.17 4685238.024 11166070.19 6723378.072 9020340.112 Succinate 75472914.37 54017513.32 65700563.4 64340152.73 22106733.23 31088670.73 67297638.24 69658770.57 69648356.36 72406359.88 143777645 161612584.4 51189648.66 82002955.64 101694565.7 29548979.21 27956089.95 50201549.68 34116936.62 18687025.42 173173537.8 Methylmalonic acid 276030919.2 166303980.5 245181848.5 210843883.4 82772153.56 97089521.14 248363842 254527981.9 254479284 260953114 464956228.9 558026601.5 192097318.8 273679413.9 332653306.3 119289596.3 104083869.4 167892086.9 86984965.26 78039087.14 598214638.2 Succinic acid|Succinate|succinic acid|Succinic acid (not validated)|butanedioic acid|Amber acid|1,4-Butanedioate|Succinis acid|Asuccin 86266658.5 67517351.12 110941230 52477051.2 33389588.91 70548104.75 99357472.42 101285449.8 101257233.9 68764255.59 177724181.8 178492293.9 104729770.5 122833880.5 101986533.6 37796975.38 30816510.27 67096108.17 70625758.31 39440642.21 184620658.3 2-Hydroxy-3-methylbutyric acid 9220456.293 13306091.25 13385121.61 48830739.98 29518649.64 42439960.77 30773001.58 36430308.61 36439909.92 36114736.52 67929303.37 13670661.18 19824057.88 16723856.88 50682168.45 15052974.57 16792020.65 24591356.15 36563260.18 16367824.75 12868863.22 3-Hydroxyvaleric acid 193791794.9 240583865.3 183685252.2 222017905 289837349 284172918.6 223391330.5 227209379 227180810.3 142780518.1 517690847.3 180252775.6 243381155.1 150869501.9 261668326.8 229206902.2 170318566.5 258724226.2 165739397.2 193274067.2 223347850.6 L-allo-Threonine 60929015.18 63899881.11 52495202.5 61959986.56 53788816.18 36063265.71 46754941.93 46768640.82 47580288.41 68863018.84 69401371.52 46893198.07 42048136.92 29022864.06 42198684.52 41485577.49 46071953.77 30935637.88 51363304.18 23206248.24 49152240.98 4-Hydroxybenzaldehyde 4935737.992 5147154.506 3841271.971 2342116.276 3937432.656 3997104.004 4757513.052 4267393.397 4382706.489 4727996.286 5513032.288 4215173.107 4570704.977 5343097.177 4283983.578 4380054.539 4078434.104 2078061.814 3914677.03 4154038.764 3996153.688 Benzoic acid 35834919.49 25661292.64 29150283.7 43362845.79 20156777.88 31525454.51 34861314.94 34860998.38 35122705.58 86265163.09 91203383.58 39114978.41 29911676.02 21336391.26 46086512.85 23019193.79 17617383.52 22602057.62 21177408.44 14029039.78 24710993.03 Taurine 125318071.2 81869144.61 144058202.9 131082731.7 148244125.9 113882264 95029725.63 95055652.17 97953894.18 91294283.87 73905679.08 113990417.9 98259108.34 92639464.41 75491089.4 92088338.95 78846317.54 79812516.22 109615692.8 74031208.67 90156932.51 5-Amino-4-imidazolecarboxamide|5-Aminoimidazole-4-carboxamide|5-aminoimidazole-4-carboxamide -H2O 29811336.7 26572250.58 25588473.59 41446474.86 38586927.54 21213257.8 25526133.06 28915528.3 28862904.41 26671676.13 37946403.28 39354735.29 28837697.71 27749952.38 43168690.07 22090870.37 30613053.1 34022443.4 11070778.48 31331811.67 48042237.38 Dichloroacetate(2)|Dichloroacetate|Dichloroacetic acid|Dichloroethanoic acid 3003743.521 3198132.796 3267924.654 4940802.964 3141175.835 3528634.936 3185921.595 3185935.245 3399515.442 3153881.615 3365245.099 3183790.276 3298866.875 3145956.708 3441218.361 3181081.283 3196078.132 3303826.225 2043950.632 6363367.9 3258579.627 5-Oxo-D-Proline 140748767.1 112636259.2 121332839.2 189463562.3 186356507.6 90702288.3 121648176.1 125120665.8 125093307 96280295.74 132506219.8 100524126.1 108400761.7 89062813.03 133079315 120563440.4 148273036.2 141056215.9 76813124.86 151740901.8 141484111 Itaconic acid 186007968.8 179873457.3 196733488.7 229969893.8 182368296.3 212012937.8 197660383.6 197670882.7 199436648.7 163896220.6 203777649 219901578.9 201378273.8 166858433 191012854 168170347.8 139303800.2 179747922.9 183151353.8 134807545.1 209172692.6 Itaconic acid|Itaconate|Itaconic acid (Not validated)|2-Propene-1,2-dicarboxylic acid|2-Hydroxy-3-Naphthoyl-2-Naphthylamine 63101487.28 51094922.75 68134374.65 76858097.51 52333082.47 73748965.84 58347882.89 60822703.42 60806623.91 53149258.79 63746390.04 80028868.23 68936041.32 56112904.94 67681112.46 49173582.34 36409465.32 47534764.85 68886184.86 42467946.11 81533095.13 D-Leucine 993827.6367 922375.2754 1264898.398 1337802.69 1427749.644 1368025.229 3233234.244 5478599.189 3859661.031 4105843.885 1817031.45 1086024.721 1230611.779 8713425.894 4387490.354 966823.4299 999742.7709 812295.2089 816466.0409 546504.0673 1133121.102 L-Norleucine 208949104.3 199353286.9 142522492.2 237401832 315920795.6 145087434 216062490 220307065 220267410.7 275395953.7 444473412.9 198312335.6 274844153.8 174587774.1 320672700.2 192399550 226458303.3 196878599.5 118590461.8 162300227.3 217286891.9 Ethylmalonic acid 15312846.29 22481328.75 24970973.95 16546403.88 35218471.88 26038305.64 22345856.58 25264815.97 14655692.69 23011409.51 47548925.91 20641221.62 27917166.92 22236504.37 29734140.3 13621584.61 15737715.17 21597043.92 10670176.85 34866804.48 11397355.14 D-Ribose 30664171.37 14603876.04 19642490.22 21524819.7 15882382.05 18046244.37 25897480.51 26301087.95 26304542.21 26136053.81 74572971.8 49837151.3 41088778.52 17425177.01 35575314.39 12086391.04 9646565.122 14147109.37 13004788.08 24049476.88 34963398.7 2-Hydroxy-4-Methylpentanoic Acid 2105438.442 12027570.58 2144540.066 12701973.33 13114853.03 30490769.59 13902888.4 13907628.74 14268563.5 7096090.328 10638594.25 19925485.44 12557371.85 13127707.78 12893456.64 13954926.59 13199100.11 31541194.99 10442294.67 14795317.89 13245389.52 Methylsuccinic acid 10667797.85 13522685.82 9302104.087 11283165.17 3697007.029 3788391.572 9851445.309 9848706.855 10311663.95 13461898.33 24998676.87 15064672.63 14720021.78 8398803.29 11569787.19 9374081.748 9756600.818 7367031.196 6593539.034 6119887.632 9131549.29 (S)-MALATE 1127264472 628583982.1 607692855.8 608353796.1 329958016.4 444001206 817197824.3 855424878.7 855325653.5 1222265312 2381925579 1367798793 1228180778 641569351.9 1215596712 541624918.2 635306884.6 777774976.6 255504969.4 320384602.4 1420541942 Malic acid 61536968.82 30145222.05 16433759.28 42518716.41 11186794.72 20720680.87 44314098.28 44474227.24 46547892.1 50304310.43 113812886.1 72251056.28 95416233.54 42734288.02 54065015.9 29740874.95 26564997.54 37884726.2 25707975.4 15625139.19 56314375.65 Erythronic acid 167297.2803 19722559.92 30567799.44 22047691.83 79952346.48 25238600.23 28278672.25 31201167.81 31220127.05 14120085.65 27811263.72 13583317.35 20462901.78 15578773.19 31150587.64 19245190.57 21782927.07 5562374.039 12929616.99 44273387.93 26626366.63 3-Hydroxybenzoic acid 40314842.83 22181424.83 27665895.66 43305787.33 21652664 9867126.105 20529667.22 20402698.57 20403452.58 16945912.97 23609674.78 13662376.19 16862324.15 6693907.476 11915158.78 17036319.86 12854825.11 11360738.32 25314754.38 15626375.32 22246156.92 Urocanic acid 20310248.57 10935140.96 19505358.23 23558112.89 20280833.16 13613611.27 10266171.1 10487575.99 10488083.09 6990168.723 6128743.391 4138980.074 5924050.556 2410293.367 5021178.621 8734193.631 8485308.141 8127835.458 4336556.953 9077278.49 5487239.235 2-Aminoadipic acid 9026468.931 6159675.317 7351649.483 7285974.756 5716551.394 6463133.285 6422255.773 6612073.428 6398079.28 9602484.42 11242198.26 7609981.856 5533886.19 6104608.495 7527835.352 7058026.833 5050660.973 5715095.648 4859468.422 4376918.295 9098120.607 4-Hydroxycyclohexanecarboxylic acid 8038358.851 5720443.839 32834056.38 20197103.27 20753673.53 12394108.31 12957976.29 12862918.77 12867005.03 8394263.985 6772988.721 5238063.104 5080664.673 4284384.668 5328049.404 14099364.94 7095411.015 12036663.57 128128033.6 4319216.901 9813518.208 4-Hydroxyquinoline 5432489.401 5939977.982 4992141.974 6101199.989 4193912.762 4589862.838 4364077.488 4370311.136 3817000.356 6140590.288 4409784.549 4942496.213 4619902.035 4043242.332 4923556.326 5373991.577 5446441.489 4947592.211 3036494.296 4346196.41 4167509.024 Indole-3-carboxaldehyde|Indole-3-Carboxaldehyde|3-Formylindole|Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-FORMYL INDOLE|Indole-3-Carbaldehyde 68213631.43 77220019.03 34369062.15 71863378.96 45555246.01 55778126.89 57424235 58262536.37 58265889.95 77858051 107528605.7 77816986.08 69160439.45 83019108.27 89597584.96 45604442.7 46043765.72 49276343.49 36132925.01 44600998.33 65095728.94 4-acetamidobutanoate 8230926.539 7200904.164 8152338.335 11220977.4 14281754.57 8862681.014 8793592.89 8793614.906 8694288.474 9407845.717 13938796.99 10756641.88 8211568.902 6556682.826 7720912.943 8621911.592 10082904.63 8172241.429 6272363.324 5569742.873 8101315.762 Isobutyrylglycine 45522134.11 31853790.27 47862653.14 62215350.25 57877176.47 69055907.44 49203991.52 49230357.61 51768636.9 47189507.06 86539206.77 97076221.89 36253960.58 55024786.68 54451813.03 38805795.88 40279320.44 54559603.84 21478565.76 15698839.28 68455009.44 3-Oxoglutaric acid 31618726.19 32992202.07 11610322.84 24276836.54 7391631.375 29566873.48 33915352.63 35013569.89 34653015.91 40420883.08 87123786.68 58757903.81 57370490.66 29837030.33 61977532.35 14362170.11 20012619.13 32513497.33 12814479.15 11393138.66 36199041.52 3-Methylglutaric acid|Methylglutaric acid|3-Methyglutaric Acid|Methyglutarate|3-Methylglutaric Acid|3-Methylglutarate|2-Methylglutaric acid 13647736.59 8316769.483 11403755.05 12359534.48 9009549.038 11111567.96 9818394.32 10045234.17 10044691.51 9866931.456 16559438.9 13720518.02 8808239.031 8795930.677 9511219.04 8641060.508 6452044.46 8222142.202 4473749.279 4352208.661 10956582.71 Ureidoisobutyric acid 133068035.3 124990376.9 156233269.1 124998676.7 118292808.3 107926022.6 124744307.9 124735469.2 126740997 127256624.4 97620533.82 125180130.7 101675638.9 143024288 144635019 145127002.9 121554129.9 128641099 153471080.5 113628683.8 129913291.5 D-alpha-Hydroxyglutaric acid|D-2-Hydroxyglutaric acid 41227554.72 42956910.51 59787054.04 32440157.91 44659742.11 59888148.1 40535043.1 47105284.55 47398507.87 48142826.75 33232235.45 46118953.56 20176647.07 6695033.08 33391392.33 21312299.49 29429401.55 38247901 6232249.686 44168330.31 30565957.09 p-Hydroxyphenylacetic acid|Parahydroxyphenylacetic acid|4-Hydroxyphenylacetic acid|4-Hydroxyphenylacetate|4_HydroxyPhenyl_Acetic Acid|4-hydroxyphenylacetic acid|p-Hydroxyphenylacetate|PHPA|4-Hydroxyphenyl Acetic Acid|2-(4-Hydroxyphenyl)Ethanoic Acid 4450275.559 4953533.999 3798387.509 5757222.214 5837807.882 6281090.188 3766353.218 3770215.583 4440676.96 3406120.152 6331879.557 4291148.36 4879999.447 2717687.467 4075288.612 3681207.909 3714271.831 3539786.122 4469940.187 3304727.785 4334785.165 2-Hydroxyphenylacetic acid 6795393.127 5125249.245 7890929.65 7361738.484 6614761.557 11098879.02 5368729.38 5590798.092 5587754.298 6209046.192 6923621.102 4810352.889 5377014.273 5466271.792 6457031.043 5416569.532 4058877.489 4225199.756 6806255.358 3096321.554 6375288.834 Pyrocatechuic Acid 115903566.8 50771630.06 87793877.2 61605810.81 14848632.22 20489447.71 45258127.84 46572427.1 45903356.29 48819338.6 105723913.9 41573086.56 53322528.84 21591811.59 48398279.82 48235917.69 31625357.53 23888918.55 65989030.3 33551388.41 65830957.31 D-Histidine 13001489.85 12634366.05 13626924.75 14963102.53 10641168.89 12167625.82 11569299.89 11751151.88 11868574.48 14001486.53 14053674.34 9110229.891 9785258.76 9168853.595 14939257 9614145.531 8010158.842 8183115.41 17093247.88 9993152.313 15272758.34 3-Methylcrotonyl glycine|3-Methylcrotonylglycine 9784843.844 7166331.577 10055315.7 12831973.46 12967691.18 24204153.6 9400248.28 9417574.055 9811433.436 7580517.816 10164190.64 11869307.6 5799408.115 7959561.567 7672954.436 9145319.546 7620357.036 9109246.486 4193137.969 3272925.553 12367053.7 Betonicine 13357633.69 13180371.47 15470087.73 21680552.22 26934548.36 13640343.61 14245702.3 14240751.4 14240635.94 15771723.47 20112664.1 12055905.35 13032541.93 9832791.021 12227774.5 13720617.69 15801861.56 12035402.56 16188256.02 10195023.25 12121849.08 N-Isovaleroylglycine|N-isovalerylglycine|Isovalerylglycine|2-(3-methylbutanoylamino)acetic acid|Isovaleroylglycine 6127814.976 8777391.375 4693536.252 5378070.89 6269723.308 5258395.424 5180737.225 5140163.761 5180714.634 5091759.332 8890978.593 7637762.075 6920392.214 3774527.695 8862411.814 8445980.185 6480497.198 3540796.215 4909915.085 4155532.304 3393793.831 2-Methylbutyrylglycine|a-Methylbutyrylglycine 81792946.14 56853048.78 70035535.78 129796541.9 61967040.52 78142705.23 53135050.64 54331074.31 54338443.09 78036192.23 80666215.12 38495679.94 42437790.69 24473606.42 68243850.4 41155741.87 30128595.45 32146804.23 47175556.47 21569664.04 57918119.3 Oxoadipic acid|Oxoadipate|2-Oxoadipate|2-Oxoadipic acid|alpha-Ketoadipate|alpha-ketoadipic acid|2-ketoadipic acid 29883454.63 13957873.02 12931170.19 21151178.31 15337845.8 21949357.61 22473485.13 23237060.2 23233358.68 21115551.36 87757771.9 33549827.13 36722272.9 13122770.04 46879799.12 15496068.31 11082263.88 18445377.86 5993692.186 6588442.862 21519956.86 Pimelic acid|6-Carboxyhexanoate - 30.00 Ev|6-Carboxyhexanoate - 40.00 Ev|6-Carboxyhexanoate - 50.00 Ev|6-Carboxyhexanoate - 60.00 Ev|6-Carboxyhexanoate|pimelic_acid|pimelic acid|Pimelate|Dicarboxylic Acid C7|6-Carboxyhexanoic acid|Heptanedioate 4930121.632 2380232.451 4697160.278 3910948.907 581780.0141 1863600.566 3688120.629 3687965.62 3558326.286 4410236.424 7100595.632 4127118.417 5456770.894 2713932.665 2885676.413 3003080.153 2664505.918 2260027.461 3413014.313 2315394.531 5026126.414 3-Hydroxyoctanoic acid 10449220.23 15927895.66 8502135.368 17079282.23 9453126.762 11730974.77 13116367.57 13185474.95 13117650.61 13352372.84 22817683.04 18051237.35 18441119.25 11605285.79 17057468.22 13866189.47 10360517.3 14969067.58 9402135.545 7710991.705 17977089.67 alpha-D-Glucose 38832040.13 42095601.38 37309255.75 40587154.13 37110449.36 31480479.33 41001787.68 41004258.97 41872625.17 42329039.69 47521061.44 41786288.74 53076036.72 43614600.57 48462366.52 37035497.71 45598147.89 53939263.09 44405867.22 46697107.82 38595782.38 p-Coumaric acid 3862014.904 3827503.364 3617483.132 8076662.798 23225708.74 2862432.736 3788000.048 3788333.425 3838947.041 12019956.33 9437894.718 7648224.714 5508009.97 3755825.659 7302373.585 2856058.516 2467701.355 4803323.217 2709690.627 13373710.2 5754581.802 2-Hydroxycinnamic acid, predominantly trans 46797443.39 48826358.72 26455514.21 63101660.46 40279740.44 30968430.99 42447179.13 43554974.05 43542795.18 94647266.69 119461378.8 41980237.93 43866293.19 23727026.34 82787733.58 19524512.32 23261665.66 18054872.05 15820845.4 31990137.06 41454916.66 D-Phenylalanine 151100142.6 145075264.1 187512249.6 189883191.6 198677390 196489780.8 158042794 164252801.7 164199382.7 181554218.4 240491738.4 150686707.4 188672057.5 159317593.1 219651467 130429616.1 146219777.4 127377131 125329381.9 148388560.1 172041800.1 Terephthalic acid 6696945.747 7556506.592 6592419.172 12914869.95 5263394.172 4122352.926 6365255.781 6377152.405 7442085.63 9901124.245 13432897.66 6091718.758 5345252.807 5440966.609 11630470.2 5462604.92 6011287.582 4592508.031 5261616.591 5744703.279 11303772.26 3-(2-Hydroxyphenyl)Propanoate 8723650.668 5551993.13 3734119.855 5407057.324 2103802.846 2437971.563 4638301.589 4638301.027 4644521.374 4149412.897 16691752.26 4036303.099 4899370.169 1695782.043 2736668.851 2041923.074 2579404.639 1335766.562 3023888.238 2408579.496 4019908.406 3-(2-Hydroxyphenyl)-propionic acid|3-(2-Hydroxyphenyl)propanoic acid|3-(2-Hydroxyphenyl)Propanoate|3(2-Hydroxyphenyl)Propanoate|3-(2-Hydroxyphenyl)propionic acid|3-(2-Hydroxyphenyl)propionate|O-Hydroxyphenylpropionic acid|3-(2-hydroxyphenyl)propionic acid 110568296.5 68628832.52 26843212.79 48596743.32 23809511.32 17642131.35 41475946.32 42809637.07 42807333.95 33105789.31 226407927.6 35956571.58 34899431.27 11942022.07 24426221.44 15729179.36 14108266.17 9929986.787 24653222.8 18376749.28 30582556.59 4-Oxononanoic acid 2249131.999 2289688.085 4262382.527 4216444.484 3777451.677 2831964.27 2884099.068 2944003.068 2884271.156 