#METABOLOMICS WORKBENCH ZhangZhiwen_20250320_232115 DATATRACK_ID:5764 STUDY_ID:ST003818 ANALYSIS_ID:AN006277 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 POSITIVE 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 P_QC1_240929092428 P_QC2_240929121903 P_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 Glycine 3962242.699 5551204.341 1947004.092 3682020.337 2611056.367 11168255.31 4518446.944 4391034.866 3582730.898 3110782.45 4287596.433 1442313.674 8246901.494 5443989.02 6264631.934 4956125.256 4874456.687 2344731.71 6068488.72 4956847.901 8757649.438 2-Methylimidazole 46754753.61 18536511.02 34551134.64 57175146.89 37130912.82 19418388.74 23767667.84 24446485.54 24442520.99 22141601.18 54173395.45 27442838.66 44935182.51 31471836.04 38771284.28 15619016.11 42352915.68 15746163.37 27776059.72 36805788.27 77444505.94 Diketene 6379674.47 9051599.663 8521176.077 10432845.67 28073404.52 18941169.36 11588991.3 11833864.5 11831803.92 7278100.172 12595888.56 14890768.2 9205182.621 15352147 11598879.57 16557068.9 19241972.35 25502783.87 4418732.9 11120877.48 16075392.13 L-Alanine|Alanine|L-alanine|L-Ala 99834641.64 129644705.5 107040617.4 130195260.2 83886545.77 102986622.2 108714175.4 107593096.6 108205248.4 141104683.4 145166975.9 111649082.8 95275211.83 101833354.2 144610044.1 97301634.81 69908358.14 87932369.79 80237490.1 59486437.13 125124838.9 5,5-Dimethyl-1-pyrroline 0 1718018.853 144726464.2 161458606.2 181780549.1 348444357.3 0 167752010.3 159271848.5 0 0 236144164.5 28327635.13 195623872.1 132877114.4 0 166503382.2 222615821.8 149592946 295960547.7 167275046 Diallylamine 44062424.56 2311472557 1717336315 1324943573 2662556960 1619223083 35546696.17 1265668945 1203850219 42970692.52 49816217.97 1375871841 1397840687 6146155736 1756869776 44559479.72 1814643906 1755898498 1855005254 1109121397 1413407689 N-Methylpiperidine|1-Methylpiperidine 154165013 8544351262 2869928640 6891295517 6505552115 5584152016 242016853 4629213550 4115002485 219160213.3 150133374.1 4496200135 5790545858 5782426147 6937481271 204508860.7 4819802631 5393518053 6626930518 2475395675 4829959088 1-Ethylpyrrolidine 132124144 2958820541 6493157177 6861349077 4272331740 3965061553 153203352 7450003266 7448504768 113775309.6 166706647.6 5527224277 5417539368 7553051564 3803571605 127484078.6 9813471785 4850555209 6668901773 12240255977 6178625807 L-Homoserine|Homoserine|L-homoserine 28546820.58 50130501.17 32987811.81 43052241.54 45494436.33 63953964.6 42422102.8 44055199.87 44695121.59 72813998.34 45471355.98 91114207.14 27186656.01 65770136.28 39965723.29 34084306.56 117831287.3 21666271.4 28694498.88 39731741.88 157205513.9 4-Aminobutanoic acid|gamma-Aminobutryic acid|gamma-Aminobutyric acid|gamma-Aminobutyrate|4-Aminobutanoate|4-aminobutyric acid|GABA|gamma-Amino-n-butyric acid|Piperidinic acid|gamma Aminobutyric acid|4-Aminobutyric Acid|4-aminobutyric acid