2345017.324 2365867.835 2082490.253 2113949.591 2020396.784 2041744.13 3915947.311 1240632.048 2562251.135 13539691.57 1856144.674 2278320.54 6-Acetamidohexanoic acid 79451283.1 51986328.22 62934942.66 59727064.46 48512952.74 57415752.37 58831835.14 59475816.7 58888917.49 96561413 127704625.2 52501736.09 66089867.09 49805888.9 109702156.2 46936910.98 37041361.6 39854287.04 35799281.56 30027274.15 62287154.85 Hexanoyl glycine|Hexanoylglycine|Gly-C6:0|1773416 26141269.74 54360700 50601583.6 132656086.4 133639583.8 212657738.7 74990579.04 76039096.66 76032510.44 37602677.47 52818039.86 104114869.5 33876781.65 81966669.74 68057565.29 89554952.71 75801513.55 158105353.5 37323460.54 32270487.56 71899300.41 trans-Aconitate|trans-Aconitic acid|Aconitate|Aconitic Acid|(E)-Aconitic Acid 394830799.8 388447647.9 431854474.6 516259223.6 419116750.1 481496476.3 407448649.5 418009448.3 417874348.5 343099871 421251206.9 480333627.3 441359774.5 381414909.9 431972982.3 367097075 306191788.6 399942604 412330310.1 294935253.4 472730904.7 Cis-Aconitic acid|cis-Aconitate|Aconitic Acid|(Z)-Aconitic Acid|Aconitate 1753614.926 1997634.203 1688845.807 2350789.004 3064896.375 2023245.134 2153758.918 2061387.664 2154479.767 2161421.7 10714119.2 1994911.879 2165464.852 1689178.431 2310048.631 1791568.852 4645512.135 2733872.311 7462721.318 2730518.91 1732602.915 Suberic acid|Suberate|Octanedioic acid|Suberic acid (Not validated)|Cork Acid|Hexamethylenedicarboxylate|Gly-Pro 13001517.04 12033141.01 15130160.85 18364682.05 15533214.03 12993462.68 14560739.47 14785115.73 14784833.62 13818339.31 20178689.04 18430463.43 18414257.59 11037946.95 13069894.19 13590016.43 11518452.34 13021151.79 21489021.82 10611121.62 14206143.7 Nalpha-Acetyl-L-ornithine|N2-Acetylornithine|N-Acetylornithine|N-alpha-Acetyl-L-ornithine|N-Alpha-Acetyl-Ornithine|N-acetyl-L-ornithine|N~2~-Acetyl-L-ornithine|N-a-Acetyl-L-Ornithine|N-Acetyl-ornithine 9319110.537 9770671.232 10651043.56 11185176.83 18840249.96 18306743.73 10883383.26 10912864.54 10907093.6 12487371.65 16590811.32 6206383.156 9520088.425 7269750.769 12847423.03 9549188.406 10002297.98 7044451.239 10136662.48 7128936.114 8205472.835 Citrulline 20813741.25 15817902.02 12788521.66 32616556.57 11599235.88 178962.9148 12564171.83 12736456.53 13146368.37 22896622.81 13767471.06 8088754.323 15798282.82 10942289.24 9922414.462 18096819.55 9800895.387 8101705.53 12892644.06 6217226.757 11821560.58 2-Isopropylmalic acid|2-Isopropylmalate|Isopropylmalic acid|3-Carboxy-3-hydroxy-4-methylpentanoate|3-Carboxy-3-hydroxyisocaproate|isopropylmalic acid 464895.3019 913617.1058 1199978.368 2531893.54 251229.5011 524181.1594 1353100.734 1342728.654 1050583.051 3824063.2 4147181.572 569917.9241 1914999.177 709202.5723 2249872.767 618503.8252 443418.4149 595978.2975 663193.6741 506245.2739 831588.1055 N-Formyl-Methionine 9873539.697 11734641.16 10729836.99 14749152.3 12673835.72 13556447.76 11291072.56 11376579.07 11375907.48 13707761.3 16650735.54 10572958.53 11080302.73 9538998.052 12085563.8 9809313.502 12580183.48 11393768.43 8450077.131 8471665.967 11130861.09 Formyl-L-Methionyl Peptide 4413124.466 3077558.908 5601324.105 4979608.222 5911905.555 8113130.667 4625845.381 4941572.745 4943467.269 4578608.722 6804683.493 4481468.998 4168107.733 8524099.238 9638518.818 6260259.407 4519308.636 7004450.733 4828527.935 2531149.08 2105666.926 p-Acetaminobenzoic acid 485535543.7 307648305.4 552620441.2 392771681 71009611.89 70741520.82 282465125.8 290456656.4 290369478.1 267265308.8 470532781.9 313991421.6 416374922.9 130716608.8 190058482.8 229909992.9 347525590.2 170070165.2 287179878.9 145471307 296107160.6 (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one|Sorbose 45053140.16 27006206.56 51768532.28 35937492.55 5704128.863 7031131.641 25182950.05 25927662.38 25918904.05 23261031.67 42030887.71 28720128 36091727.53 11228859.58 17335435.31 21035952.91 33072725.02 15075578.25 26410330.32 12686073.68 25632025.06 D-Galactose|Galactose|.alpha.-D-Galactopyranose 5518680.563 8216064.775 6172618.44 7454018.535 4938978.533 4270586.284 13911168.55 11729118.29 12284346.26 4540336.803 6331165.434 5025953.283 9508400.266 27750731.26 9040929.702 3699802.029 5156471.176 8477343.486 5413426.228 10172261.85 3949415.308 Mannose 4129947.748 7815623.507 3258274.295 4305483.932 4232688.27 5545466.443 8735287.465 9996367.166 7777182.564 3650998.779 4298839.145 4354723.378 5935876.697 4059070.631 5307235.122 4932356.696 7412761.736 4750396.32 5781143.494 5311237.384 3880114.929 L-Tyrosine|Tyrosine|L-tyrosine|Tyr|(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid|L-2-Amino-3-p-hydroxyphenylpropanoic acid|Is_4-Hydroxyphenyl-D4-Alanine|L-(-)-Tyrosine 13955930.99 14630012.53 12473375.78 13719766.5 13667246.92 11824812.24 14199842.12 14200506.33 14386841.63 13539694.62 15330481.5 17077405.13 17708071.92 14640475.47 14924289.79 13031212.79 16223133.06 17325230.76 16406519.27 16970438.18 13746812.86 Hydroxyphenyllactic acid|Hydroxyphenyllactate|3-(4-Hydroxyphenyl)Lactate|3(4-Hydroxyphenyl)Lactate|p_hydroxyphenyl_lactic_acid|2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid|DL-p-Hydroxyphenyllactic acid|2-Hydroxy-3-(4-hydroxyphenyl)propanoate|DL-3-(4-Hydroxyphenyl)lactic acid|4-hydroxylphenyllactic acid|4-Hydroxyphenyllactic acid|3-(4-Hydroxyphenyl)lactic acid|HPLA 61798538.71 71107019.99 65368035.67 65396687.7 69901513.32 82995461.11 65367501.44 66626567.35 66602678.52 83626811.67 118541979.8 85052838.74 70587291.26 51924622.71 70487072.95 44625187.19 49368698.98 53784994.48 47813710.06 52098117.05 74465909.39 4-Pyridoxate 27424443.03 18057286.37 42474872.18 47266630.27 21104945.71 15215639.37 22776136.74 27023833.72 27008432.67 12548756.42 28911328.38 18914361.08 21915071.81 17366803.89 20591262.64 33902252.89 15285942.29 24143925.84 99915448.93 24026477.25 56419168.83 3h-Adrenaline 8574286.308 2828609.191 9437437.111 6788055.596 4307612.097 3966105.669 4730890.966 4863010.826 4781539.302 5128539.983 9249556.257 4927586.342 4390391.272 2476235.823 4220478.083 5617676.48 4883204.368 3451169.462 7746652.39 2148748.242 4365682.155 10-Hydroxy-2-decenoic acid|Royal jelly acid 48394894.81 67289109.79 22923554.28 63818898.36 17070244.8 15295306.5 50797100.32 51182202.25 48904751.7 80295191.18 147925401.7 46447202.9 81924977.79 24231721.08 111102685.9 32003986.24 23853478.08 24323858.37 25142925.34 42902588.71 84134146.54 Indoleacrylic acid 3732443.154 4144332.204 3140124.747 3365007.128 1461292.644 524933.5479 4232482.854 4365541.958 4364884.566 3425871.871 9690913.125 4612962.136 11841449.01 3909433.802 7624476.402 2832410.3 3372603.566 2073924.427 1605058.023 2596584.395 1692196.019 p-Cresol sulfate|p-Tolyl Sulfate from METLIN|p-Cresol sulphate 133611999.3 509733569.8 853212098.8 325325453.5 1453081402 881504663.9 801965893 817269787 817113987.4 755044245.9 1895291035 1190929223 1199922462 1149417744 652252504.3 1235223452 595024833.6 765662598.9 370006651.1 497330293.9 681148856.8 2-Chlorobenzylidenemalononitrile 2093378.938 1865929.375 3231653.956 7440939.246 6146436.748 7052881.157 7829339.048 6338053.551 6327694.378 8094307.845 4881172.65 4513713.53 2809890.53 5506708.153 8467077.627 36176407.36 3851816.184 4484523.605 14924164.34 2366250.307 9869577.715 1-Hydroxy-2-Naphthoic Acid 142981116.7 99309448.72 98918653.91 99595965.43 11440277.59 48699771.64 95192741.51 97267581.56 97259615.62 131364403.1 16832498.14 112125634.1 62463306.09 107291607.2 17428917.25 90994482.58 81078196.9 76695256 61096900.26 110443426.4 139282088.7 N6-Acetyl-L-lysine|Ne-Acetyllysine|Ne-acetyl-L-lysine|epsilon-N-Acetyllysine|N-acetyl-leucine|N-epsilon-Acetyllysine|N ALPHA-ACETYL-L-LYSINE|N6-Acetyl-lysine 13209043.65 12169892.77 14692187.6 10464946.7 9340824.914 13024036.38 12081649 11370844.15 11322156.51 9761925.884 13288709.74 200963.545 9374258.791 9651864.067 7560515.604 10165257.69 9671043.285 9312707.588 10081391.08 10247180.41 9578781.534 Nonate 12892251.46 9240595.662 8583586.904 988091.8637 143204.3 14767813.16 11694210.47 11648363.06 14231133.35 14536886.11 12093971.59 8161965.66 7522446.445 8620618.895 6068072.178 11698652.04 8992263.342 8691052.093 8454133.015 8508704.215 6061550.954 Azelaic acid|Azelate|Azelaic Acid|azelaic_acid|azelaic acid|Azelaate|Azelaic acid (Not validated)|Lepargylic acid|hydron;nonanedioate|Finacea 68698734.63 56327752.1 57292908.02 113425164.3 65799183.95 44493090.49 59995546.25 60457065.02 60456746.14 60631164.53 90736721.06 56272305.87 65755721.51 25668211.57 64377987.06 61773507.24 51571044.91 41952018.18 62430898.14 42678937.82 53761331.91 3-Hydroxycapric acid 8260523.636 5826230.616 6015779.473 8853662.557 32613824.2 57449051.01 12158557.18 13199865.6 12208750.03 9290715.545 9051826.463 34214683.31 11215837.23 28729765.4 8590010.383 13829199.95 4714843.871 40925115.74 4828540.06 4946946.949 13170567.71 2-aminophenol sulphate 16355645.74 10551771.92 17004757.75 7977457.495 1695431.287 1765564.171 8495939.028 8927421.07 8925292.251 7954683.47 30845338.78 14958466.65 17455657.78 2517952.458 8240525.726 6961978.065 9683310.188 2339518.097 3145932.623 5048935.999 14582762.88 Kynurenic acid|4-Hydroxy-2-Quinolinecarboxylic Acid|4-oxo-1H-quinoline-2-carboxylic acid|Kynurenate|kynurenic_acid|kynurenic acid|Kynurenic acid (not validated)|4-Hydroxyquinoline-2-carboxylic acid 5065239.941 3834140.301 8301790.377 10847433.3 6130715.389 3516260.532 5058308.514 5289018.993 5088696.38 4367335.469 9197981.121 6240490.295 5272048.697 2184296.365 5574895.135 4588386.23 4322797.23 3744731.65 4731836.289 2346623.629 6862330.677 N-Acetyl-L-glutamic acid 5659836.695 6343479.738 2633177.768 9522004.014 7545499.052 4669758.241 6116800.651 5441004.925 6119216.399 8209193.38 28560717.45 4488271.608 12119579.76 3646129.225 15228372.07 4631904.66 8091353.576 4955950.704 2375694.942 4955129.148 3794329.168 1-Carboxyethylvaline 7569550.522 5950407.344 5721676.013 2313791.98 5703669.143 2395790.256 5437827.105 3685749.972 5473901.488 3241953.061 7182974.977 5777769.268 6875018.935 1918978.333 1651613.615 1022044.307 5986546.377 5816365.812 6847540.463 686803.9256 989940.5309 2,5-Dihydroxybenzenesulfonic Acid|2,5-dihydroxybenzenesulfonate 64952734.09 31965537.46 75708893.94 30899626.19 7267246.027 6407393.609 33513507.77 35294820.15 35359991.42 34130715.29 93226103.51 56891158.63 43313761.82 13336584.82 25370752.22 32198516.96 37035299.09 11328807.32 20666048.1 24504330.33 49560097.39 Pyrocatechol sulfate 840405482.5 472063215 891840250.5 439729263.8 121132264.6 134436968.6 502409031.2 532632518.2 532802493.3 471817062.6 1179831995 733936169.7 713909911.8 186510678.5 405582108.2 492026456.6 536163270.6 211395588 335887464.3 358951178.6 702783539.6 5-Hydroxyindole-3-acetic acid|5-Hydroxyindoleacetic acid|5-Hydroxyindoleacetate|5-Hydroxy-3-indoleaceacetate|5-Hydroxyindole-3-acetate|5-Hydroxy-Indole-3-acetate|HIAA|5-hydroxy-3-indoleacetic acid|5-HIAA 14282282.17 7704111.041 12779492.38 15927261.25 6286231.045 5966076.074 10323453.29 10708378.76 10704388.17 10348775.91 16780202.69 8990325.907 9580099.262 3756933.794 9114439.316 13829045.55 21467025.41 9197434.637 10825821.85 5654492.767 8156136.125 Isocitrate 15791310.12 20603119.14 26804707.24 23354682.41 22439296.95 28364603.09 7287787.014 12559170.24 8086413.306 11133029.44 26475912.67 25007766.98 26802877.43 21447709.62 23061184.91 80584839.19 51934611.02 16188506.49 11127969.83 12353289.52 25897293.19 Isocitric acid 0 9321159.844 5274502.305 3917812.1 0 6645062.036 0 8722538.25 12249407.7 2358986.73 19640557.75 15216059.1 14020058.8 10631395.67 18208822.01 8067861.202 12247745.79 12166433.06 0 6595082.425 10811464.14 Isocitrate|Isocitric acid|isocitric acid|threo-DsLs-Isocitric acid trisodium salt|Trisodium hydrogen 3-carboxylato-2,3-dideoxy-1-hydroxypropane-1,2,3-tricarboxylate|DL-Isocitric acid trisodium salt|DL-Isocitric acid 2101875142 2204451389 2302677155 2557749731 2482993955 2650897225 2354792922 2354935947 2427882978 2362063355 2854619464 2600159852 2739791054 2188525173 2613623433 2061023861 2046368508 2364646037 1713597027 1798107533 2570512376 Citric acid|Citrate|2-hydroxy-1,2,3-propanetricarboxylic acid|Citric acid (Not validated, isomer of 227)|Citric acid (Not validated, isomer of 228)|Hydrocerol A|Citraclean|Chemfill|Citric acid,Anhydrous 980742830.5 883704799.2 1096695098 899698835.7 813367398.2 1240891945 901661410.1 918465770.3 940272611.2 949953887 997789786.7 1131106285 1261523154 1099404912 1018341572 881445572 614107202.1 876258266 917157916.4 551305669.4 724398189.8 2-Methylhippuric acid 9724345.744 20429270.62 19753293.85 21995298.34 21553790.09 13220256.89 14912411.93 14924236.51 15926916.24 10721777.53 19490842.51 17962962.65 18481587.1 8403297.64 14814705.73 13860104.58 11970594.61 9852591.277 10290122.52 12072502.54 14707117.95 N-Phenylacetylglycine|Phenylacetylglycine|Phenaceturic acid|Phenaturic Acid|phenaceturic aciid 69917716.11 106564421.3 153011784.8 171120850.6 184787550 121245654.9 113025402 116803557.2 116805068.5 89006637.86 189560612.3 145695549.9 183453110.2 68892097.38 126467958.1 126160263.9 88390054 57217846.38 90817006.32 91349504.64 121033617.6 Isobutyl 4-hydroxybenzoate|Isobutyl Para Hydroxy Benzoate 11102134.01 11896698.84 11933649.14 10248773.89 11592910.33 11914431.47 10604149.67 10622169.88 10683611.95 13022437.12 11244240.1 11965268.42 12182801.48 12382362.18 11595170.51 11700323.13 11094141.97 11585876.42 13825028.45 13088424.78 12196214.99 alpha-Methyl-m-tyrosine 5272145.138 5018173.349 5044468.366 5002778.907 4994914.636 5105942.167 5199217.804 5199581.116 5223105.881 5355020.242 5259587.972 5706156.799 5266754.906 5511313.746 5398168.964 5265863.312 5326221.267 5315405.076 5084424.717 5024033.029 5425419.342 D-Galactonic acid|Galactonic acid|1726059 16057682.46 12665519.38 14455211 19905119.75 11456841.44 10780124.47 11811775.69 11818855.71 12362105.15 13668945.86 16887424.42 12182765.66 11283453.99 10809746.36 10761553.94 12225272.85 13263679.08 11446207.05 11118148.86 9863964.731 11847207.59 2-Propenoic acid, 2-methyl-, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester 798009.5226 108106.3949 1552082.728 1191219.957 819550.1119 555536.942 863442.1003 809570.2645 808968.415 917973.7204 228509.8904 313955.7847 247029.7392 158828.5659 244903.4354 1154461.05 382790.4048 752498.1462 5490549.844 142094.0125 913904.3797 Ecgonine methyl ester|Ecgonine-methyl-ester (EME) 1975288.211 4076034.809 3663900.143 7298967.261 4266942.202 6925094.799 4529940.947 4594336.03 4594897.64 2023173.018 1938218.274 5036749.922 2719580.872 4715450.536 3668977.703 6169173.112 4892755.567 8589157.296 3486928.907 1870236.217 4518833.908 4-Vinylphenol sulfate 5219126.475 3880986.552 4470764.127 3856926.566 0 0 3448112.089 3485086.546 3485050.752 7265223.589 14043624.41 4756647.068 5481231.56 2028864.823 6124669.583 2241227.011 1929513.303 404785.7595 0 1191276.717 3989456.4 Capryloylglycine|Gly-C8:0|Capryloyl Glycine 4106310.414 8064011.688 5956350.319 12790955.88 13257923.07 19114294.14 10229504.05 10322492.89 10323428.78 6051399.47 7075961.71 17586853.02 6125777.9 14331360.03 10067599.72 15630740.66 10415577.6 25006095.97 7476604.237 4639505.964 12753563.75 4-Ethylphenylsulfate 701512940.9 366474356.4 770731477 466656229.9 53531105.75 13112183.52 444023331.1 444037157 448342188.3 475662875.3 709387024 474304551.6 535478380.2 617049158.5 621721319.9 279871875 417627653.9 321175648.3 527913139 205185669 439196435.9 Sebacate 392241.0396 661772.2764 681901.4514 1278774.228 1261268.928 901290.7558 603878.3474 1191190.601 1207117.514 706994.4808 388013.9637 94671.44472 1113595.898 0 757204.6839 1057911.561 850294.0502 2244264.892 3605750.991 1355126.64 1079927.75 Decanedioic acid 13888619.2 18173456.84 9995399.094 22602248.77 11938539.18 16567197.37 15505045.3 15952702.65 15913970.51 16931811.06 29608610.78 16668836.27 19808656.48 11725388.67 21093908.19 12889551.9 10144324.84 15178314.51 10343128.12 13521853.76 19370603.54 