minor|Myricetin-3-Galactoside|Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Kaempferol-7-O-alpha-L-rhamnoside|1-Isothiocyanato-6-(methylsulfonyl)-hexane|Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside|Kaempferol-3-Glucoside-2''-p-coumaroyl|Kaempferol-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside|1-Isothiocyanato-7-(methylsulfinyl)-heptane|Quercetin-3-(6''-malonyl)-Glucoside|Quercetin-3,7-O-alpha-L-dirhamnopyranoside|Isorhamnetin-3-Glucoside-4'-Glucoside|(2R)-2-Hydroxy-2-phenethylglucosinolate|cyanidin-3-O-rhamnoside chloride|D-beta-homophenylalanine-HCl|Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside|Peonidin-3-O-alpha-arabinopyranoside|Kaempferol-3-Glucoside-3''-Rhamnoside|1-Isothiocyanato-9-(methylsulfinyl)-nonane|Peonidin-3-O-beta-galactopyranoside|Cyanidin-3-O-alpha-arabinopyranoside|2',6'-Dihydroxy-4-Methoxychalcone-4'-O-Neohesperidoside|Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside|1-Isothiocyanato-6-(methylsulfinyl)-hexane|Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside|Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside|Quercetin-3-O-glucose-6''-acetate|Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)-5-O-beta-glucopyranoside|Myricetin-3-Xyloside|Kaempferol-3-O-beta-D-glucoside-7-O-alpha-L-rhamnoside|Neodiosmin|Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Disodium Glycerophoshate 5.5-Hydrate|1-Isothiocyanato-8-(methylsulfinyl)-octane|Quercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside|Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)|Isorhamnetin-3-Galactoside-6''-Rhamnoside|D-beta-homoserine|L-alpha-Phosphatidylinositol|Kaempferol-3-(2''-p-coumaroyl)Glucoside--7-Glucoside 1616888703 1151425621 1381067624 1550516901 2050347900 958152152.6 1370021526 1368358388 1368359538 1465826956 1747473024 1592457985 1156647156 1242153730 1192591468 1473678697 1828771445 1707888395 1185385124 1279163822 1441659669 4-Hydroxybenzaldehyde 217594198.7 122912246.7 233077498.5 157123784.9 28992667.53 28576096.12 120404392.9 121856141.1 120402680.7 116782999.2 245076446.2 142039032.7 239859463.1 47655823.07 73976572.57 91185092.29 144160172.5 64313503.72 101498779.3 53208509.91 110321720.2 Benzaldehyde 34214782.43 33361537.97 38023422.38 37865120.16 34803854.18 42111459.68 32823278.48 33947979.34 32821081.97 39298794.05 43333009.68 32748447.73 32696087.63 31460893.13 39764722.84 27747365.29 24925709.07 23485933.43 28405035.53 24022623.48 35290183.98 Pyruvic acid|Pyruvate|pyruvic_acid|PyruvicAcid|Pyruvic acid sodium salt|Sodium pyruvate|2-Oxopropanoic acid 55230805.67 44139992.75 56686367.42 60689804.36 53503292.18 45653616.62 49040933.92 49962080.61 49961168.69 42150557.39 49574066.46 56339013.17 45593963.16 47481842.48 47111205.44 51365064.06 49367052.36 50057320.31 49134948.93 40930998.16 51342235.26 Isobutyric acid|Isobutyrate|2-Methylpropionic acid|Isobutric Acid|2-Methylpropanoate 15522215.65 14843271.89 13489971.67 8728580.591 15815139.64 15108355.66 20137890.45 16097632.85 16095413.03 18281538.14 15171329.74 14484694.95 7832886.256 13200745.85 16379517.74 14488153.83 13341914.87 16089990.18 7294116.263 26815060.38 14965054.71 3-Propyl-1H-pyrazole 0 118087426.4 77754290.35 69370638.75 69219612.52 89603851.13 0 80477071.22 86849182.71 0 0 82438745.86 80117825.41 65714715.08 77231605.17 