1-Carboxyethylleucine 112890319.2 110624761.1 72655443.37 130398991.2 181746782.5 85434676.14 125670906.9 125673922.8 131781779.6 158868439.5 248561515.4 103774707.4 161426410.8 94383007.86 181448971.9 104984879.5 138343271.5 108662453.8 60086353.68 95372385.41 107548057.6 N-Lactoylleucine 761351.9469 1252822.119 604253.6777 1664217.008 614890.9679 1223156.047 1183576.293 1182925.588 1086154.541 950502.8857 1943554.916 1262030.771 1572334.629 898129.2172 1378198.066 843610.2891 844763.6663 1353038.644 578044.146 1032615.005 1176755.313 D-Tryptophan 196029773.4 322462757.7 270122760.9 434509063.8 249214914.7 321519201.8 263134459.5 275673839.9 275580269.5 250008976.9 368667501.3 299079355.1 326097413.6 285602233.9 372871238 241179939 257998918.7 262075661.3 179166879.2 241680035.4 317615817.9 Xanthurenic acid 1449961.183 766277.9217 2063263.276 1064292.736 1553543.691 870486.8135 911916.4564 963607.5512 963541.1034 540183.0006 332017.6277 994232.7173 372208.6986 671180.5346 618606.6483 860281.3328 643256.8722 571537.8396 1867219.828 773685.9682 1256091.211 Cinnamoylglycine 178392800.6 130212830.8 88299057.71 161097222.4 110427667.6 115791602.9 111742018.8 115485113.5 115481067.2 145586081.5 391047144.7 119196725.7 105374139.4 93673551.76 109567345.9 78839000.09 63041697.09 62400144.31 61669457.28 108606892.6 115147372.5 DL-alpha-Lipoic Acid|(R)-Lipoic acid|ALPHA-LIPOIC ACID|1,2-dithiolane-3-pentanoic acid|Lipoic acid 10139916.49 10717441.14 5302193.893 11444504.48 5340436.524 4867368.942 9367023.42 9471883.263 9379718.806 18564160.86 16428805.56 9268381.473 9693795.673 4923806.786 15099877.39 7010749.391 5101143.993 3517314.464 4942562.155 6528496.645 10271708.9 2-Methylcitrate|2-Methylcitric acid|2-methylcitric acid 17298266.01 10185650.54 14249445.64 11895586.1 7851428.565 8433290.882 9920166.616 10619515.68 10559731.17 5070904.649 15667004.03 12388469.99 20925586.27 10242631.45 14826965.23 10868542.64 7185272.626 5986212.942 10066527.63 6120374.858 10402175.88 5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid 16965156.12 7882678.259 18632443.4 17258035.41 14983418.6 4261916.682 9712222.401 10614120.56 10625209.35 8194492.225 16326045.21 11735166.68 14056274.03 3374900.435 8250429.11 11553680.14 13345227.72 9244189.821 12568003.42 4167603.245 6196480.552 N-Acetylphenylalanine 41834913.38 39095323.96 36517439.32 44625923.12 43247424.64 39308136.08 38157269.05 38223376.2 39010050.68 58379147.31 40430069.35 39430714.52 39053337.59 33411703.01 67682830.92 29182526.31 24278565.09 22143660.86 23981180.42 32087613.36 40710134.26 1,2,4-Trimethoxy-5-propenylbenzene|Asarone|Beta-Asarone 17226848.36 17190935.04 22791774.54 20501552.45 18535098.04 21697976.43 16248612.73 16610246.36 16251324.46 16656801.4 18224634.47 20774400.61 20514898.13 22352215.93 22588226.52 19231284.08 19180530.34 21202804.75 25003770.25 17418271 19070696.5 Hydroxyphenylacetylglycine 1986805.658 580624.6617 3397891.795 2337675.745 1612404.092 1397610.603 1489010.457 1552159.801 1552380.107 1612875.301 1117455.822 974974.9537 1134643.84 808124.6446 1118018.862 1652382.404 1031749.453 1491631.787 4953278.203 658774.2392 1660204.672 Hexaminolevulinate 5769318.764 4462183.963 1530875.462 4845127.857 1995806.786 892345.3836 6116048.954 6311582.871 6114905.8 22015027.49 28275870.6 5409285.015 8889084.983 1018264.949 18381617.72 1924133.132 1871330.274 700908.6544 2222272.108 1764799.904 4305878.383 Ethyl butylacetylaminopropionate|Ethyl 3-(N-butylacetamido)propionate 252388.941 1399155.344 981548.8153 1847546.81 7222246.448 19928016.44 3197654.096 3481532.683 3199904.562 1062735.507 34220163.46 6059250.261 1658077.063 4915318.824 1265693.701 2864419.99 915902.5711 10116669.3 1049914.779 1156974.562 2968692.004 D-Mannose 132703994.1 164744636.4 135569298.8 146958858.5 103246439.4 128886878.8 149886256.2 160139898 160173649 124238813.7 165334146.5 172258095.2 234445621.4 172529659.7 204257310.1 140757547.5 145526974 168495123.3 131968038.1 171585603.1 175840955.5 D-Glucose 2031926758 3557343969 2695423359 2136457737 2619887005 2673608553 3102053185 3239697131 3238911798 2023502134 3508834741 2349940859 4143619276 3624809442 2552372596 3059322325 2419348463 3881521079 2152420533 3884122553 3301531391 Undecanedioic acid 16753140.86 10890976.86 20295820.53 39847698.13 16713018.84 9279324.671 13474294.38 13568226.43 13474156.35 9093805.117 17205037.13 9520315.145 15232459.53 6944116.237 10649379.4 14538920.29 13439631.66 12355085.21 8261806.213 4757938.533 7885351.612 3-Hydroxydodecanoic acid 792188.6631 2573236.751 2296501.144 3159983.016 5702722.733 11012613.55 3798854.525 3800126.916 3889845.488 2485030.167 1872774.897 6295399.631 3329859.219 5832689.397 2408245.412 3715883.542 1557583.827 7427435.109 2135435.05 1753781.326 3448055.939 Tyrosol 4-sulfate 11756106.68 11928741.17 14145171.85 13635877.28 7122398.772 7412811.481 11197505.73 11262509.84 11262652.23 13624362.77 36735274.46 15025492.93 13106190.68 5676974.227 9379118.229 5258427.677 6436146.284 1924391.913 6727698.493 3311422.842 11418964.22 2-Hydroxydecanedioic acid 7438155.443 11096418.83 5458888.745 8537103.075 6854657.271 8455857.623 6557755.053 6557679.285 6204507.375 8587899.302 13900330.57 9369270.665 6030309.323 4356668.315 1038250.793 6969101.362 4294311.825 2424328.33 5080194.228 744109.9339 5970490.891 Pantothenic acid (Not validated) 230010662.7 241959824.5 232345764.3 260587859.8 343682726.3 352706619.6 207882787.3 216447594 216486951.4 236522371.6 302757285.3 273606898.1 200133705.8 232119293.7 306563930.3 161195646.8 182575752.1 192846165.2 146304504.2 173727261.8 277869850 Methylpyrogallol sulfate 3 11403065.18 4977592.734 5559979.925 6806292.376 2331047.24 2348603.208 6278160.378 6704953.478 6700355.422 8288814.16 31394678.32 8325796.309 16201841.58 3694972.748 6154699.88 3661375.652 3513074.901 2405481.426 1378323.895 3427987.867 4644831.624 2,5-Di-tert-butylhydroquinone|2,5-Di-Tert-Butyl-Hydroquinone 2411013.239 1817279.508 3429306.685 4700502.348 3749342.532 2764638.562 3530807.212 3615793.613 3616367.215 2694328.731 1613645.975 2218220.69 2240392.047 2623230.851 3125551.873 2284657.232 2971966.444 5033310.981 3212154.821 2997930.218 3386887.413 N-Acetyl-L-tyrosine 6303872.667 10602999.52 7431921.836 13726410.28 6566505.232 12767299.08 9065815.307 9222885.128 9075371.478 15916262.86 17151091.55 10529735.98 12177332.83 5596927.72 14208297.74 5332066.409 5430837.129 6241148 4475510.529 5009563.591 9735302.651 Nicoboxil 3829716.583 7826995.763 7823273.434 11315435.84 9943410.493 9267654.057 9031539.505 7989669.468 7979609.732 4904236.625 2514946.437 10339449.14 4932320.167 13611621.54 15653483.19 12546419.93 7803862.102 13770365.32 5863274.185 4413821.64 8722934.143 L-Carnosine|Carnosine|N-beta-Alanyl-L-Histidine|b-Alanylhistidine|Beta-Alanyl-L-histidine|L-Ignotine|(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid 96420583.24 98169162.23 83743514 94066879.48 99581347.32 82437080.48 85269414.01 91634958.99 91512298.11 87941798.91 111309726.7 104273977 112300431 90252421.39 106682107.1 87565604.37 122480368.8 119693615.4 118448302.9 113072221.7 87520611.9 1,3-Butyleneglycol dimethacrylate 1030413.569 2430798.211 4458813.608 3900821.642 2067934.579 7138613.27 3281577.514 3520203.289 3290858.581 1754870.774 2136308.019 3808834.67 1235755.157 1415510.151 2770181.858 2843168.243 2394967.679 3669867.734 21060158.65 1330476.099 2449927.64 L-Prolyl-4-hydroxy-L-prolin|H-Pro-Hyp-OH 8595091.907 6360266.473 7075042.793 12109216.92 8519052.155 5687870.812 5041614.623 5139020.695 5137151.327 4671748.239 5071337.852 3662892.195 2950896.207 2195624.052 4307065.388 5240069.272 3621890.622 5236778.914 2558372.657 4115531.845 4810072.425 Traumatic acid 1235239.359 374733.4496 4038958.706 3588726.996 4085271.915 1899417.48 2384015.011 2485550.836 2384494.166 1369778.327 1134708.93 918743.2556 1102846.72 825109.5119 1001937.369 2248451.162 1018645.219 1759669.629 15916564.13 237744.7266 1978141.359 Traumatic acid|Traumatic Acid 11995993.56 11223189.09 13644421.67 22338005.21 12734930.42 13755370.31 11845258.79 12091488.79 12091741.26 7765437.962 15827417.82 15605589.64 14351564.35 9047058.246 8351901.976 12640183.11 11065242.21 10724388.23 24321580.01 5950572.993 12202556.05 Dodecanedioic aicd|Dodecanedioic acid|Dodecanedioate|N-Dodecanedioate|n-Dodecane-a,w-dioic acid 20342413.44 16618550.58 17067915.48 19548545.1 11014491.8 9764179.744 15680719.38 15945348.14 15681554.17 14587315.85 35349279.81 23220216.89 21885432.7 9033509.867 13055263.51 10301238.77 14111563.26 10817498.57 14030864.34 9173285.511 23601429.61 Suberylglycine 3238403.416 3735734.753 4546907.704 5317100.374 7253845.452 11136318.72 4430036.925 4628620.101 4627563 3736502.993 5320174.135 4530170.881 2772613.717 6136418.756 5743081.167 4573592.884 3902750.02 5253291.703 4123547.266 3073420.872 4652931.692 2-[3-(sulfooxy)phenyl]acetic acid|3-Hydroxyphenylaceitic acid sulfate 138400573.6 116077994.7 131690702 181974455.6 116360445.4 84477906.13 116946499.2 118443062.9 124805847.9 116187142.2 454017647.6 137313676.2 142553010.9 61651634.37 150373681.5 80054333.09 95633223.37 39826655.18 79460608.5 45848890.33 108513952.1 Artemisinic acid|Artemisic acid 14661707.32 14182191.87 16694979.7 17062662.3 15765766.9 15896668.55 15720527.49 15555014.34 15720405.16 13859482.48 15353626.07 14795451.1 14904752.84 15718319.22 17572412.13 14099775.05 16404777.31 17470154.69 15744049.99 16097067.13 14715680.33 N-Lactoylphenylalanine 13711109.25 7260470.781 4457637.154 8916088.327 4186283.243 3976339.362 8555594.562 8733468.833 8729848.818 18747600.83 30307445.9 12745320.8 7377264.934 5341782.015 15381697.6 3039494.632 2317868.574 2685457.594 2069877.16 4561661.744 13090733.44 1-Carboxyethylphenylalanine 70436730.64 78472654.39 54844873.1 80153113.31 97754314.74 69701040.52 76678833.94 78283922.37 78284256.21 89981368.05 152259975.4 77792722.27 97816219.14 58410722.17 105652893.9 58316513.46 80037898.74 69860167.49 40325811.21 84128408.04 81265846.16 (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid 2794492.766 3033748.051 2286977.218 3159957.981 1883795.99 1970892.868 2165228.975 2353841.748 2354152.737 2884386.029 595042.0139 2932641.501 2152785.124 3239752.417 2424005.252 2887172.098 2643695.665 2514264.553 2469680.287 2296574.622 2949040.521 L-Thymidine|Thymidine|thymidine|Dthyd 21555357.25 29795793.51 21498819.24 30059791.99 38248014.46 28863759.27 26287423.28 26204257.43 26231575.18 27236663.97 21269650.61 20295107.58 22848123.14 23665979.7 19640865.11 24999980.38 36312719.98 35586336.02 20176391.57 16560458.16 16416676.63 p-Coumaric acid sulfate|tras-4-Hydroxycinnamic acid sulfate|trans-4-Hydroxycinnamic acid sulfate 1082604.072 4207199.706 2146753.846 11768268.78 4057413.64 1025738.39 4139887.102 4270614.852 4268274.872 10140921.91 13406340 4754028.423 5533152.229 3290006.929 9176518.74 1024620.036 499298.8547 488618.3656 2584710.406 2110318.531 4848479.155 Dimethyl (3,3-diethylbutyl)malonate 7129565.19 5787615.492 8001614.167 12947821.36 7073433.885 4163827.95 6362241.132 6528176.9 6355846.11 4368237.93 9515864.695 6662805.229 8611417.167 4765642.767 5787465.84 6722347.801 5547588.743 5834385.232 3713348.406 3310576.63 5155996.51 3-[3-(Sulfooxy)phenyl]propanoic acid|3-(3-Hydroxyphenyl)propionic acid sulfate 207504097.7 59187301.28 128897454.2 148077407.2 162926559.8 32548687.47 84014236.16 85746640.08 85775159.03 79272802.51 210906818.3 96620610.77 99881511.14 16722081.74 121814385.5 17782913.11 28678787.05 15172809.61 116783324.6 37509971.02 47364602.68 N-Acetyltryptophan 53614555.32 43221502.64 45916275.32 52624145.31 37397908.06 39016804.22 47804670.24 48943107.03 48935114.2 59072820.94 93699082.37 81459923.88 51766871.07 49495082.55 62252029.11 55174950.82 32550961.35 49270338.22 31336785.98 29430078.4 49386997.86 Vanillic acid 4-O-sulfate 34069119.66 29173332.36 20422303.85 54273560.91 18246394.81 12796864.2 24445440.55 25182938.05 25304039.96 63192292.13 86160741.82 24768305.63 37744408.82 10442125.68 45179527.68 14769568.56 12905134.4 10088451.9 8101488.033 11792258.25 28289710.81 gamma-Glutamylthreonine 12865160.53 9709861.619 30223960.13 9475647.761 859540.5918 25645355.45 11906441.43 11908965.1 12167574.24 9170218.272 3861896.992 8785088.944 14189857.62 32302269.8 15786005.13 14144518.15 834199.0154 5785552.043 52729086.85 6069106.903 13197520.72 Ubiquinone-1|CoQ1 7289524.596 5709356.955 8534629.636 7905683.495 7951168.52 8009500.409 7515730.468 7580367.908 7062851.449 5573311.139 8567948.97 7608509.96 7914946.318 7892939.85 7577823.196 5749277.533 8805129.341 7613626.185 7355886.47 8090513.731 7916573.237 Trinexapac-ethyl 23695809.35 23586244.77 27168863.12 25320473.63 22287225.69 26222645.07 20912534.01 21174078.17 21179501.91 23573907.9 26510736.26 26532315.68 26933915.04 27023791.96 26930033.08 25804348.52 25356837.84 26004672.72 28504915.99 23167485.3 25146678.87 N-lactoyl-Tyrosine 2797614.966 2022656.782 810277.4878 1765592.323 710517.4843 1106926.889 2054675.52 2086961.031 2078249.182 5297900.754 6906111.939 3308469.035 2154450.466 980936.7212 3697273.762 644447.8505 387831.6306 612955.7827 464108.3547 1090058.515 3068202.304 Menadione bisulfite 4964288.066 11175566.77 783657.8266 610603.4138 2931373.738 6945969.704 6910367.71 7013449.51 7124258.22 3222997.009 42914913.79 14856594.33 28420962.27 7855173.555 10554762.97 136496.9504 5222884.553 1269626.97 2824761.284 3927105.698 699597.4641 Daidzein 1119920.197 1047560.697 327909.4333 1346920.508 443072.8446 485033.7628 1144799.556 1193075.97 1146100.898 4285625.915 5292822.855 1137298.502 2096056.793 564840.4341 3447188.505 308730.7382 454675.033 571803.9341 1336670.713 200630.9943 477222.8666 Daidzein|Diadzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one|Daidzein486-66-8|daidzein|7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one|4',7-dihydroxyisoflavone|Isoflavone base + 2O|7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone|Ddze|0498_Daidzein|4' 7-dihydroxyisoflavone 650910.7841 747218.1915 1141420.209 1920098.564 1283708.953 1748341.903 1661649.212 1609535.805 1610369.837 5553052.658 6737115.157 297218.6514 5105198.926 1774519.89 3664646.247 1105439.155 1060666.218 1901525.236 1433216.16 495819.183 1038579.852 C75 trans 9373382.069 10304585.61 8413327.828 8993902.63 5870607.539 5544644.528 10567104.69 10561082.8 10409373.5 10084842.09 20563792.49 17424823.85 17311346.37 11226020.71 12238828.77 9849335.062 9761215.95 10051385.49 6474309.575 3549956.285 13712904.87 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 44478798.84 41918486.59 33130024.22 31457707.32 33455321.54 24320348.16 30769563.28 33749204.45 30777746.65 50018302.56 52476826.58 50708904.09 32533346.99 26522966.89 42483188.82 26016565.44 31444120.17 25603055.56 8046840.604 32371906.75 41520717.59 Tetradecanedioic acid 1217993.876 2775551.684 1224322.473 1388060.863 831332.1051 1278350.103 1670589.822 1666280.482 1983753.781 795101.3536 4782297.309 1882232.397 2249988.151 1799400.451 1789466.522 1769434.768 1577444.976 2189947.797 575364.6037 348797.8787 1558193.997 Dibutyl adipate|dibutyladipate|Hexanedioic Acid Dibutyl Ester|Adipic Acid Dibutyl Ester|ADIPIC ACID BUTYL ESTER 8622043.476 12082383.89 4385025.537 11951881.01 3586604.762 4699192.602 8580982.475 8579905.749 8383919.343 11031502.61 25499837.36 11285099.1 14631225.22 5517281.702 11710421.65 5961128.444 4126095.484 6399316.918 3239047.665 4908231.436 12151085.05 Caffeic acid 4-O-sulfate 28312504.62 25400176.21 7581255.139 66155572.89 10262657.93 1944825.649 20202868.32 21493564.85 21543373.43 52162509.01 92570160.72 27567739.52 331827.5908 841648.5418 34413898.84 14058605.1 6845563.481 776379.9327 1861282.101 5809242.517 25904059.74 Glucose 6-phosphate 8996606.082 3907640.216 6161254.232 10059159.99 8353635.725 16176753.77 9356452.145 9552180.865 9553527.473 8854807.121 8791113.405 8725341.423 9536495.279 5450805.192 9535525.31 9107860.189 9148153.45 9952907.399 9694098.514 9609266.194 16172332.09 gamma-Glu-Leu|Gamma-Glu-Leu|gamma-Glutamylleucine|gamma-L-Glutamyl-L-leucine 40902638.49 46860313.7 52702033.89 48101511.01 47140977.76 59295915.41 42607570.84 43739860.28 43727750.63 51810324.34 79861835.54 41151517.94 41348462.36 40648725.85 63883689.58 45151793.76 38554883.4 37599442.8 29968270.8 19899885.13 40796957.7 Dihydrocaffeic acid 3-sulfate|Dihydrocaffeic_Acid3O_Sulfate 48368571.57 43884141.12 36458592.53 51593742.8 17603162.5 3922217.478 29471241.35 30030049.26 30025669.8 39452813.11 55764847.73 43206536.69 38612474.7 13442950.52 10666821.12 24147976.46 10524794.72 3893229.775 16228691.95 9996061.464 34395934.8 1-((2S,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione|2'-Deoxyuridine|dURD|(+)-2'-Deoxyuridine|2-deoxyuridine 49782316.94 76718745.48 52106605.6 103573630.4 100710595.8 67115845.26 56187222.26 58188197.14 58179186.71 55687817.03 64019394.9 53878068.19 55284233.41 57595930.47 49008840.8 65591394.88 94249033.96 103391095.1 41579275.51 56138495.63 41763724.39 2'-Deoxyuridine 7716052.714 11500290.81 7582032.752 15621853.18 14588561.7 11124646.48 7813591.282 7940570.842 8355480.906 8855012.858 9336281.961 8512061.698 9198645.271 8494567.96 9034611.049 9117422.682 10961571.44 15414307.76 7346809.609 7151290.99 7563853.955 2,3-Diphospho-D-Glyceric Acid|2,3-Diphosphoglyceric acid|2,3-Diphosphoglycerate|(2R)-2,3-bis(phosphonooxy)-Propanoic acid 7208215.619 4673116.79 22157856.61 7416969.999 5921597.353 9598413.444 3932261.423 5863166.216 5784484.788 5622961.693 4330943.374 6777765.289 4673085.922 4508224.947 5558749.345 5226466.357 3619750.708 5397922.16 7029599.745 1778624.74 638423.4958 Deoxyqinghaosu 8714417.168 9586111.422 7319309.905 7934629.407 2460558.719 1069914.1 6058407.79 6140333.717 6068597.51 7763870.172 18492806.21 7111446.857 10602957.63 2377670.812 5038769.146 6244633.829 3786827.491 1896580.389 7674578.845 5492396.623 8256045.304 Genistein 7731991.745 2675149.766 3928921.337 2974967.953 1476240.565 4279270.438 3022137.137 3022493.541 2944535.542 4909716.809 6014308.01 3449293.339 4262664.232 5612520.465 5670284.978 1206951.577 2903394.43 1857031.667 3667983.056 847011.9392 3153515.652 Genistein|Genistein [M+H]+|5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one|genistein|5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one|4',5,7-trihydroxyisoflavone|Isoflavone base + 3O|NSC-36586|Prunetol|4,5,7-Trihydroxy Iso-Flavone|0497_Genistein|4' 5 7-trihydroxyisoflavone|4,5,7-Trihydroxyisoflavone 558508.5192 385382.6353 567403.4467 553717.1032 532361.8048 536776.3537 576256.0238 575793.0754 632623.0414 2234990.234 3779362.121 531214.0895 4876437.927 761863.9798 1698483.85 560377.7527 585519.2706 463881.3214 596571.6668 379863.5747 476949.5325 Phenylglucuronide 8529575.764 10956356.34 7642647.221 7359698.954 4378838.794 9425122.42 7207287.952 7471936.792 7477332.949 3451814.583 8112552.631 7834530.278 16256425.62 2730210.258 6505570.823 5198862.529 9835742.775 3376343.736 4199848.599 9984889.894 9178574.774 2-Hydroxydodecyl methacrylate 3504194.914 3562554.59 7186816.076 4886642.186 7082386.679 5283420.96 4938437.157 5128280.669 5123097.29 2796837.747 6429377.488 6519882.544 6809231.432 4683864.136 2230067.277 4984695.509 3083004.3 4757946.183 7636073.264 1812813.804 4367387.731 Ferulic acid 4-O-sulfate 27242795.4 23050638.55 13184679.69 52292246.36 8245022.064 3194870.787 23021189.34 23715985.82 23729437.49 49189786.86 90982280.11 23363432.47 48672636.08 3602625.125 48641041.09 7417110.872 4039365.513 1823401.305 5522015.724 15043364.54 30237718.4 3-Hydroxytetradecanedioic acid 10932109.49 11529938.3 7205826.102 13991880.61 6098865.932 4180439.262 9789979.014 9468013.266 9468907.005 13310616.67 24208252.8 6793646.365 10156967.81 3771785.202 11325231.89 6965349.27 6234233.999 4732501.005 1963748.501 10649461.33 12854826.89 2-Chloro-5-nitro-N-phenylbenzamide 52386161.27 8619917.726 12375259.48 22108720.49 6867929.878 2442531.862 15004519.36 15376788.66 15384135.38 8581221.949 74099064.35 18648215.41 42120758.62 3633845.59 20914817.33 3505892.649 2706771.809 558490.2245 9541669.662 893470.7245 7882350.711 N-lactoyl-Tryptophan 2355838.411 320903.8761 2201062.612 2199582.099 1965316.151 3696965.579 692887.1804 781994.2328 691123.9639 290920.2949 977023.2202 1573235.531 898584.4869 92540.46119 0 796724.3258 1847812.269 631782.9044 154735.4048 135456.0535 852527.8992 thymidine 69319864.36 96023919.99 82024973.85 124423343.3 122763804.2 106829059.5 77256975.75 81025454.49 81021088.9 80951279.3 79733327.56 78507911.09 82919950.46 82273287.52 85797401.58 81480824.31 122623439.4 128712902.4 55581533.36 57759390.26 73155235.65 N-alpha-Benzoyl-L-arginine|N--Benzoyl-L-arginine, 99% 762282.2832 866198.2949 313385.1691 2253603.896 710172.3193 6257422.033 1008090.172 1022229.16 1025946.927 350626.6181 1794485.574 244640.9396 237471.1592 130234.0267 585723.7358 505066.5251 780411.6607 1231199.335 571373.2659 888243.9069 1656519.825 Fructosyl valine 57885599.62 55067782.77 30785337.45 56320216.2 83626158.53 28893274.52 48290012.69 48290153.79 48019712.71 65459129.77 128957023.7 40971440.28 51612806.38 28776000.3 61744697.38 48691390.88 71045604.25 60235751.73 15486972.39 38485732.61 51781464.34 uridine 1412157.716 1328357.737 1286486.197 2548698.73 3871970.978 2355394.137 2873566.726 2897508.118 2839704.932 2686551.487 4793259.635 3708797.356 2798419.89 12598731.76 4208053.666 1777615.021 3151711.543 6212366.693 827111.3448 961180.4321 2046897.671 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 2428979.227 2922740.891 2797266.847 2410467.697 2337125.674 2636084.893 3099689.06 3229354.266 3229356.982 3444300.794 5581066.235 4650787.341 6477751.631 4898104.656 4805261.23 3673176.832 3600679.818 5360259.849 2676274.514 685652.2499 3009384.88 12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid 1907526.656 2908018.245 4897814.592 14767080.16 11479439.03 1602167.365 4559363.215 4894753.869 4783709.436 2939147.537 2285320.691 11214142.68 2087515.363 3775856.193 4960468.801 1647353.86 6713175.137 4738824.095 3736481.061 3354659.294 9154129.758 9(Z),11(E)-Conjugated Linoleic Acid|Bovinic acid|9Z, 11E-Linoleic acid 379794.0205 1071089.497 4132183.472 3467109.07 7824439.345 3619717.941 2434397.756 2557256.362 2434226.841 605224.2707 381279.6434 806526.9627 1430619.038 463216.9203 2234299.603 1288326.804 2312744.847 7669329.16 2780485.822 3150538.213 3748581.5 3-Methyl-2-Oxovalerate 5698678.477 3891220.978 6413202.286 4545329.533 8252710.26 10382048.99 5996366.26 6525201.607 6086960.476 5203070.312 6262026.967 4425284.967 4226894.139 8007950.868 7251923.605 2993068.447 4967756.905 3969722.352 2141158.757 2162168.256 7894281.724 (+)-Arteannuin|GNF-Pf-5341|Artemisinin 8696223.986 5840223.636 7143476.193 7479331.545 2567768.222 2473139.529 4138169.498 4137411.499 3841943.408 5985073.264 7036601.524 4444936.72 4888719.706 2691993.917 3201118.726 5060205.159 3073088.93 1583689.701 6317179.917 1973395.291 4018976.468 Fumagillol 3906404.139 4611058.595 4336156.384 5417329.889 2329250.945 2557445.233 4671561.356 4831809.461 4832354.903 3300115.547 9158889.922 13097622.21 12359166.03 4897837.326 4350464.724 4898473.588 4198780.301 2806576.381 3957971.012 2042297.525 6432114.52 p-Cresol glucuronide 8454499.226 30094018.16 47449955.95 23008782.04 122253210.6 62919606.84 58289446.42 59655408.4 58299423.64 58587275.56 168808378.7 112385802.6 133939382 52789281.95 34253921.67 78113687.49 38974008.36 35325120.65 20610571.51 45648916.9 47340357.55 Lerisetron 9498764.519 9587410.273 11144370.15 9130441.841 6178177.297 9579831.312 7922097.451 8020195.105 7169501.288 8135129.336 8118514.07 8508156.993 7927591.688 9542316.188 11059055.51 9866184.496 6876402.923 8208565.809 7289964.334 6962827.028 8243072.212 Triadimefon 1035909102 954938490.5 1378414194 810299928.1 576075127.8 1303884574 977676757.6 995045499.5 995053347.4 936163720.1 616265577.7 863636202 1005345354 1324424417 976093928.8 1067588396 704346746.2 813950518.2 1792765880 898963486.1 958068314.5 Embelin 3927741.918 3508592.746 3477398.847 3469141.712 3902610.536 3382757.087 3263059.532 3426769.622 3265061.74 3145821.194 4927084.645 3948177.799 3833746.826 2763614.554 2770928.246 2932888.641 4171709.146 3231261.997 1108045.894 2747385.998 3592834.263 13-HOTE 5543397.169 4284918.492 11522216.4 15971155.21 11763659.64 10302474.42 6306554.392 6451876.968 6452311.027 4068690.798 5854503.405 4566895.983 4832356.963 2210043.079 1923874.55 8400485.564 2989088.592 6730421.217 12742937.56 1871124.743 10668766.28 9(10)-EpODE 1240787.747 2102142.631 14794476.58 8089537.842 9674873.768 8060738.386 6424227.208 6669043.914 10311097.34 3711542.616 1184871.654 1242215.806 2269342.296 3532931.388 2442530.078 5283327.626 2313982.187 5931076.896 45291513.58 1283689.109 6931797.998 13(S)-HODE|13-HODE 5679718.586 6335540.225 18761162.66 17052673.66 22274461.21 20748280.41 12128946.38 12783221.71 12783643.01 5601438.056 6035988.537 8735444.082 5095439.5 5355619.145 3902201.407 14836566.59 5077708.298 16048412.69 27231216.84 6674705.2 17619757.87 FA 18:2+1O 14970050.23 14648374.16 64014859.83 74304150.13 63315726.7 50246539.89 32841045.4 34236811.23 34229276.52 14712247.3 15444610.33 15468571.21 14193174.25 7837781.952 7688369.42 38313958.59 14226688.94 34005152.19 140413147.2 7982283.449 56502437.12 13-Hydroxyoctadeca-9,12-dienoic acid 1653244.063 2239949.25 12136611.91 9999763.104 16935247.85 11945789.48 7097791.661 7276789.04 7409593.146 2925216.7 1788067.792 4280654.083 3639936.672 3307863.003 4720237.201 5137001.077 3667063.167 14478335.62 32676889.36 4371084.647 6620243.439 18-Hydroxyoctadecadienoic acid 1266691.883 1125955.76 4321188.519 4486652.645 6053653.539 3940195.329 2759496.35 2684582.028 2759862.53 1432050.689 1301983.015 1816640.446 2105292.442 1922723.842 2292432.047 1644795.16 1527899.963 6122215.291 7234455.83 2273351.742 2741227.638 2-Phenylethanol glucuronide 55444136.19 43683513.07 56238737.93 34202831.01 3697158.907 3192834.789 30881404.79 31332579.76 30959205.72 34585386.47 66500127.04 44597074.02 72125575.39 22372910.9 30791788.87 16211633.17 30531920.15 12787468.47 22223019.97 25318440.35 24276017.34 (12R)-12-Hydroxyoctadec-9-enoic acid|Ricinoleic acid|FA 18:1+1O 330451.5678 277608.097 745189.899 806135.8435 643018.7427 406883.8467 333016.8247 331220.0754 370887.1541 297163.3966 311356.3127 420122.2301 353801.5817 355369.8646 313996.2629 501712.9079 332162.0185 519500.5271 2101072.751 324470.8179 552456.4448 Methyl palmoxirate 12772097.45 15214168.82 47344566.16 40914165.93 43533273.78 38266576.37 26909484.79 22878496.74 28196409.24 11462543.54 47049070.74 38358237.27 54262156.63 28491129.58 16353479.65 23664212.41 15803441.46 15969352.15 41503241.39 8507998.629 29043823.84 Methandriol 1358933.251 3283133.022 14823530.68 11499361.72 19096206.62 11822991.12 9200344.722 9937916.23 9965445.941 2230212.332 1988138.638 4078266.569 5761927.4 2857192.041 16260459.27 2713249.872 11088844.99 40125421.05 6486787.062 13894515.07 30269975.98 Propylenediamine tetra-acetic acid 335904.2845 342936.872 1105828.28 360600.3644 44043.63783 51508.205 218363.2648 218871.4271 244554.4578 490826.3196 91622.76079 366352.3239 108151.7191 566411.7798 161991.7967 519196.0481 0 215991.7892 648961.0038 97373.82286 377413.353 Bz-Arg-OEt|Na-Benzenolarginine ethylester 7934767.484 17374800.09 3054234.325 12274640.56 1881237.797 4787807.353 7507406.558 7862137.749 7506131.124 11850634.84 30531611.67 8850296.403 8832185.201 1195283.359 13001984.91 3011335.654 3368627.496 3843376.125 2133696.666 1709383.105 9173611.001 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose|Fructoselysine 81023002.48 79733754.36 50788537.7 79395225.75 32427603.75 38635282.95 69072744.3 69095634.48 70813343.43 97710553.69 84050668.98 67755911.28 74123110.47 50463839.44 69456601 70755729.61 50823350.17 60079667.74 41643844.79 51000073.55 71337468.71 Indoxyl glucuronide|Indoxyl-beta-Glucuronide 1730220.194 1245038.576 1838575.52 1269722.427 5784902.498 3819950.454 792196.2405 809312.1215 856957.1722 710798.4082 911383.5291 674306.6156 749368.6821 2216397.224 522752.9179 698817.0023 1647581.916 598094.956 1316771.604 14131779.09 864055.7953 gamma-Glutamyltyrosine 5011063.096 9472237.204 6009745.688 9109293.191 6123864.528 7980851.737 6512912.442 6959167.483 6963291.283 9613717.328 13673918.62 9184124.071 8224975.443 4935337.461 8662163.498 5766098.201 7098009.585 6538858.448 4306049.945 4160560.498 6886699.666 FA 18:3+2O 2939833.025 2561440.846 13102221.37 1229328.939 10090437.81 1108492.269 1455334.949 1459467.534 1634316.725 3347299.485 2802361.301 2948639.543 4117152.788 2976981.891 2590392.268 1051776.581 3294141.632 1182883.631 42400401.13 2965266.078 1310749.135 9-Oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid 9316055.904 4493585.886 55012329.04 42283752.52 39531690.87 50895822.57 28444128.91 27299686.5 27291578.01 10571048.39 6364929.64 4073169.745 951585.3009 3671337.271 1846574.82 30310780.67 13881011.22 29580119.05 160275235.5 423913.6887 41050987.26 12(13)Ep-9-KODE|trans-EKODE-(E)-Ib 4455957.165 5555076.703 14306859.3 12513097.53 11741803.56 12044830.45 9232688.954 9403708.157 9397776.335 6157571.63 12865878.06 11391584.67 8588029.533 8869625.793 4863843.289 9850192.838 4196582.591 9058362.955 37962936.03 2674018.931 11288679.13 FA 18:2+2O 7467098.961 2533297.961 46064718.95 31564617.76 34068114.92 25335676.69 28371639.64 24241880.53 24263867.84 8361589.438 2340626.788 9720684.32 2544280.62 1773747.698 2869927.588 25276390.31 6503266.236 16754987.65 114587920.3 1595460.922 47842038.82 13(S)-HpODE|13-L-Hydroperoxylinoleic acid 12819790.12 11575650.95 24898735.83 17593462.21 14091956.67 11814062.7 13692476.28 13714506.27 13958779.87 9834967.128 17079438.91 12526639.59 10626475.12 6926641.965 6096584.62 13744739.63 5253865.659 9357132.67 31774365.06 4305157.729 18854511.19 15,16-DiHODE 36887001.01 37740286.72 41565445.99 47244338.44 25711542.12 40848279.63 35861740.13 38329610.49 38331247.96 32123302.47 69950351.84 97584078.17 79334724.77 34288955.86 18683164.61 40587970.68 27892715.59 37265973.23 29714669.69 10937008.29 38998392.84 Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 2502711.644 2226012.088 3689146.537 3526491.237 3873530.151 3181860.983 2328966.858 2433064.038 2329562.359 2713433.829 3024792.41 2478168.563 3632034.664 1526120.143 2828509.619 3286146.414 3121731.052 4177253.932 949165.9107 1999612.673 4850444.61 12,13-DiHOME|12,13-DHOME 836506.1449 895098.4404 1442241.455 1693001.201 863192.3214 672806.8185 2171750.657 2224867.516 2239180.606 2847115.403 3396963.043 2833931.452 4779712.3 2784325.16 5812209.49 1426160.224 2028249.733 3647200.14 1852907.086 1107188.639 1074330.606 12,13-DiHOME 27977475.51 31457729.36 29465936.77 37966248.36 33599774.82 29647065.02 28780501.77 29230035.28 28783319.15 22905763.49 43341117.24 43577387.54 34204723.38 26098538.02 14059410.86 33285566.88 15836795.45 32251725.07 21440013.58 13604273.93 48312251.55 9,10-DiHOME|9,10-DHOME 2674687.49 3424084.465 4755654.579 5629019.561 4724105.116 10405232.36 4751964.001 4811921.101 4812125.406 2242579.194 4720799.883 9398102.713 8520291.617 4730881.651 3599827.943 6122567.007 4710375.101 8249645.071 3894250.227 2824318.717 4518802.631 9,10-DiHOME 206381.1674 100674.7439 2088495.576 1539130.03 2627328.349 324580.8509 948758.4773 845077.3422 842790.5332 155584.2274 198380.7354 165022.8525 221997.1341 88979.38961 390657.9264 166376.3281 343830.4505 1878032.685 5254930.308 793925.355 272521.6351 N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine 84281984.43 82596680.6 87504453.26 87417849.78 76728680.32 80650979.03 77793057.43 82156724.71 82118898.66 77305028.39 69855636.24 63469452.93 79792820.42 95344090.59 88720785.79 93686799.18 60101676.76 86312639.61 61458236 84488005.89 91356970.32 12-oxo-ETE|12-KETE|12-Oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid|Eicosanoids_12-oxoETE_|12-OxoETE 1957784.69 