0 80050393.9 72572726.74 133525119.8 63553124.56 67997178.14 Cytosine 32101965.35 35302576.71 35796508.24 54650558.81 48639716.71 46039586.76 37669570.18 38769361.54 37676888.47 33558598.9 36999333.71 30628218.81 37150967 37848323.91 41261739.33 36608917.18 42523087.78 44136870.94 33933366.74 42916532.38 37745407.88 Histamine|histamine|Histamium 6688439.622 9268281.955 4312721.418 3458380.003 3149578.347 14483417.1 6112737.959 5941778.799 6127570.599 5041378.393 2265688.574 9075110.601 2312340.037 2637849.865 5422505.932 12716739.83 5319926.97 9844027.35 1051165.305 2847315.194 5893460.444 8-Azabicyclo[3.2.1]octane 0 428749000.1 370792366.1 445754410.5 531926411 344243388 0 494824647 496356733.3 0 0 387650107 721357936.2 422425520.8 332179929.6 0 536997358.8 398817278.9 382020437.4 419456476.2 439017615.6 Quinuclidine 0 929551997.3 162346383.1 190585167.5 222069472.4 162574528.3 0 204547398 237014620.4 0 0 191915604.9 214461954 150305565.8 107957225.3 0 218980259.9 216541385 205301877.7 755588450.4 139344108.3 Uracil 17740273.96 14165383.12 24342830.76 21346143.94 24477371.53 14219719.09 19437908.71 19383973.7 19383715.03 17683863.6 15425455.91 28241974.83 1837521.445 29712496.16 18841230.93 16883951.62 17341448.31 23197240.09 15824225.7 18647924.96 25798533.22 Pyridazine-3,6-diol 23112329.1 26985107.5 24771740.97 27529405.2 32078510.01 29191798.09 23907000.32 23910218.03 24710643.51 22186463.04 18863243.77 25832225.61 20208526.48 26794743.47 15097962.9 23664016.31 29259482.26 34910047.28 22100179.28 26583910.12 4502848.745 Creatinine,anhydrous 66174419.14 56692533.11 69202392.68 70287142.44 46634290.7 72017189.28 66661464.18 66381278.89 66661004.89 66548965.2 60104214.07 77341148.58 55230795.8 71543796.92 83695323.66 64613251.32 41792412.83 63101316.02 179153742.9 55037207.99 84653257.06 L-Serine 92268595.16 20956462.78 40220692.45 35106602.04 39167701.95 54761480.77 29845115.23 30660989.16 9729289.669 26403068.02 66329260.68 44458035.26 62865212.27 40983093.88 60770939.03 28323327.28 49211364.1 30349382.49 29473175.31 37992112.02 58303395.09 Glutaric acid|Glutarate|Glutaric Acid|Glutaric acid (Not validated)|1,5-Pentanedioic acid|Pentandioic acid 8384061.242 0 1268987.67 11636862.03 0 0 0 2043300.936 1704719.39 0 17998200.76 11836629.6 5316799.169 62351157.54 1499558.265 0 0 0 0 0 4225068.765 Dihydrouracil|5,6-Dihydrouracil|Hydrouracil 13701531.94 11246110.31 14311395.3 10091421.42 10383818.75 30805786.19 13371670.33 12552528.29 12586003.77 11449285.12 9110000.633 12075795.42 13548540.05 63983748.04 13594431.18 14489627.3 9819333.483 13679379.74 11726110.52 16511264.88 13419320.82 Heptanal 59649497.05 38107721.01 53331692.17 51007492.9 38693194.8 53312200.78 32226666 32304560.45 38101971.71 24616552.33 23629975.95 24846436.43 24721693.65 52024501.81 47837029.51 40261139.93 53616984.58 49211118.42 28900576.32 39147879.31 28848908.5 4-Heptanone 7559569.255 24651635.53 20883904.25 31688455.33 45197828.1 28643330.16 35413005.83 34502970.28 34525319.14 33991140.36 48524520.15 80445004.48 24792973.36 32605477.98 39179573.28 53959169.31 24410654.82 54329184.14 34924210.4 57930657.7 31458606.51 Dl-Proline 112416906.3 118734904.4 80132731.46 115257428.2 472009.6109 63354190.51 94915389.65 95185924.96 95185298.04 135716528.9 198755248.6 84683668.01 304070.8247 64884060.91 112878929.5 81833139.55 65564379.57 69198998.62 73479923.61 69882913.2 108010382.9 L-Ornithine 307921575 333702861.8 271806479.3 338795854.6 228949963.8 432337867.5 286288610.1 286288584.9 283987044.6 463232001.9 536280296.7 264769815.8 331225027.7 194513634.9 368323796.4 200026255.8 197985513 219733599 345524485.7 202983514.6 313958554.9 Indole|2,3-Benzpyrrole 14015535.14 17083151.55 15093774.29 12942330.04 17080284.89 16958822.66 14061837.97 14207369.34 14034411.55 13401221.37 15050947.22 13536676.87 16454805.84 17560033.74 12739879.7 14288570.72 19466714.56 12366111.29 12827793.11 17893928.92 15658827.21 L-Norvaline 52720906.56 54317509.3 123101532.1 62502795.25 51649457.54 56072431.82 43757049.07 48651288.86 48786812.38 58708160.16 63433154.49 43889121.15 104236794.2 57667553.89 55874198.38 42258462.23 43684621.38 62145823.53 44826838.68 49901276.32 64076407.34 D-Valine 1100528267 1331659501 921487158.1 1225869097 965778255.1 1055426567 895220909.6 902290787 879350979.4 1153716473 1519085442 818636201.8 827112810.2 748587283 870435329.8 907179141.7 1081924466 871896096.8 341185628.4 555596447.6 840281817.2 Dl-Norvaline|Norvaline|L-Norvaline 1195875788 999783615.8 1188438061 1047609888 983608498.4 1017508337 974435249.8 974468078 968845079.3 1295403906 1586097302 944910635.4 1279223883 883403321.7 1195415721 959868651.4 818241979.5 950461809.1 1039768655 503224183.5 984616393.1 beta-Hydroxyisovaleric acid|3-Hydroxyisovaleric acid|3-Hydroxy-3-methyl Butyric Acid|3-hydroxy-3-methylbutanoic acid|3-OH-isovaleric acid 9537292.939 11834501.91 11054971.12 13589678.08 14607294.21 13182273.1 12687676.9 13478095.53 13524241.47 11513896.39 7809788.429 12507084.55 13316348.72 14835422.08 12994330.48 12166984.46 13758836.3 13245059.08 14293104.23 13095407.85 12361589.64 beta-Methylstyrene 26430099.77 20480235.62 33581736.58 27222537.2 23461519.06 23468009.62 20140350.02 20632850.16 20148062.99 18955937.34 15466242.4 20050612.42 20269886.53 17798115.37 21108137.69 19788745.2 18237153.72 20752126.78 21282183.14 16680300.85 17294262.88 4-Methylstyrene 7258778.539 6952496.705 6782531.874 5616539.533 7693797.541 6705640.105 6605566.899 6605034.2 6492418.37 7009250.96 6380820.798 6630436.613 6325328.031 6378110.072 5994352.719 6697616.018 15178238.01 5727449.788 8979437.342 6995284.292 6274495.22 Phenylethanolamine 0 0 11772761.54 11565286.26 11689528.83 12548659.91 0 8202488.483 8188865.818 2790943.322 326709602.5 10941684.3 11696339.17 9933735.872 13512310.67 0 132212089.4 7428636.196 1901884.504 4284651.519 12864294.73 2-Hydroxyphenethylamine|2-Amino-1-Phenylethanol|Phenylethanolamine|2-Amino-1-phenylethanol 2010927862 1956279674 2278706927 2291531298 2105579576 2539074291 1980640120 2017776732 1980642910 2406444086 2736592694 1897352182 1820142860 1879462138 2387276847 1611470239 1336781685 1207781835 1684139613 1338342966 2141552088 Isoindoline 11627839.01 