2242979.925 5484805.723 13984350.24 9755960.548 8836768.941 4363441.956 4508336.657 4506591.762 1883608.034 1905480.702 5431240.285 2133622.369 4069977.375 2932842.468 6886384.366 2820981.608 6853574.119 2008497.49 1500643.522 10747288.79 5-Oxo-ETE|5-KETE|Eicosanoids_5-oxoETE_|5-OxoETE-[d7]|5-OxoETE 156198.5386 79874.80597 3362545.645 1205069.167 1784038.767 1695341.902 1165662.753 1187772.145 1165467.601 329995.6468 34237.69524 104658.1162 87903.19097 33361.2021 371804.6927 901606.3948 550973.5543 2054652.623 4060935.148 103192.5335 3704088.543 15-Oxoete|15-Oxo-ETE|15-KETE|Eicosanoids_15-oxoETE_ 154039.1502 148325.4309 3002020.282 1602085.258 1846420.919 1907812.135 1241965.067 1278086.726 1243035.271 279295.5738 49779.66237 291017.0973 115592.5948 148851.7821 402325.5213 1204318.046 719284.7004 1876978.006 2761248.711 133016.9802 3692312.388 Octanoylglucuronide 4235594.039 6376579.815 1382628.317 2218352.473 695382.8414 1530841.045 4246647.926 4393280.458 4246664.137 14224236.74 25517244.48 7339330.344 6758765.364 1050332.989 7120879.366 1619134.121 970174.0601 1575743.982 1617455.497 1552879.143 1540657.003 15(S)-HETE|15-HETE|15(S)-Hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid 706785.2856 833756.3329 2953118.522 5220634.423 4789679.537 3579725.716 2392734.452 2954235.857 2400163.311 814141.8568 923935.2736 2097617.875 1509900.309 869020.1242 1801877.077 1643231.641 1884875.984 4699002.043 1816554.447 1349410.745 4384425.019 16(R)-HETE 641307.6342 3323925.746 18721914.35 15833730.71 16339369.99 847892.7097 10508254.37 10568800.85 10508105.27 4519363.102 3395953.859 7505243.195 6073917.846 2599453.627 5833996.188 2186123.205 13410582.25 21980868.77 12312191.78 3231747.637 31047969.18 5,6-Epoxy-8,11,14-eicosatrienoic acid|5,6-Epoxy-8Z,11Z,14Z-eicosatrienoic acid|5(6)-EET-[d11] 7782388.248 10123391.87 27136671.44 82996578.38 65886608.62 32815385.43 27188616.38 27542836.17 27188369.36 9618004.292 11805663.47 32557791.48 10213968.5 8072467.037 20479781.33 25233567.22 25879012.14 38501151.15 13691212.01 9813462.95 59329796.8 (±)12-HETE|12-HETE 41160302.41 52622798.77 132052152.1 472127293.3 360758013.4 174374808.5 132208634.9 133213624.3 133216077 52415929.27 58952731.38 161407896 55290547.74 41791012.19 118789684 129002485.1 139112745.3 197525300.4 77726145.67 53740397.57 280393930.2 10-(Phosphonooxy)decyl methacrylate 68068491.91 79432115.04 61996015.04 72930638.01 70860735.34 70788870.9 77015929.65 77013980.64 73888532.72 71695065.12 167324077.9 85696440.96 124943949.2 94953216.67 86785525.64 71176728.48 91397466.79 84820259.8 64511238.05 50094107.7 87998801.62 8-HETrE 806461.7928 1200567.957 2974905.074 11533738.19 8241129.666 4339148.312 3350297.997 3350468.838 3330915.428 1320916.97 1276292.225 4032119.678 1218815.368 861139.0755 2503326.39 3165081.224 3214722.525 4539405.473 1044131.046 1135450.626 6785765.301 Dodecyl benzenesulfonate 8510150.351 7556319.028 20269668.55 15274823.8 31975427.4 10106899.08 10639154.72 12851263.7 10951399.07 13524221.63 6937692.856 8922651.987 11642747.88 14742649.85 24271952.74 10788334.85 8527222.11 40346419.77 30191247.35 34039685.41 10697717.76 4-Dodecan-6-ylbenzenesulfonic Acid 18820058.83 17051561.57 24723930.22 35153330.27 19371914.85 17835593.84 40133734.92 36908334.29 36837937.34 21222190.84 16571886.44 18377802.39 21314637.04 24989542.88 35111693.34 21102778.22 16692364.25 43393869.5 23852844.7 44056925.05 14617935.94 (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 1107642.075 671817.6353 3600426.281 4565755.431 3904713.283 2087968.428 2023520.681 2093043.452 2025801.497 851660.9877 257333.8082 609586.9369 743721.1061 572018.4982 688619.6595 2950986.165 831655.8042 1374318.324 10238054.86 517666.5306 2311409.786 Docosahexaenoic acid 533272.5593 1146642.594 4235617.326 4068148.252 7982201.922 5285606.048 3137037.367 3376392.445 3380157.238 624562.4018 785657.2391 1356384.59 2766655.258 2493562.174 7534811.206 1165636.304 3897750.43 14728629.93 2428727.165 5646353.494 9001091.832 Docosahexaenoicacid(DHA) 2324145.969 6217124.108 27015500.55 27923769.18 49209093.61 28578416.88 17916616.87 20089409.53 20073687.96 3335760.611 3525236.451 8615544.185 13445573.85 9875673.437 40694955.18 6939196.891 22321033.53 89645983.21 9918396.018 35258017.78 47848312.6 9S,12S,13S-trihydroxy-10E-octadecenoic acid|9,12,13-TriHOME 2868472.441 1718574.209 11449106.57 10685366.65 7343352.693 3232351.487 4151631.184 4913594.131 4140427.157 2085572.366 2520709.41 1669714.243 2029176.896 849597.4131 1592175.948 3742341.718 2057811.728 2735381.722 11378592.36 1646623.097 3591563.465 9,10,13-TriHOME 18492348.31 8028724.413 91765289.55 57842844.63 49091973.97 33958204.68 38536834.41 39180922.06 38534324.89 16588379.53 9208562.192 8991825.448 7306407.605 4850413.987 8191019.003 49600428.52 10261994.6 26389661.14 195096579.1 4718078.569 63122360.75 7Z, 10Z, 13Z, 16Z, 19Z-docosapentaenoic acid|Docosapentaenoic acid (22n-3)|cis-7,10,13,16,19-Docosapentaenoic acid|Docosapentaenoic acid (22:5(n-3))|docosapentaenoate (22:5(n-3))|Docosapentaenoic acid (DPA; cis-22:5n-3)|FA 22:5 74592.84632 793756.1377 3226285.504 2873164.135 4660339.854 2927069.925 1907507.772 2012486.183 2012893.426 173661.0338 154320.2757 836615.5603 1503338.32 795541.7155 3310930.204 709208.8008 3021161.876 9975900.767 1274944.793 5472721.372 5223398.875 Glaucocalyxin A 357504.7124 1893239.486 402528.9831 2936634.408 2156320.91 8125590.837 2259010.368 2352498.948 2260046.539 449210.2423 2203219.908 3004443.559 2946740.773 1742874.128 3279069.564 1229659.702 1641464.373 2725608.748 1014319.529 1489974.24 4846445.733 Daidzein 4'-sulfate 95133.75151 74759.35396 88498.31091 60509.97552 214531.474 121948.108 112131.0076 66216.47606 41575.62525 129487.3414 81291.97292 77315.3965 67711.71904 85315.08033 229442.659 87750.47731 116082.9952 106864.7449 35725.90104 118725.4217 163510.9928 PGA2|Prostaglandin A2 1450783.541 1216141.593 2778964.717 2001149.604 1882219.942 2327039.077 1995410.234 1995379.343 1850881.936 1453047.25 2603316.94 3358747.602 2436234.326 1103460.315 301738.929 2373626.436 1347567.677 1617882.435 3131425.6 183193.6389 4312916.664 Prostaglandin J2 1513136.251 1354486.238 7510740.509 6847909.764 5787736.732 4915770.16 3779855.62 3908547.549 3669713.422 1758115.047 1262598.436 4384579.496 1936080.295 1585072.352 2275351.315 4289962.555 3086256.06 4682701.137 6187850.043 943832.5265 9174378.317 13,14-Dihydro-15-Ketoprosta-Glandin A2|13,14-dihydro-15-keto-PGA2|15-Keto-13,14-dihydroprostaglandin A2 1303290.158 1582006.085 3877535.451 6683520.778 5192023.904 4370114.87 2897027.28 2915461.109 2770826.498 3480282.224 2711830.236 5834140.87 2352299.603 404832.9317 2723898.377 2800708.591 3572582.32 6826922.006 3378688.063 1485157.557 6083071.094 8-(p-Sulfophenyl)theophylline 279933763 299153768.4 217253999.7 264779248.2 274184886.9 242204500.2 235728984.7 238948396.7 238951263.1 291967442.3 285441342.7 286739647.8 239407890.5 237685944.2 296474030.7 247954472.5 285507141.8 321021532.5 111269757.1 306987702.9 298830553.2 8,15-DiHETE 1841206.915 1366051.426 11585760.12 9025342.166 7398711.44 8427999.53 5495490.671 5493187.431 5252451.728 2293867.867 1230694.764 3234694.956 975407.6225 1197741.885 2062075.322 5766345.663 3802703.919 7163801.006 15479936.31 809555.3539 19250846.27 5(S),12(R)-DiHETE|6-trans-Leukotriene B4 827662.3956 684835.7746 3557999.562 2878461.768 7733362.219 3006131.206 2383277.297 2388220.186 2164183.468 1366275.336 1555451.126 1741198.651 175138.7427 833283.2419 932350.2263 2077305.937 1360633.833 1885582.621 3005324.459 424327.4746 4527358.189 LTB4|Leukotriene B4|5,12-DiHETE|LTB4-[d4] 3740477.44 3349998.539 10849857.22 18775452.5 12935994.84 13244524.36 15745865.03 16126271.1 16129935.34 3748625.975 3192230.218 8107222.172 3396642.368 4256527.817 4467382.161 7965689.568 5472418.204 19097169.14 14542312.03 1390385.044 13708342.45 2,8-Dihydroxyquinoline-beta-D-glucuronide 775760.8136 554624.2062 4096379.907 5855739.794 1405413.138 5597044.151 3213611.915 3265912.108 3266323.422 6390492.469 5152387.523 3109583.96 12226883.33 8510472.574 1426589.714 1391314.863 374417.5384 500290.8786 824127.6366 8609252.894 977313.3242 Lactose|D-Lactose|Alpha-Lactose|alpha-Lactose monohydrate 12638559.91 9169972.317 16956939.24 11329547.1 9349311.608 10620791.59 13135281.75 13104645.03 11377838.26 7581775.917 6664770.847 9032608.602 15811987.7 11995017.68 10213260.35 8406609.39 33261664.93 13278870.03 10437246.23 13570162.21 5275289.016 Galactinol Dihydrate 9430345.359 8600647.038 11939068.97 17635219.49 7572131.368 8810002.669 7177384.559 8582878.714 8588562.601 10717391.3 8532543.088 10097548 11456300.55 10403778.99 7975314.588 10655319.87 12161181.9 11490036.62 8786408.133 14557146.68 8355424.497 Corticosterone 289162.9468 957465.0984 400514.0091 2279810.905 361397.4404 4925134.277 884840.7787 885221.7731 407826.3211 381662.4072 314428.676 765106.2501 306495.5961 445624.6693 1407564.232 399453.1412 883827.7562 269259.022 357725.6447 1849724.674 1782483.218 Dihydrotestosterone propionate 65390.46935 46694.15505 412730.7664 1851322.109 1091260.951 602244.9522 495225.2521 456984.4193 495249.4468 94754.88506 39368.09724 128117.9991 100707.5696 101809.0445 90608.65354 408016.1842 192590.4228 541194.456 103507.7336 90028.02837 2022718.652 Ginkgolic acid C15:1|Ginkgolic Acid C15-1 52194.90607 285979.7672 1542169.571 3493934.918 2836878.395 2717529.631 1226298.07 1227714.32 1281085.992 301553.2758 102673.6937 626787.7933 344527.7212 438245.4583 658534.0472 1263994.638 605539.6417 2522723.223 906793.3718 347999.5826 3379612.827 Vidarabine phosphate|Adenosine 5'-Monophosphate|AMP|Adenosine-5'-monophosphate sodium salt|Adenosine-5'-monophosphate 51249468.25 45152221.26 58975980.26 106185858.3 57043912.11 38128353.5 47905250.74 49527296.81 49511342.75 46190038.25 43136389.28 50898249.1 18742927.87 17478292.81 48191334.87 61019139.72 59893098.04 46726998.05 46147944.64 32147241.83 71350040.19 Carbocyclic Thromboxane A2 106079.9856 630983.5507 1439405.352 5430066.748 4550523.738 3131084.11 1522529.712 1546268.043 1522525.54 212140.4143 87322.5286 701095.1157 177219.9277 266591.9396 731305.3561 1103648.163 768921.7903 3025807.636 830689.5855 425271.4817 4299349.07 PGD3|Prostaglandin D3 689350.861 1093713.476 3282126.762 2044371.609 760827.0133 2197999.167 1487672.29 1563865.483 1565042.564 807486.9911 1481198.156 1707855.832 1120725.971 723680.6067 331385.6244 1919786.476 829394.1061 1633355.171 6877772.895 340783.4358 11416558.41 Tetrahydrocorticosterone 788746.4956 2134841.905 3084424.489 4364897.845 1294758.12 13886972.38 3392192.811 3327206.058 3326673.567 732380.3057 1942445.437 4973190.998 5905299.619 2542077.078 6339468.919 774915.426 2317319.474 4112642.98 4793324.832 1175258.919 5217630.164 Prostaglandin E2|PGE2|PGE2-[d4]|PGE2-[d9] 703365.0271 168002.2582 4481374.32 3187613.237 2970045.371 2279578.995 2175539.241 2234848.696 1995034.879 780881.4363 522399.7713 923632.5805 191269.9366 188751.4273 437678.4253 2631041.663 879299.3113 2297035.279 6994043.161 60003.53752 7344274.251 15-F2t-IsoP|8-Isoprostaglandin F2a 827897.65 521442.0089 4459888.135 3412533.46 3138124.267 1397315.54 2420231.315 2657357.311 2422156.965 863786.0093 1044226.129 981541.8083 690500.1863 352200.9423 743146.5233 2205053.251 908792.0496 1915999.725 3433659.147 242873.4998 9569132.534 Grayanotoxin 2246914.822 1450507.855 7896347.596 9220873.514 5682887.533 5709035.503 4924288.088 6375899.365 6393607.526 4200389.239 1733869.007 3046620.173 1403971.187 1201022.749 2015683.462 5357378.178 2535583.41 6089477.349 7453638.078 606056.13 13060809.76 13,14-dihydro-15-keto-PGF2alpha|13,14-Dihydro-15-keto PGF2a 571275.6986 739041.1513 1300389.32 1732548.149 2498428.391 844677.1732 1111728.745 1162896.886 1111658.471 908292.5983 1240849.823 1454247.648 890932.2713 575772.533 934448.8185 1018950.961 998105.1706 1044026.419 1338187.965 347776.506 2221529.296 6-Amino-4-(4-phenoxyphenylethylamino)quinazoline 6194767.209 8830627.393 36319731.26 28489620.73 35501462.6 21964573.75 25955330.35 23985985.07 23931809.9 7370515.336 5064717.149 9647273.048 14370128.66 4264712.07 23458969.54 13733790.14 21951961.34 43192971.6 31202039.21 21587547.67 21747397.72 Quinocarmycin analog 1336552.417 1797814.899 7750661.078 5926106.217 7592675.708 4581087.423 5427982.201 5247338.747 5190662.091 1562997.287 862391.4652 1880694.873 3029639.639 853573.7151 4259112.388 3124026.13 4561459.984 9448814.987 6422625.522 4533154.1 4533050.738 Dihydrocaffeic acid 3-O-glucuronide|Dihydrocaffeic_acid_3B_Glucuronide 2175158.944 1787180.757 2315534.515 2348961.658 2739127.905 3195389.565 2232809.409 2094482.399 2096206.787 2101855.393 1725187.742 1621877.951 2181073.823 2224898.758 1427475.089 1803630.897 2107596.979 2250446.265 1592652.479 919570.0641 1679239.878 Eddha 2046808.422 1479474.769 3575302.879 3191568.145 4163908.732 2615600.326 2064235.127 2142563.133 2142923.889 2183441.177 2056999.398 1608647.234 1199651.892 1077940.882 2107663.69 2590879.695 2446355.305 3142342.339 2457395.608 1696184.451 1484615.408 Aldosterone 36900.49477 1894205.279 2842187.382 3122040.185 972322.4642 3753455.219 1322631.373 1305510.849 1322649.064 167716.8664 1618711.388 1063629.777 1059895.497 712071.6945 2187181.082 271397.6487 960933.901 1480928.643 6688634.775 2237633.443 3124440.357 1alpha-Hydroxycorticosterone 436497.2253 3563279.331 469938.0794 9564139.264 1422449.902 11541374.2 4081053.746 4183560.341 4080676.813 423146.7089 3864720.197 3208515.184 2631728.008 2448581.592 6747617.431 1696597.585 3707723.941 6036558.027 565274.4395 6606281.453 8441400.267 Tetrahydrocortisone 1064405.084 3076496.398 788018.8498 4065024.04 2421024.93 8145502.802 3845281.76 3821017.029 3820598.199 856237.318 2606677.547 6212054.183 6722572.975 3582877.228 6923897.207 2071567.141 3716351.544 8005897.779 1106288.672 5857844.738 5898406.925 3-Feruloylquinic acid 14076767.15 13980532.7 15548441.27 11633878.99 9444170.898 9821162.833 13062293.73 13810518.32 13071589.61 14687096.52 9241875.228 11933931.14 12596492.04 18614531.12 11235510.72 15318971.62 13410157.54 11397895.7 11826450.59 13163355.16 11046296.96 TXB2|Thromboxane B2|TXB2-[d4] 2860821.47 2486001.805 7965474.772 11995385.1 8176071.767 6459746.553 6244933.901 5407336.242 6239455.241 2029313.376 3753989.805 5637843.41 1426850.202 580891.6602 2794436.353 3537758.922 4580777.823 3884889.102 7867386.865 367357.4502 15203063.97 Dihydroferulic acid 4-O-glucuronide 4560746.466 3780691.074 3382856.398 3857645.435 1242280.682 714180.8695 2797186.742 2814726.064 2968767.246 3272174.218 5511031.559 3731879.123 2897868.115 2107226.126 2492939.736 2492197.707 2126534.421 1234792.334 2204948.084 1023145.757 2518550.216 (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 1591254.879 3259159.99 2246583.2 4228923.751 7590669.146 6798096.748 2844425.05 3027840.009 3029611.028 2531666.897 4051876.208 4851833.125 1329813.44 450809.8784 4606567.634 3623857.714 5321664.029 3208051.173 1045657.094 1741356.509 5816273.323 Galactinol 25311541.77 27605751.04 21925808.6 25342617.35 27396220.65 32075520.8 26760414.38 26386347.26 26399006.36 28498527.73 18166219.55 24194852.91 23554634.89 31295720.18 25821281.4 27630876.12 26895157.29 30608189.39 18223289.94 30480980.11 29194144.52 6alpha-Hydroxycortisol|18-Hydroxycortisol 12022.86399 1288049.227 201144.642 2598438.078 553682.3794 5423380.872 1519474.417 1571543.74 1572806.677 224005.2145 1673361.513 1836891.887 1846161.33 1412272.477 3842154.24 513498.5785 1255055.179 2239737.002 192549.9572 1379611.11 3039173.136 1,9-dideoxyforskolin 820391.9206 392063.3341 3054960.22 1331221.355 881138.1036 758899.198 863611.8143 822850.8726 824109.7662 573419.5569 803821.3615 492820.688 925054.6122 623149.8356 1461912.048 844329.9737 717714.5521 1424904.991 1041841.596 388731.3456 3307078.882 MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0) 1459615.334 1182397.188 2493850.76 1340495.117 1297898.608 2361619.673 2815326.331 2994857.714 2817993.327 3446804.557 7303282.365 8788112.873 14590053.3 2589946.425 1059694.079 1169888.089 790547.4645 510916.4619 3671043.829 838931.1165 1095440.63 C18-Sphingosine 1-phosphate|D-erythro-Sphingosine-1-phosphate 21024324.44 18987525.34 54659411.86 59533887.82 40366879.38 16352309.18 29090977.55 30030779.44 29083647.76 21033890.64 21172453.75 20475111.65 26422283.6 17859360.74 51611630.02 19662651.27 29223909.17 50174553.08 33513061.79 35717424.82 19675187.73 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 5129714.12 8970002.518 39325170 30670400.75 50879183.07 30564880.52 21801271.32 21804871.45 21191200.58 5463337.467 5307280.886 9241824.499 10795236.52 3991391.938 16207410.01 13165063.07 20427033.39 51943031.37 19978127.69 23079963.05 29326159.18 Sphinganine-phosphate|Sphinganine 1-phosphate 324090.3592 323733.6689 1149614.734 1068420.704 730166.669 232014.1196 551580.2365 571842.4197 552115.0719 330655.1037 358777.0912 296303.8094 494968.4385 219163.887 898440.1723 349717.6262 546658.9377 925933.1883 451417.4796 647849.9056 315803.3635 (2-Amino-3-hydroxyoctadecyl) dihydrogen phosphate 5205503.636 5771441.363 17392025.34 22151509.05 18630308.85 5011365.579 9502591.886 9863593.385 9610448.195 5280476.985 6960674.094 8828633.152 10557248.45 5303674.427 18588403.79 5790937.881 10228745.23 18317962.94 11594578.04 9689167.267 3280259.486 N6-Succinyl adenosine 3011945.417 2045496.619 2421463.632 3152969.335 2295190.756 1562983.201 2271018.747 2272748.28 2479380.592 2504536.382 4122590.029 5090454.181 1472219.384 1596251.552 3388217.13 2327119.164 2000189.936 2818660.881 872981.3682 1095363.622 3631380.158 Bis(2-ethylhexyl) terephthalate 1517134.862 687937.2007 2148084.336 1749214.123 10014761.98 3618490.403 2201795.786 2266618.573 2201651.071 465827.5084 1463811.676 1725148.357 5148127.104 401634.2739 483688.1978 2155362.139 3611326.118 769701.6409 2592788.775 2999719.644 927003.0534 Deoxycholic acid|Deoxycholate|DeoxycholicAcid|deoxy-Cholate|3alpha,12alpha-Dihydroxy-5beta-cholanoic acid|3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid|Sodium Deoxycholate|Cholerebic|ST 24:1;O4 16028336.06 9800166.003 23167676.15 28659043.58 76075266.99 39029282.36 23171697.42 24303510.96 23214463.44 8994652.279 13196623.13 21087354.74 37700670.59 6674633.691 8551588.296 21741393.66 32269092.8 13609776.75 21094349.81 60669237.63 14461842.51 Chenodeoxycholic Acid|Chenodeoxycholate|ChenodeoxycholicAcid|3a,7a-dihydroxy-5b-cholanic acid|Chenodiol|3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid|CHENIX|Chenodeoxycholic acid 755372.7686 132274.2292 1359767.094 527432.102 8422661.278 2296358.893 1542288.825 1599711.049 1549510.583 121714.9437 1345486.412 975085.9859 2585399.315 73839.52116 27876.80516 2118608.905 3092753.549 187983.4323 3158585.558 1523228.653 159579.1018 3,7-Dihydroxycholan-24-oic acid|Ursodeoxycholate|chenodeoxycholic acid|Chenodeoxycholic acid 1246631.646 334409.8269 1359029.848 1776163.992 4540023.694 1119226.216 1647541.199 1691964.186 1683412.476 652509.7998 1560250.739 2127853.143 4320282.45 542065.5728 1226058.568 1432323.574 2314735.641 348354.3812 1878509.861 3828766.976 666728.8228 Difenoconazole 8032756.271 5356725.757 7129777.258 9474106.191 11803680.91 6402738.462 5766365.046 6078638.557 6079247.199 5136861.666 8331980.636 6903684.37 3603266.833 5535958.324 5521426.037 6818497.871 6824740.63 6412910.456 7605187.476 6670925.395 6442961.916 Nifekalant 1047753.255 1354912.731 1980999.722 2591716.732 1682688.47 1828128.878 1933520.814 2019758.023 2020679.962 678799.8535 280186.7111 741386.3787 432306.4729 3274214.818 2235008.845 3606324.574 2804798.046 6078552.969 3191111.583 1961324.024 2567396.582 Alfaprostolum 4551323.753 638697.239 4497309.45 282532.6539 15565239.86 4038443.892 4903529.037 4886979.528 4237858.71 793213.6575 6679036.315 5694070.704 12205632.4 1065693.069 596100.4776 5702275.947 12833246.04 1345608.294 5630713.237 954095.4947 1039803.959 1b,3a,12a-Trihydroxy-5b-cholanoic acid|(4R)-4-((1R,3S,5R,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid 753655.6395 77092.85785 1078119.482 165120.4796 2957242.075 1345521.645 919004.5077 937380.6366 919093.7169 250452.6939 2199702.91 1729067.695 1974780.904 261359.0101 23482.4335 1093685.422 1366721.735 159642.5612 933326.4466 321219.004 31429.07955 Ursocholic acid|(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|(4R)-4-((3R,5S,7S,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid|7-Epicholic acid|7beta-Hydroxyisocholic acid|3a,7b,12a-Trihydroxy-5b-cholanoate 7512364.042 2218629.317 8931592.732 4858333.135 20373754.85 11124246.54 7898072.67 8005912.767 7899160.994 2649468.864 11908779.44 9999680.419 18780273.91 2778066.038 2055354.415 8080731.557 13460620.52 3038594.669 7523688.683 8177009.554 4597794.511 Cholic acid|Cholate|(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|CholicAcid|cholic acid|Cholic Acid|Cholate(2)|3a,7a,12a-Trihydroxy-5b-cholanic acid|5b-Cholate|Cholalic acid|Cholalin|3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid|Sodium Cholate Hydrate|Colalin|Cholic acid 18659734.32 3504400.833 42673423.16 18745656.93 133063845.3 84641857.46 38700481.52 38669725.35 37667239.53 6277869.297 61928067.38 77569792.57 68377548.84 8369962.81 8719707.972 32510713.4 43128287.99 7254802.637 37567372.73 24327587.5 20685355.69 ST 24:1;O5 11538361.1 1899829.876 12475440.5 5726943.838 25973374.04 8725761.84 11044444.06 11247161.6 11043344.59 2714376.079 20178898.91 14693884.09 24856489.83 2929037.935 2958321.403 11975547.98 17583567.61 2680220.774 15446396.65 12744666.7 4406800.359 Famitinib 0 34532.81422 2764026.367 2161993.617 2359643.402 727582.6811 888929.7909 829296.6941 857992.7402 15354.17808 0 86565.3603 448603.4591 12178.44467 1051322.777 270611.7688 728414.1352 5662918.585 3790222.847 1054054.334 887055.5029 (2R)-2,5,8-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 641553.7892 841174.2621 613814.6098 523313.8974 616782.7693 214099.275 768372.1759 764515.7476 584634.895 313756.7066 581398.0363 229100.1275 297857.9709 67213.96987 409544.9476 718258.4054 774447.9774 1516131.638 605584.2547 372604.5724 373059.6717 (2R)-2,7,8-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol|(R)-gamma-Tocotrienol|gamma-Tocotrienol 5703361.846 5417344.809 5362237.745 5325437.353 5519799.691 5796859.597 5634385.509 5355606.14 5639317.744 4964478.728 5622660.929 6192858.907 5617203.087 6055594.447 5627207.801 5840412.616 5564521.667 5515775.484 5135042.65 5859562.383 5445142.189 Lanabecestat 1787.832285 0 71401.99218 278577.8578 31846.13716 911030.9282 16150.9637 19652.13196 45615.90367 169370.2419 1797.471016 236413.8371 415140.559 600152.8279 2226208.608 4462.238837 16491.43029 4375603.113 1276371.345 1733974.33 94449.45682 Isoliquiritin 8682234.456 3131351.501 9122456.079 6748837.441 1307934.256 1343206.711 6106945.424 6117725.128 6192255.835 6561313.324 31539678.08 8949401.842 18113751.67 2718284.034 6068832.244 2185919.578 6058038.076 1539233.976 2866740.696 2215423.99 2691556.693 Indoxyl sulfate 6906501.85 4017626.768 8540005.759 3476240.921 2731650.729 3740461.976 4949152.037 5142753.373 5003457.189 6653380.613 19720827.77 8930339.018 24162699.18 2721021.198 3685432.723 3299666.482 3163486.359 1461590.44 1029554.83 1581982.554 3370653.605 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid|Deoxycholic Acid|Deoxycholic acid|3alpha,12alpha-Dihydroxy-5beta-cholanate|Sodium Deoxycholate 547203.458 366541.9519 862252.7095 1611581.462 4329988.71 1690446.5 855936.9785 925730.5115 930559.427 212033.0964 617644.2358 1036831.793 1830107.965 192834.4302 301047.8196 1091444.629 1825380.941 604823.3981 836508.3797 3171880.016 604438.6635 Daidzein 4'-O-glucuronide 928318.4525 1164808.171 2013396.032 1287102.798 120846.7518 0 1629694.232 1830875.412 1629882.011 7737235.264 8028851.587 1292062.338 1981259.103 158100.1366 6259098.123 607701.3189 635016.8107 0 1449095.025 989795.045 889610.7263 LysoPE(P-16:0/0:0) 2004663.337 1464828.77 6230416.199 6045474.294 4777545.268 1913716.935 3107253.281 3114145.299 3085790.18 2096269.191 1111322.628 1730902.734 1999717.072 1331500.893 4921831.877 1810527.452 3294434.17 5695197.074 2608882.417 5021435.958 4039511.444 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid|D-Pantothenic Acid|Pantothenate|D-pantothenic acid|pantothenic acid|Pantothenic acid|Pantothenic acid (Not validated)|D-Pantothenic acid hemicalcium salt|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid|Calcium (+)-pantothenate|Sodium pantothenate 3515869.834 2918769.676 3597609.252 3340569.489 6869340.829 6771358.894 2526682.53 2914613.654 2649645.221 3221304.909 6872831.309 3702902.19 3056539.675 3614460.606 5882808.362 2153993.721 1866196.123 1793766.885 1665543.123 1585180.252 3891823.462 Deoxycholic acid 5021734.806 1405212.549 7146962.303 4426986.303 46914156.05 11826460.68 8425972.348 9050834.504 9061526.326 1410396.268 7241287.195 5845541.547 12990408.12 1223618.752 852776.053 12976296.49 15465956.02 2070754.846 17668934.1 7466259.662 3068503.018 cholic acid 2644424.925 227702.4268 2422083.625 921731.5802 5906806.719 1423520.196 1597866.37 1777241.547 1794566.09 159876.6715 3791567.434 2828893.032 7314077.005 388445.1066 348873.9585 1670529.354 3708462.163 319844.7065 1733298.545 2336455.38 644229.5368 Apigenin 7-glucuronide 2561335.389 2053976.531 878127.4679 2740305.68 438690.4938 262156.4536 3018777.628 3043727.244 3101191.78 12715955.39 17300980.72 2306816.705 5809120.591 447860.6978 8228953.194 849513.4654 863023.1158 644637.9912 415128.8484 1602558.425 1735067.376 Indoxylsulfuric acid|Indoxyl sulfate|indoxylSulfate|indoxyl_sulfate|3-Indoxyl sulfate|3-Indoxylsulfate|Urinary indican|indol-3-yl sulphate|Indoxyl sulfic acid|3-Indoxylsulfate potassium salt|Indoxyl-sulfate 57123317.5 33304969.04 56157894.45 34182498.58 22450113.11 29479591.98 38396335.93 40001740.91 39986828.02 54292449.57 147075847.1 67055086.5 135135830.3 22785695.45 37798001.7 28284866.72 29990180.31 14314771.95 6928131.361 14175545.88 29521630.91 Glycodeoxycholic acid 3338069.895 3339392.134 2921374.407 2982753.88 3354652.633 3176161.06 3437010.004 3358889.012 3267057.096 3582076.092 3663481.436 3183059.94 3242919.185 3329883.069 3223680.756 3371541.588 3887229.377 3536456.964 2656916.253 3821874.757 3508886.645 [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate|LPE 16:0 37694812.2 31651605.02 119744615.1 81910174.12 105154332.4 52752582.36 65609825.82 67088261.87 67095507.44 40685108.61 28365534.69 33153708.58 42884578.69 37041552.89 112554729.2 38548487.32 63676285.19 142072077.5 62467993.72 98549711.63 56488176.27 Baccatin 582877.3236 723568.9851 557221.8754 789620.6687 229862.0119 200525.3449 501480.9535 545213.9719 546508.0271 234409.4989 388788.8278 472463.8518 2784887.581 137883.1942 180794.2902 88257.00586 1256003.962 652411.8789 801969.2634 894660.3356 607131.5236 Adenylosuccinic acid 16373448.76 4693347.576 2943261.539 11174237.59 2232883.216 2735054.924 5248850.398 5419405.692 5413485.78 6689128.052 9489467.166 18542689.4 4863179.63 2142890.509 5570569.481 6437684.822 1529933.683 3265069.063 193608.8523 123114.9744 8099311.168 Glycocholic acid 366848.6469 1782263.965 1979932.304 1291196.646 1425580.254 1120926.351 1816390.067 1868376.905 1816312.538 965929.5955 1678689.317 3284663.044 2138437.23 254822.6436 1753350.259 1449650.54 3109878.774 341099.7828 871855.4806 8625740.553 2583059.728 LysoPC(15:0/0:0)|1-Pentadecanoyl-sn-glycero-3-phosphocholine|1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 21020773.86 18403997.17 66304901.46 55088456.36 54001073.51 23842278.28 38792915.47 38792910.7 38813196.64 23441029.26 14468465.01 19889284.1 26118665.83 18471240.95 63763522.74 22004763.96 38817043.16 82091149.29 36868629.98 69887980.94 37877573.05 Taurodeoxycholic acid 6403487.794 36517379 14585321.07 31112781.29 68068654.99 29451869.22 32083531.93 33116139.47 32081195.26 16596331.03 13092617.48 27847978.64 27579851.78 5923505.781 21401533.06 16593336.62 32543393.22 16354865.03 6505838.412 209228682.2 34683381.5 Taurochenodesoxycholic acid|2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid|Taurochenodeoxycholate|Taurochenodeoxycholic acid|12-Deoxycholyltaurine|Tauro 3a,7a-(OH)2-5b-cholanic acid|ST 24:1;O3;T 7621011.776 30626154.49 29116429.92 37196472.4 128627323.1 48132523.82 55004688.07 57021018.31 55013442.1 16340582.86 17730475.22 20394890.82 20890507.37 7302338.697 25233931.26 25825890.2 30778340.45 10470927.54 19869676.7 563958177.9 54165623.77 Taurodeoxycholic acid|2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid|Taurodeoxycholate|Deoxytaurocholate|Tauro 3a,12a-(OH)2-5b-cholanic acid 3943015.439 14435024.55 7105191.905 16251532.45 43952909.62 16896372.37 35586888.97 36590133.9 34155397.67 7055299.499 9665404.046 11542502.96 12948023.17 3327466.798 13852159.62 7482429.688 21686985.16 5333091.584 3511736.503 471163285.2 32614834.11 taurochenodeoxycholic acid 1688618.34 5311059.349 5975129.357 8237939.425 29371706.3 8937852.259 14032052.08 14371776.58 14037470.62 2824829.747 3506167.539 5413137.068 5056938.092 1619897.952 3637141.408 4498677.122 6504469.519 1285833.377 4598243.437 165498042 12428383.52 Glycerophospho-N-Arachidonoyl Ethanolamine 47770732.39 46057580.61 134992054.3 77502313.91 65646494.89 34370872.76 65838642.32 65839657.26 63940844.53 49637514.45 46356938.18 61110432.48 62444754.12 65505111.36 115166895.6 42981903.27 79383135.1 138123258.6 22786813.48 93630501.01 105160687.7 Sulfolithocholylglycine|Glyco 3a-sulfate-5b-cholanic acid|ST 24:1;O3;G;S 195747.9483 288523.9023 236380.6678 529800.7428 10258397.34 56105.12351 477794.8443 497055.8467 369369.1943 184603.6478 656380.4341 522560.3837 760710.5012 278879.0342 499654.03 108993.4486 461973.0442 633427.8606 115840.3636 154593787 447816.9319 Taurocholic acid 43590620.68 95246805.94 62388653.5 148968770.9 501947802.4 174109526.6 419077619.9 423123293.5 423357431.3 84758050.73 122570899.5 149768708.7 150391398.6 64136558.68 84533114.77 112904619.4 156547251 29632490.33 40717078.98 5770980229 413567565.4 Tauroallocholic acid 17074115.76 155383377.1 70916024.56 156837447.5 381952742.1 144073873.4 419232819.4 427936674.2 427174281.7 82184560.23 100435274.9 164273041.3 152458768.7 34101983.07 143553457.7 45166206.02 130364258 31965441.02 34672920.18 5814875555 395948005.9 LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 26750813.86 31536867.42 64177383.7 49413014.53 63318610.54 33736363.85 45429045.43 47211674.97 46863283.84 32335484.91 23234217.77 34886786.78 41545365.44 46037996.61 95499570.44 29357049.19 55299332.94 120955709.5 18938123.26 103952104 74616687.11 1-Oleoyl-Sn-Glycero-3-Phosphocholine|LysoPC(18:1(9Z)/0:0)|1,2-Dierucoyl-sn-glycero-3-phosphocholine|1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine|Lyso-PC 18:1(9Z) 13065062.53 12891764.53 18875226.78 27534622.02 15292351.22 8244114.595 15565903.04 15580433.36 15336629.97 12830224.81 24440295.8 18194460.14 28625820.97 20074491.56 30584067.96 12635824.82 18757323.01 25338218.83 18845961.33 18053546.47 16329751.7 LysoPC(18:3(9Z,12Z,15Z)/0:0)|1-(9Z,12Z,15Z-Octadecatrienoyl)-2-hydroxy-sn-glycero-3-phosphocholine |1-(9Z,12Z,15Z-Octadecatrienoyl)-2-hydroxy-sn-glycero-3-phosphocholine 32068529.52 30209491.36 54318993.92 56908037.18 37908822.44 24363401.45 34027885.86 34860035.67 34039051.77 27303498.45 47038504.82 34839254.19 41735631.21 24645823 57972674.18 31601989.12 39744694.29 74499478.12 21937174.11 30129844.59 27686745.47 LysoPC(18:2(9Z,12Z)/0:0)|1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine |1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine 329234573.9 251700152.7 512855053.4 372836322.8 229721330.2 144409865.6 280226230.2 286857090.8 284304244.4 307969251.5 350679621.9 318707067.8 320016419 244481495.7 350808763 232749850.1 260307649.3 435471903 335673968.6 235045194.5 268437128.7 LysoPI(18:2(9Z,12Z)/0:0) 3365871.115 3184910.453 4898013.61 7976948.051 2245656.277 1711426.618 4206191.943 3754721.172 3744466.206 3078460.15 5349742.335 4410015.3 3716680.476 2211281.911 5546372.383 2380651.079 4198041.264 8033432.538 2924851.879 2321603.344 10686213.23 LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 19361807.14 18557026.56 46072639.42 39367250.75 28041422.81 17001978.25 32490198.42 39776297.85 37262588.54 21139502.1 29974576.79 25151792.12 41426149.62 24877279.99 55363333.8 18426279.71 32415275.68 98368738.79 13564826.74 40126911.39 86975436.22 PC(16:0/18:2(9Z,12Z))|1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine|[M-CH3]- PC(16:0_18:2) - (2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+Formate]- PC(16:0_18:2) - (2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+OAc]- PC(16:0_18:2) - (2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|(2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium 10554892.25 3129658.76 10581322.14 7234179.32 8384784.415 11159548.32 11490593.5 11464178.15 12676869.67 13903482.46 10071648.07 13256506.01 7554202.867 9317207.023 6458638.918 22494467.87 12700920.9 7412562.234 10311675.12 8258070.532 10666018.95 PC(16:0/18:1(9Z))|1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|[M-CH3]- PC(16:0_18:1) - (2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+Formate]- PC(16:0_18:1) - (2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+Oac] - PC(16:0_18:1) - (2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine|(2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium 2461579.505 9957261.566 7287011.524 5106846.034 5277395.92 3721295.018 3322100.159 3346032.014 3278186.915 3678447.385 5547546.582 3930667.769 5458104.845 5265189.177 3398243.64 4187096.933 11533412.53 4429171.296 5846206.06 4087248.12 3376969.598 PI(18:0/20:4(8Z,11Z,14Z,17Z)) 5394154.717 3775452.985 4439271.065 8203162.529 7347430.709 6148268.64 5302163.796 5461051.704 5918215.004 5211843.394 4867956.726 4336526.116 5943525.731 5777930.243 7246177.783 4382644.409 3882634.659 5415997.952 4172053.116 7145255.915 6698025.398 PI(18:1(11Z)/20:3(8Z,11Z,14Z)) 3454512.439 2971530.465 3571223.132 11492089.35 9604099.047 9979180.109 3755018 3749510.386 5083014.622 3748009.758 2898666.325 2749089.223 4860631.604 3664820.492 8556011.839 3506468.664 3018125.715 5248901.947 11116295.38 9299225.934 5721384.164 PI(16:0/22:4(7Z,10Z,13Z,16Z)) 4059541.907 5341684.227 4047880.952 6684546.757 7386295.419 8553549.32 5093065.76 5289421.055 6103334.272 3786816.124 3417223.295 3532202.987 5788081.603 5131765.907 9217625.573 3929321.691 3269489.491 4996062.447 5953361.733 9371724.936 12321782.83 PI(18:1(9Z)/20:3(5Z,8Z,11Z)) 3844918.207 2815063.484 3175461.509 4944046.52 5765990.008 8727597.948 3991437.959 4153284.989 4492134.528 2980942.38 2754894.319 3058423.724 3956299.394 4896512.002 5809766.302 4421424.793 3014908.399 3524348.647 4402713.114 6303467.298 5441627.991 PI(18:1(11Z)/20:3(5Z,8Z,11Z)) 4307223.335 4103989.757 3852959.021 3773190.8 5126241.146 8213764.978 3947350.928 6253080.236 6175716.958 4790877.892 4174093.794 3778690.223 5477008.615 4772206.972 8241873.083 4626591.645 3616105.358 5081446.742 5074764.063 7844408.857 6717769.101 PI(20:4(5Z,8Z,11Z,14Z)/18:0) 4907244.33 3912619.522 4969105.43 4443759.258 14710525.89 4756604.31 4831995.336 5086906.523 5396529.492 4646665.345 4775152.403 3358182.567 5552581.522 3986336.419 8997754.644 4915579.539 3834753.031 5789551.459 7455474.255 6725754.669 6642258.782 PI(16:0/22:4(10Z,13Z,16Z,19Z)) 5977895.402 4884199.108 4547820.94 7006240.943 7439433.058 14954552.26 5443094.85 8283661.931 8287094.452 6867035.774 4340747.6 4444842.67 9012276.424 7730480.871 8313043.668 5849315.704 6222178.694 5031965.065 8957813.504 9901819.319 6405712.461 PI(22:4(7Z,10Z,13Z,16Z)/16:0) 3069071.395 1387064.867 3267780.426 2762462.475 4858420.318 1612211.893 2978029.943 2874593.969 4692680.224 3250698.194 1866968.273 2980918.863 2746898.402 4385501.55 10150219.72 2232743.799 2835451.005 3488469.041 2105205.894 5026408.976 3644696.173 PI(20:3(8Z,11Z,14Z)/18:1(9Z)) 7581920.451 13852667.33 9332720.682 22988908.55 10265049.65 14197693.47 9107793.086 10440920.23 10504033.95 7882256.111 9025801.755 7727725.435 11085080.8 14807350.46 15293653.52 7757690.451 7547019.16 7211905.949 10392998.99 16053998.06 9534479.337 PI(20:3(5Z,8Z,11Z)/18:1(9Z)) 5443892.1 7098670.587 4539606.225 6023862.078 13243234.83 5835004.266 5131940.972 5304666.318 5765882.974 5981067.606 4363107.989 3910517.878 5105077.527 12257489.85 5051016.307 5846527.156 6065809.181 4015216.358 8269224.195 9047172.456 5177047.872 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time (min) m/z (MS2, Da) Pubchem CID KEGG ID 2-Butyne-1,4-diol|1,4-Butynediol 0.89 85.0283 8066 C02497 L-Alanine 0.83 88.0388 5950|71080|602|3343 C00041|C00133|C01401 2-Hydroxybutyric acid 1.64 103.0386 440864|11266 C05984 L-Serine 0.78 104.0338 5951|617|3365 C00065 Glyceric acid 0.83 105.0180 439194|3557|752 C00258 1H-Imidazo[1,2-b]pyrazole 2.10 106.0411 159609 Pyrocatechol|Catechol|pyrocatechol|1,2-Benzenediol 2.39 109.0280 289 C00090|C15571 Acetylenedicarboxylic acid|Acetylendicarboxylate|Acetylenedicarboxylate 0.70 112.9845 6117 C03248 L-Valine 0.87 116.0710 6287|3483 C00183|C16436 Valine 0.86 116.0706 6287|1182 C16436|C00183 Norvaline 2.13 116.0710 65098|439575|4949|824 C01826|C01799 Succinate 1.63 117.0180 1738118|3344|1110 C00042 Methylmalonic acid 1.52 117.0182 487|5245 C02170 Succinic acid|Succinate|succinic acid|Succinic acid (not validated)|butanedioic acid|Amber acid|1,4-Butanedioate|Succinis acid|Asuccin 1.08 117.0182 1110|1738118|3344 C00042 2-Hydroxy-3-methylbutyric acid 1.91 117.0546 99823 3-Hydroxyvaleric acid 2.34 117.0545 107802 L-allo-Threonine 0.77 118.0500 99289|205 C05519 4-Hydroxybenzaldehyde 3.58 121.0281 126 C00633 Benzoic acid 3.04 121.0284 243|3480 C00539|C00180 Taurine 0.72 124.0063 1123|3544 C00245 5-Amino-4-imidazolecarboxamide|5-Aminoimidazole-4-carboxamide|5-aminoimidazole-4-carboxamide -H2O 0.91 125.0000 9679|6752 C04051 Dichloroacetate(2)|Dichloroacetate|Dichloroacetic acid|Dichloroethanoic acid 12.62 127.0000 6597|13331 5-Oxo-D-Proline 1.41 128.0339 499|439685|7405 C01879 Itaconic acid 1.51 129.0180 811 C00490 Itaconic acid|Itaconate|Itaconic acid (Not validated)|2-Propene-1,2-dicarboxylic acid|2-Hydroxy-3-Naphthoyl-2-Naphthylamine 1.83 129.0188 811|3773 C00490 D-Leucine 2.61 130.0868 439524 C01570 L-Norleucine 1.41 130.0860 21236|9475|5038 C01933 Ethylmalonic acid 2.13 131.0344 11756 D-Ribose 1.88 131.0337 5779|5311110 C00121 2-Hydroxy-4-Methylpentanoic Acid 2.97 131.0702 92779|83697 Methylsuccinic acid 5.41 131.0700 10349|6950476 (S)-MALATE 1.16 133.0129 222656|3449 C00149 Malic acid 1.37 133.0129 525|222656|92824 C00149|C00497 Erythronic acid 0.95 135.0293 2781043 3-Hydroxybenzoic acid 3.71 137.0239 7420|3866 C00587 Urocanic acid 0.86 137.0344 736715|1178|4043 C00785 2-Aminoadipic acid 1.92 142.0504 469|92136 C00956 4-Hydroxycyclohexanecarboxylic acid 3.79 143.0710 151138 4-Hydroxyquinoline 3.48 144.0450 8579|69141 C06343 Indole-3-carboxaldehyde|Indole-3-Carboxaldehyde|3-Formylindole|Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-FORMYL INDOLE|Indole-3-Carbaldehyde 3.49 144.0450 10256|10686 C08493 4-acetamidobutanoate 2.29 144.0660 18189 C02946 Isobutyrylglycine 2.05 144.0661 10855600 3-Oxoglutaric acid 1.20 145.0137 68328 3-Methylglutaric acid|Methylglutaric acid|3-Methyglutaric Acid|Methyglutarate|3-Methylglutaric Acid|3-Methylglutarate|2-Methylglutaric acid 2.22 145.0501 12284|104328554 Ureidoisobutyric acid 0.94 145.0613 88558720 C05100 D-alpha-Hydroxyglutaric acid|D-2-Hydroxyglutaric acid 0.88 147.0293 439391 C01087 p-Hydroxyphenylacetic acid|Parahydroxyphenylacetic acid|4-Hydroxyphenylacetic acid|4-Hydroxyphenylacetate|4_HydroxyPhenyl_Acetic Acid|4-hydroxyphenylacetic acid|p-Hydroxyphenylacetate|PHPA|4-Hydroxyphenyl Acetic Acid|2-(4-Hydroxyphenyl)Ethanoic Acid 2.41 151.0395 127|3915 C00642 2-Hydroxyphenylacetic acid 3.03 151.0391 11970|1292|11914|8145 C05852|C01983 Pyrocatechuic Acid 3.00 153.0190 19 C00196 D-Histidine 0.71 154.0617 C00768 3-Methylcrotonyl glycine|3-Methylcrotonylglycine 2.47 156.0661 169485 Betonicine 2.92 158.0817 164642|10468 C08269 N-Isovaleroylglycine|N-isovalerylglycine|Isovalerylglycine|2-(3-methylbutanoylamino)acetic acid|Isovaleroylglycine 2.42 158.0817 546304 2-Methylbutyrylglycine|a-Methylbutyrylglycine 2.77 158.0820 193872 Oxoadipic acid|Oxoadipate|2-Oxoadipate|2-Oxoadipic acid|alpha-Ketoadipate|alpha-ketoadipic acid|2-ketoadipic acid 1.21 159.0290 71|3616 C00322 Pimelic acid|6-Carboxyhexanoate - 30.00 Ev|6-Carboxyhexanoate - 40.00 Ev|6-Carboxyhexanoate - 50.00 Ev|6-Carboxyhexanoate - 60.00 Ev|6-Carboxyhexanoate|pimelic_acid|pimelic acid|Pimelate|Dicarboxylic Acid C7|6-Carboxyhexanoic acid|Heptanedioate 2.64 159.0660 385|5629 C02656 3-Hydroxyoctanoic acid 3.81 159.1021 11367166 alpha-D-Glucose 0.79 161.0443 79025 C00267 p-Coumaric acid 3.34 163.0400 637542|322 C00811 2-Hydroxycinnamic acid, predominantly trans 3.09 163.0395 637540|11968 C01772 D-Phenylalanine 1.94 164.0708 C02057 Terephthalic acid 2.75 165.0188 7489 C06337 3-(2-Hydroxyphenyl)Propanoate 3.46 165.0550 873 C01198 3-(2-Hydroxyphenyl)-propionic acid|3-(2-Hydroxyphenyl)propanoic acid|3-(2-Hydroxyphenyl)Propanoate|3(2-Hydroxyphenyl)Propanoate|3-(2-Hydroxyphenyl)propionic acid|3-(2-Hydroxyphenyl)propionate|O-Hydroxyphenylpropionic acid|3-(2-hydroxyphenyl)propionic acid 3.14 165.0557 873|4423 C01198 4-Oxononanoic acid 3.85 171.1015 6-Acetamidohexanoic acid 3.00 172.0979 Hexanoyl glycine|Hexanoylglycine|Gly-C6:0|1773416 3.23 172.0979 99463 trans-Aconitate|trans-Aconitic acid|Aconitate|Aconitic Acid|(E)-Aconitic Acid 1.21 173.0090 444212|5390 C02341 Cis-Aconitic acid|cis-Aconitate|Aconitic Acid|(Z)-Aconitic Acid|Aconitate 0.86 173.0090 643757|3707 C00417 Suberic acid|Suberate|Octanedioic acid|Suberic acid (Not validated)|Cork Acid|Hexamethylenedicarboxylate|Gly-Pro 3.02 173.0819 10457|10476 C08278 Nalpha-Acetyl-L-ornithine|N2-Acetylornithine|N-Acetylornithine|N-alpha-Acetyl-L-ornithine|N-Alpha-Acetyl-Ornithine|N-acetyl-L-ornithine|N~2~-Acetyl-L-ornithine|N-a-Acetyl-L-Ornithine|N-Acetyl-ornithine 2.63 173.0930 439232|3726 C00437 Citrulline 0.79 174.0876 9750|833|3621 C00327 2-Isopropylmalic acid|2-Isopropylmalate|Isopropylmalic acid|3-Carboxy-3-hydroxy-4-methylpentanoate|3-Carboxy-3-hydroxyisocaproate|isopropylmalic acid 2.49 175.0610 77|5516|5280523 C02504 N-Formyl-Methionine 2.28 176.0387 6995182|911|439750 C03145 Formyl-L-Methionyl Peptide 2.07 176.0380 911|6995182|439750 C03145 p-Acetaminobenzoic acid 2.74 178.0509 19266 (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one|Sorbose 2.39 179.0561 1101 C01452 D-Galactose|Galactose|.alpha.-D-Galactopyranose 0.96 179.0560 439357|6036 C00984 Mannose 1.68 179.0561 18950|24749|185698 C00936 L-Tyrosine|Tyrosine|L-tyrosine|Tyr|(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid|L-2-Amino-3-p-hydroxyphenylpropanoic acid|Is_4-Hydroxyphenyl-D4-Alanine|L-(-)-Tyrosine 1.25 180.0660 6057|3382 C00082 Hydroxyphenyllactic acid|Hydroxyphenyllactate|3-(4-Hydroxyphenyl)Lactate|3(4-Hydroxyphenyl)Lactate|p_hydroxyphenyl_lactic_acid|2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid|DL-p-Hydroxyphenyllactic acid|2-Hydroxy-3-(4-hydroxyphenyl)propanoate|DL-3-(4-Hydroxyphenyl)lactic acid|4-hydroxylphenyllactic acid|4-Hydroxyphenyllactic acid|3-(4-Hydroxyphenyl)lactic acid|HPLA 2.38 181.0506 9378 C03672 4-Pyridoxate 1.66 182.0459 6723|4104 C00847 3h-Adrenaline 3.16 184.0979 129636259 10-Hydroxy-2-decenoic acid|Royal jelly acid 4.79 185.1183 92837 Indoleacrylic acid 3.88 186.0555 5375048|15030923 p-Cresol sulfate|p-Tolyl Sulfate from METLIN|p-Cresol sulphate 3.14 187.0070 4615423 2-Chlorobenzylidenemalononitrile 3.32 187.0068 17604 1-Hydroxy-2-Naphthoic Acid 1.34 187.0411 6844 C03203 N6-Acetyl-L-lysine|Ne-Acetyllysine|Ne-acetyl-L-lysine|epsilon-N-Acetyllysine|N-acetyl-leucine|N-epsilon-Acetyllysine|N ALPHA-ACETYL-L-LYSINE|N6-Acetyl-lysine 3.00 187.0973 92832|5689 C02727 Nonate 13.53 187.0976 16058309 Azelaic acid|Azelate|Azelaic Acid|azelaic_acid|azelaic acid|Azelaate|Azelaic acid (Not validated)|Lepargylic acid|hydron;nonanedioate|Finacea 3.30 187.0974 2266|10460 C08261 3-Hydroxycapric acid 4.85 187.1340 5312799|26612 2-aminophenol sulphate 1.54 188.0023 181670 Kynurenic acid|4-Hydroxy-2-Quinolinecarboxylic Acid|4-oxo-1H-quinoline-2-carboxylic acid|Kynurenate|kynurenic_acid|kynurenic acid|Kynurenic acid (not validated)|4-Hydroxyquinoline-2-carboxylic acid 2.38 188.0350 3845|4854 C01717 N-Acetyl-L-glutamic acid 1.25 188.0564 70914 C00624 1-Carboxyethylvaline 0.87 188.0923 2,5-Dihydroxybenzenesulfonic Acid|2,5-dihydroxybenzenesulfonate 2.76 188.9863 17507 Pyrocatechol sulfate 2.29 188.9863 3083879 5-Hydroxyindole-3-acetic acid|5-Hydroxyindoleacetic acid|5-Hydroxyindoleacetate|5-Hydroxy-3-indoleaceacetate|5-Hydroxyindole-3-acetate|5-Hydroxy-Indole-3-acetate|HIAA|5-hydroxy-3-indoleacetic acid|5-HIAA 2.91 190.0510 1826|7946 C05635 Isocitrate 1.85 191.0197 1198|3605 C00311 Isocitric acid 3.88 191.0192 1198|5318532 C00311|C00451 Isocitrate|Isocitric acid|isocitric acid|threo-DsLs-Isocitric acid trisodium salt|Trisodium hydrogen 3-carboxylato-2,3-dideoxy-1-hydroxypropane-1,2,3-tricarboxylate|DL-Isocitric acid trisodium salt|DL-Isocitric acid 1.60 191.0200 1198|3605 C00311 Citric acid|Citrate|2-hydroxy-1,2,3-propanetricarboxylic acid|Citric acid (Not validated, isomer of 227)|Citric acid (Not validated, isomer of 228)|Hydrocerol A|Citraclean|Chemfill|Citric acid,Anhydrous 1.71 191.0194 311|3458|19782904 C00158 2-Methylhippuric acid 3.31 192.0666 91637 C01586 N-Phenylacetylglycine|Phenylacetylglycine|Phenaceturic acid|Phenaturic Acid|phenaceturic aciid 2.87 192.0666 68144 C05598 Isobutyl 4-hydroxybenzoate|Isobutyl Para Hydroxy Benzoate 4.88 193.0870 20240 C20342 alpha-Methyl-m-tyrosine 5.70 194.0823 2110 C11820 D-Galactonic acid|Galactonic acid|1726059 1.03 195.0510 128869 C00880 2-Propenoic acid, 2-methyl-, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester 4.75 195.1027 Ecgonine methyl ester|Ecgonine-methyl-ester (EME) 3.89 198.1130 443844 C12448 4-Vinylphenol sulfate 3.46 199.0070 6426766 Capryloylglycine|Gly-C8:0|Capryloyl Glycine 4.25 200.1292 84290 4-Ethylphenylsulfate 3.74 201.0227 20822574 Sebacate 3.92 201.1129 5192|10475 C08277 Decanedioic acid 2.89 201.1130 5192 C08277 1-Carboxyethylleucine 1.77 202.1079 N-Lactoylleucine 3.13 202.1085 57329455 D-Tryptophan 2.34 203.0830 9060|1148 C00525|C00806 Xanthurenic acid 2.23 204.0302 5699|5485 C02470 Cinnamoylglycine 3.21 204.0666 709625 DL-alpha-Lipoic Acid|(R)-Lipoic acid|ALPHA-LIPOIC ACID|1,2-dithiolane-3-pentanoic acid|Lipoic acid 1.27 205.0357 6112 C00725|C16241 2-Methylcitrate|2-Methylcitric acid|2-methylcitric acid 1.58 205.0350 439681|515 C02225 5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid 2.49 206.0459 160640 N-Acetylphenylalanine 3.12 206.0820 74839|2000|6328 C03519 1,2,4-Trimethoxy-5-propenylbenzene|Asarone|Beta-Asarone 4.90 207.1027 17903 Hydroxyphenylacetylglycine 3.01 208.0610 440732 C05596 Hexaminolevulinate 4.09 214.1449 6433083 Ethyl butylacetylaminopropionate|Ethyl 3-(N-butylacetamido)propionate 5.41 214.1448 104150 C18830 D-Mannose 0.81 215.0334 185698|18950|161658 C00936 D-Glucose 0.81 215.0334 64689|5793 C00221 Undecanedioic acid 4.19 215.1289 15816 3-Hydroxydodecanoic acid 5.85 215.1647 5312805|94216 Tyrosol 4-sulfate 2.18 217.0176 102186806 2-Hydroxydecanedioic acid 3.13 217.1081 128458 Pantothenic acid (Not validated) 2.02 218.1032 988 Methylpyrogallol sulfate 3 1.78 218.9969 122164840 2,5-Di-tert-butylhydroquinone|2,5-Di-Tert-Butyl-Hydroquinone 6.67 221.1547 2374 N-Acetyl-L-tyrosine 2.37 222.0772 68310 C01657 Nicoboxil 4.37 222.1135 14866 C13138 L-Carnosine|Carnosine|N-beta-Alanyl-L-Histidine|b-Alanylhistidine|Beta-Alanyl-L-histidine|L-Ignotine|(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid 0.82 225.0620 439224|3676 C00386 1,3-Butyleneglycol dimethacrylate 3.74 225.1132 70916 L-Prolyl-4-hydroxy-L-prolin|H-Pro-Hyp-OH 2.26 227.1037 Traumatic acid 3.73 227.1283 5283028 C16308 Traumatic acid|Traumatic Acid 4.48 227.1290 5283028 C16308 Dodecanedioic aicd|Dodecanedioic acid|Dodecanedioate|N-Dodecanedioate|n-Dodecane-a,w-dioic acid 4.50 229.1440 12736|5648 C02678 Suberylglycine 2.57 230.1034 6453952 2-[3-(sulfooxy)phenyl]acetic acid|3-Hydroxyphenylaceitic acid sulfate 2.29 230.9969 131831698 Artemisinic acid|Artemisic acid 6.69 233.1547 578305 N-Lactoylphenylalanine 3.20 236.0923 11075454 1-Carboxyethylphenylalanine 1.86 236.0923 127261991 (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid 3.57 240.0433 602662 L-Thymidine|Thymidine|thymidine|Dthyd 1.93 241.0830 1134 p-Coumaric acid sulfate|tras-4-Hydroxycinnamic acid sulfate|trans-4-Hydroxycinnamic acid sulfate 2.52 242.9969 6070438 Dimethyl (3,3-diethylbutyl)malonate 4.92 243.1602 42552953 3-[3-(Sulfooxy)phenyl]propanoic acid|3-(3-Hydroxyphenyl)propionic acid sulfate 2.61 245.0125 187488 N-Acetyltryptophan 3.21 245.0931 700653|439917 Vanillic acid 4-O-sulfate 2.27 246.9918 382946 gamma-Glutamylthreonine 0.98 247.0935 53861142 Ubiquinone-1|CoQ1 4.99 249.1127 6435|4462 C00399 Trinexapac-ethyl 4.89 251.0920 92421 C18541 N-lactoyl-Tyrosine 2.44 252.0872 57329379 Menadione bisulfite 3.06 253.0176 8536 Daidzein 3.35 253.0506 5281708 C10208 Daidzein|Diadzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one|Daidzein486-66-8|daidzein|7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one|4',7-dihydroxyisoflavone|Isoflavone base + 2O|7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone|Ddze|0498_Daidzein|4' 7-dihydroxyisoflavone 3.76 253.0510 5281708|12394 CID:5281708 C10208 C75 trans 5.14 253.1445 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 0.82 257.0554 Tetradecanedioic acid 4.33 257.1758 13185 Dibutyl adipate|dibutyladipate|Hexanedioic Acid Dibutyl Ester|Adipic Acid Dibutyl Ester|ADIPIC ACID BUTYL ESTER 4.52 257.1758 7784 C14253 Caffeic acid 4-O-sulfate 2.56 258.9918 21668705 Glucose 6-phosphate 8.70 259.0000 5958|3392|439958 C00092 gamma-Glu-Leu|Gamma-Glu-Leu|gamma-Glutamylleucine|gamma-L-Glutamyl-L-leucine 2.31 259.1299 151023 Dihydrocaffeic acid 3-sulfate|Dihydrocaffeic_Acid3O_Sulfate 2.26 261.0074 49844181 1-((2S,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione|2'-Deoxyuridine|dURD|(+)-2'-Deoxyuridine|2-deoxyuridine 1.42 263.0440 640 2'-Deoxyuridine 1.42 263.0440 13712|640 C00526 2,3-Diphospho-D-Glyceric Acid|2,3-Diphosphoglyceric acid|2,3-Diphosphoglycerate|(2R)-2,3-bis(phosphonooxy)-Propanoic acid 1.59 264.9520 186004|4387 C03339|C01159 Deoxyqinghaosu 5.10 265.1445 540009 Genistein 3.77 269.0460 5280961|5280378 C06563|C00858 Genistein|Genistein [M+H]+|5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one|genistein|5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one|4',5,7-trihydroxyisoflavone|Isoflavone base + 3O|NSC-36586|Prunetol|4,5,7-Trihydroxy Iso-Flavone|0497_Genistein|4' 5 7-trihydroxyisoflavone|4,5,7-Trihydroxyisoflavone 4.25 269.0460 5280961 C06563 Phenylglucuronide 2.60 269.0661 119239 2-Hydroxydodecyl methacrylate 6.09 269.2122 114522 Ferulic acid 4-O-sulfate 2.53 273.0074 6305574 3-Hydroxytetradecanedioic acid 3.91 273.1702 20848956 2-Chloro-5-nitro-N-phenylbenzamide 2.51 275.0229 644213 C15627 N-lactoyl-Tryptophan 3.31 275.1032 131770415 thymidine 1.90 277.0600 5789|1134 C00214 N-alpha-Benzoyl-L-arginine|N--Benzoyl-L-arginine, 99% 3.24 277.1306 273355 Fructosyl valine 0.96 278.1245 101683884 uridine 1.19 279.0390 6029|1177 C00299 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 4.70 279.1272 9926429 12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid 5.84 279.1960 5283141 C20388 9(Z),11(E)-Conjugated Linoleic Acid|Bovinic acid|9Z, 11E-Linoleic acid 9.10 279.2340 5280644 C04056 3-Methyl-2-Oxovalerate 2.86 281.1010 47|na C00671 (+)-Arteannuin|GNF-Pf-5341|Artemisinin 3.94 281.1394 2240 Fumagillol 5.36 281.1758 219089 p-Cresol glucuronide 2.92 283.0823 154035 Lerisetron 6.26 291.1615 65997 Triadimefon 0.73 292.0858 13338|39385 C11156 Embelin 5.64 293.1758 C10342 13-HOTE 6.12 293.2117 10469728 9(10)-EpODE 6.94 293.2122 16061060 13(S)-HODE|13-HODE 6.32 295.2278 6443013 C14762 FA 18:2+1O 6.55 295.2272 1424|1927 13-Hydroxyoctadeca-9,12-dienoic acid 7.53 295.2279 125660 18-Hydroxyoctadecadienoic acid 7.62 295.2279 2-Phenylethanol glucuronide 3.34 297.0974 24862077 C03033 (12R)-12-Hydroxyoctadec-9-enoic acid|Ricinoleic acid|FA 18:1+1O 6.74 297.2435 8839 Methyl palmoxirate 6.99 297.2435 Methandriol 8.89 303.2330 521368 C14493 Propylenediamine tetra-acetic acid 1.24 305.0990 20442 Bz-Arg-OEt|Na-Benzenolarginine ethylester 4.09 305.1619 417068|4815 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose|Fructoselysine 0.70 307.1511 131751634 Indoxyl glucuronide|Indoxyl-beta-Glucuronide 2.61 308.0776 2733785 gamma-Glutamyltyrosine 1.94 309.1090 94340 FA 18:3+2O 5.20 309.2060 53394018 9-Oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid 6.23 309.2071 53394018 12(13)Ep-9-KODE|trans-EKODE-(E)-Ib 6.27 309.2071 5283007 FA 18:2+2O 5.88 311.2219 1928 13(S)-HpODE|13-L-Hydroperoxylinoleic acid 5.40 311.2228 5280720 C04717 15,16-DiHODE 6.33 311.2228 16061068 Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 4.36 313.1194 12,13-DiHOME|12,13-DHOME 8.59 313.2379 10236635|25320870 C14829 12,13-DiHOME 5.54 313.2390 10236635|25320870 C14829 9,10-DiHOME|9,10-DHOME 6.96 313.2379 9966640|25320862 C14828 9,10-DiHOME 9.59 313.2384 9966640|25320862|5282958 C14828 N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine 0.74 314.0702 2051 12-oxo-ETE|12-KETE|12-Oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid|Eicosanoids_12-oxoETE_|12-OxoETE 6.38 317.2122 5283162 C14807 5-Oxo-ETE|5-KETE|Eicosanoids_5-oxoETE_|5-OxoETE-[d7]|5-OxoETE 7.50 317.2122 5283159 C14732 15-Oxoete|15-Oxo-ETE|15-KETE|Eicosanoids_15-oxoETE_ 6.95 317.2123 5280701 C04577 Octanoylglucuronide 3.90 319.1398 127448 15(S)-HETE|15-HETE|15(S)-Hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid 7.32 319.2290 5280724 C04742 16(R)-HETE 6.78 319.2278 9548884 C14778 5,6-Epoxy-8,11,14-eicosatrienoic acid|5,6-Epoxy-8Z,11Z,14Z-eicosatrienoic acid|5(6)-EET-[d11] 7.28 319.2273 5283202 C14768 (±)12-HETE|12-HETE 6.94 319.2278 5283155 C14777 10-(Phosphonooxy)decyl methacrylate 4.58 321.1472 8-HETrE 7.18 321.2435 35025143 Dodecyl benzenesulfonate 9.27 325.1843 4-Dodecan-6-ylbenzenesulfonic Acid 9.51 325.1843 16652 (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 4.84 325.2020 Docosahexaenoic acid 8.81 327.2330 445580 C06429 Docosahexaenoicacid(DHA) 8.76 327.2330 175542 9S,12S,13S-trihydroxy-10E-octadecenoic acid|9,12,13-TriHOME 4.95 329.2328 9858729 C14833 9,10,13-TriHOME 4.75 329.2328 14968868 7Z, 10Z, 13Z, 16Z, 19Z-docosapentaenoic acid|Docosapentaenoic acid (22n-3)|cis-7,10,13,16,19-Docosapentaenoic acid|Docosapentaenoic acid (22:5(n-3))|docosapentaenoate (22:5(n-3))|Docosapentaenoic acid (DPA; cis-22:5n-3)|FA 22:5 9.32 329.2486 5497182 C16513 Glaucocalyxin A 4.66 331.1915 14193397 Daidzein 4'-sulfate 3.31 333.0074 12114463 PGA2|Prostaglandin A2 5.93 333.2071 5280880 C05953 Prostaglandin J2 5.94 333.2066 5280884 C05957 13,14-Dihydro-15-Ketoprosta-Glandin A2|13,14-dihydro-15-keto-PGA2|15-Keto-13,14-dihydroprostaglandin A2 5.49 333.2071 5283042 8-(p-Sulfophenyl)theophylline 1.01 335.0456 1908 8,15-DiHETE 6.01 335.2230 53480358|5283183 5(S),12(R)-DiHETE|6-trans-Leukotriene B4 5.59 335.2227 5283128 LTB4|Leukotriene B4|5,12-DiHETE|LTB4-[d4] 6.20 335.2228 5280492 C02165 2,8-Dihydroxyquinoline-beta-D-glucuronide 2.48 336.0719 53481014 Lactose|D-Lactose|Alpha-Lactose|alpha-Lactose monohydrate 14.77 341.1089 84571 C00243 Galactinol Dihydrate 14.12 341.1089 107148|439451|381832774 C01235 Corticosterone 4.78 345.2066 5753|5753.0 C02140 Dihydrotestosterone propionate 7.32 345.2435 526981 Ginkgolic acid C15:1|Ginkgolic Acid C15-1 7.34 345.2435 368156 Vidarabine phosphate|Adenosine 5'-Monophosphate|AMP|Adenosine-5'-monophosphate sodium salt|Adenosine-5'-monophosphate 1.20 346.0558 224 Carbocyclic Thromboxane A2 7.65 347.2592 1202 PGD3|Prostaglandin D3 5.47 349.2020 5282260 C13802 Tetrahydrocorticosterone 5.23 349.2379 C05476 Prostaglandin E2|PGE2|PGE2-[d4]|PGE2-[d9] 5.19 351.2177 5280360 C00584 15-F2t-IsoP|8-Isoprostaglandin F2a 5.07 353.2333 5282263 C13809 Grayanotoxin 4.80 353.2333 433104 13,14-dihydro-15-keto-PGF2alpha|13,14-Dihydro-15-keto PGF2a 4.68 353.2333 5283039 6-Amino-4-(4-phenoxyphenylethylamino)quinazoline 9.63 355.1564 509554 Quinocarmycin analog 9.61 356.1616 122737 Dihydrocaffeic acid 3-O-glucuronide|Dihydrocaffeic_acid_3B_Glucuronide 2.01 357.0822 49844972 Eddha 3.33 359.1248 14432 Aldosterone 4.44 359.1869 5839 C01780 1alpha-Hydroxycorticosterone 4.16 361.2020 21850823 Tetrahydrocortisone 4.45 363.2177 12444617|5866 3-Feruloylquinic acid 0.83 367.1034 9799386|6451331 C02572 TXB2|Thromboxane B2|TXB2-[d4] 4.25 369.2282 5283137 C05963 Dihydroferulic acid 4-O-glucuronide 2.30 371.0978 190069 (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 1.78 376.1184 10429663 Galactinol 2.46 377.0856 381832774|439451 C01235 6alpha-Hydroxycortisol|18-Hydroxycortisol 3.37 377.1969 254633|44263343 C15291 1,9-dideoxyforskolin 4.82 377.2333 1341|107948 MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0) 5.62 377.2692 16019980 C01885 C18-Sphingosine 1-phosphate|D-erythro-Sphingosine-1-phosphate 5.53 378.2415 5262|5283560 C06124 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 9.05 379.1583 Sphinganine-phosphate|Sphinganine 1-phosphate 5.83 380.2566 644260 C01120 (2-Amino-3-hydroxyoctadecyl) dihydrogen phosphate 5.98 380.2571 520 N6-Succinyl adenosine 1.97 382.1002 20849086|165243|14803430 Bis(2-ethylhexyl) terephthalate 6.09 389.2697 22932 Deoxycholic acid|Deoxycholate|DeoxycholicAcid|deoxy-Cholate|3alpha,12alpha-Dihydroxy-5beta-cholanoic acid|3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid|Sodium Deoxycholate|Cholerebic|ST 24:1;O4 6.05 391.2860 222528|440355|222528.0 C04483 Chenodeoxycholic Acid|Chenodeoxycholate|ChenodeoxycholicAcid|3a,7a-dihydroxy-5b-cholanic acid|Chenodiol|3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid|CHENIX|Chenodeoxycholic acid 5.17 391.2854 10133 C02528 3,7-Dihydroxycholan-24-oic acid|Ursodeoxycholate|chenodeoxycholic acid|Chenodeoxycholic acid 5.45 391.2850 5645 Difenoconazole 1.66 404.0574 86173 C18459 Nifekalant 2.74 404.1939 101625661|4486 Alfaprostolum 4.99 405.2646 73152410 1b,3a,12a-Trihydroxy-5b-cholanoic acid|(4R)-4-((1R,3S,5R,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid 4.68 407.2797 53477683|5283850 Ursocholic acid|(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|(4R)-4-((3R,5S,7S,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid|7-Epicholic acid|7beta-Hydroxyisocholic acid|3a,7b,12a-Trihydroxy-5b-cholanoate 4.49 407.2803 122340 C17644 Cholic acid|Cholate|(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|CholicAcid|cholic acid|Cholic Acid|Cholate(2)|3a,7a,12a-Trihydroxy-5b-cholanic acid|5b-Cholate|Cholalic acid|Cholalin|3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid|Sodium Cholate Hydrate|Colalin|Cholic acid 5.00 407.2803 221493|3963|221493.0 C00695 ST 24:1;O5 4.82 407.2803 221493|5283853|495539 C00695|C17726 Famitinib 10.72 409.2045 66606718 (2R)-2,5,8-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 11.19 409.3112 53798831 (2R)-2,7,8-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol|(R)-gamma-Tocotrienol|gamma-Tocotrienol 11.02 409.3112 53394606 Lanabecestat 11.86 411.2190 57404290 Isoliquiritin 3.39 417.1186 14187588|72728334|5318591 C16978 Indoxyl sulfate 2.71 425.0132 10258|92769 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid|Deoxycholic Acid|Deoxycholic acid|3alpha,12alpha-Dihydroxy-5beta-cholanate|Sodium Deoxycholate 6.10 427.2620 2987 Daidzein 4'-O-glucuronide 2.78 429.0827 23930394 LysoPE(P-16:0/0:0) 7.01 436.2828 42607469 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid|D-Pantothenic Acid|Pantothenate|D-pantothenic acid|pantothenic acid|Pantothenic acid|Pantothenic acid (Not validated)|D-Pantothenic acid hemicalcium salt|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid|Calcium (+)-pantothenate|Sodium pantothenate 1.98 437.2140 988 Deoxycholic acid 5.13 437.2919 222528|2987 C04483 cholic acid 5.05 443.2570 221493|303 C00695 Apigenin 7-glucuronide 3.12 445.0776 5319484 Indoxylsulfuric acid|Indoxyl sulfate|indoxylSulfate|indoxyl_sulfate|3-Indoxyl sulfate|3-Indoxylsulfate|Urinary indican|indol-3-yl sulphate|Indoxyl sulfic acid|3-Indoxylsulfate potassium salt|Indoxyl-sulfate 2.81 446.9940 10258|153517 Glycodeoxycholic acid 0.61 450.8440 22833539|3035026|18602029 C05464 [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate|LPE 16:0 6.78 452.2766 C04438|C05973 Baccatin 5.86 457.3323 124222279 Adenylosuccinic acid 1.46 462.0647 447145|195 C03794 Glycocholic acid 4.47 464.3010 10140|23617285 C01921 LysoPC(15:0/0:0)|1-Pentadecanoyl-sn-glycero-3-phosphocholine|1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 8.16 480.3090 24779458 C04230 Taurodeoxycholic acid 5.00 498.2873 2733768 C05463 Taurochenodesoxycholic acid|2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid|Taurochenodeoxycholate|Taurochenodeoxycholic acid|12-Deoxycholyltaurine|Tauro 3a,7a-(OH)2-5b-cholanic acid|ST 24:1;O3;T 4.36 498.2893 387316 C05465 Taurodeoxycholic acid|2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid|Taurodeoxycholate|Deoxytaurocholate|Tauro 3a,12a-(OH)2-5b-cholanic acid 5.21 498.2900 2733768 C05463 taurochenodeoxycholic acid 4.19 498.2895 387316 C05465 Glycerophospho-N-Arachidonoyl Ethanolamine 6.58 500.2783 53393983 Sulfolithocholylglycine|Glyco 3a-sulfate-5b-cholanic acid|ST 24:1;O3;G;S 4.31 512.2687 72222 C11301 Taurocholic acid 3.58 514.2844 6675|8959|440567 C05122 Tauroallocholic acid 4.18 514.2840 5247|21252259 LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 6.13 524.2782 52925132 C04438|C05973 1-Oleoyl-Sn-Glycero-3-Phosphocholine|LysoPC(18:1(9Z)/0:0)|1,2-Dierucoyl-sn-glycero-3-phosphocholine|1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine|Lyso-PC 18:1(9Z) 7.61 556.3180 16081932|1.6081932E7 C04230|C04233 LysoPC(18:3(9Z,12Z,15Z)/0:0)|1-(9Z,12Z,15Z-Octadecatrienoyl)-2-hydroxy-sn-glycero-3-phosphocholine |1-(9Z,12Z,15Z-Octadecatrienoyl)-2-hydroxy-sn-glycero-3-phosphocholine 5.83 562.3130 24779469 C04230|C04233 LysoPC(18:2(9Z,12Z)/0:0)|1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine |1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine 6.41 564.3290 11005824 C04230|C04233 LysoPI(18:2(9Z,12Z)/0:0) 7.39 595.2883 C03819 LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 7.82 619.2883 C03819 PC(16:0/18:2(9Z,12Z))|1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine|[M-CH3]- PC(16:0_18:2) - (2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+Formate]- PC(16:0_18:2) - (2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+OAc]- PC(16:0_18:2) - (2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|(2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium 10.13 802.5600 5287971 C00157 PC(16:0/18:1(9Z))|1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine|[M-CH3]- PC(16:0_18:1) - (2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+Formate]- PC(16:0_18:1) - (2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|[M+Oac] - PC(16:0_18:1) - (2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium|1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine|(2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium 10.34 804.5740 5497103 C00157 PI(18:0/20:4(8Z,11Z,14Z,17Z)) 8.60 885.5498 PI(18:1(11Z)/20:3(8Z,11Z,14Z)) 9.14 885.5498 PI(16:0/22:4(7Z,10Z,13Z,16Z)) 7.98 885.5498 PI(18:1(9Z)/20:3(5Z,8Z,11Z)) 8.01 885.5498 PI(18:1(11Z)/20:3(5Z,8Z,11Z)) 7.86 885.5498 PI(20:4(5Z,8Z,11Z,14Z)/18:0) 8.80 885.5498 PI(16:0/22:4(10Z,13Z,16Z,19Z)) 6.12 885.5498 PI(22:4(7Z,10Z,13Z,16Z)/16:0) 9.65 885.5498 PI(20:3(8Z,11Z,14Z)/18:1(9Z)) 6.53 885.5498 PI(20:3(5Z,8Z,11Z)/18:1(9Z)) 6.76 885.5498 METABOLITES_END #END