9325242.929 13330125.79 15520873.11 13937055.97 13744620.96 10935628.5 11468299.74 11491091.31 18569964.74 22060115.51 13542569.45 7829763.707 11697677.75 20406522.96 4816474.256 9974291.667 7289294.463 15234820.09 11242936.6 13876367.19 Tyramine 115618659 92729362.95 92196914.14 106219860 92706186.8 92787198.2 95900981.71 95888071.37 94162518.98 84087282.86 95356775.69 94070097.98 97097630.66 90313335.12 91303363.91 92662454 97043901.27 73689644.19 90992369.38 92549018.57 92248335.5 Benzoic acid 12189424.47 10566010.48 11627803.14 12686717.49 10955971.07 9954345.035 10815427.98 10721058.6 10721954.26 8904937.156 10710798.56 11986355.39 9679693.695 11414043.32 9327511.731 10704639.03 9476223.702 11128460.06 10521312.13 8329339.686 10974576.75 Benzoic acid|Sodium Benzoate|benzoic_acid|benzoic acid|Benzoate|Benzeneformic acid|Aromatic acid 333960738.9 84736687.08 46970921.56 73382697.74 52040283.83 150964974.4 56885583.93 58580357.69 58586983.09 86408693.74 90448202.82 68827037.43 76113801.84 303592658.8 285977732.9 307469109.5 43202393.65 36425043.1 301408229.8 186788724.9 74769641.01 3,3'-Iminodipropionitrile|Bis-(2-Cyanoethyl)-Amine 857767525.3 588742871.1 1156204923 1194234831 566693178.8 427473418.1 690587886.3 627065195.4 690014810.5 714641443.5 1514674392 693909007.1 586541007.6 262331828.5 1312433365 462891014.9 891015569.5 1542605180 811248066.1 444519558.7 417388828.7 L-Histidinol 193386710 227546925.3 265900440.1 580820424 448990394.1 768248070.8 254492526.8 253585155.2 279969427.8 455002587.2 404809370.1 552608381.6 302450799.4 712864080.7 382099110 735540119 698467228.8 296026651.6 645662027.2 372421416 426357787.8 2-Octenal 23523217.89 23386859.12 49356247.47 24867549.62 77722197.03 75185792.83 25434098.33 25940531.87 28611121.07 27568064.53 31693790.21 55022745.43 31971560.14 35253953.5 46026870.5 30461315.76 32306305.33 27940469.99 30112300.23 84052892.61 58026100.98 Chloromethyl chloroformate 59376833.66 39351821.31 161336062.2 175452262.4 204217841.2 182908389.8 99479935.68 92386268.89 145479341.9 105707834.5 1722494.667 72115501.03 158387725.1 47252205.06 204969229 5137956.383 64327193.18 50892422.19 21667139.64 70466239.33 121520310.1 trans-Aconitate 14777303.91 15396440.05 16242782.02 15164843.81 22532612.3 20015006.89 16263686.27 16496263.08 16496392.57 13606427.57 14057935.6 25158947.32 21111890.93 16148210.99 15346191.92 13698831.85 18002568.47 20186461.61 8443936.576 13748627.39 16702912.31 Galactitol 6703936.657 12642675.2 7897327.763 12523059.54 32977574.05 12512165.97 15695977.92 16021728.76 16016602.54 12184056.17 22899344.51 13810469.39 18046077.73 10541148.47 19664125.54 9779806.4 26425014.13 19025863.96 3685172.957 32765282.24 8731964.775 Pyroglutamic acid 154658788.4 73156578.64 58377653.98 82166961.71 154837142.4 187802122.2 74551963.54 74553608.94 75670612.07 68875523.19 74589243.72 62705395.07 98629862.74 61757015.96 86192887.01 84134930.08 61348971.73 78820639.87 78540552.58 159390417.3 82534416.2 Octylamine|1-Octylamine 53386001.12 51466516.03 49628132.5 55901411.95 49027473.65 49793776.88 51902297.66 53175324.69 53179508.54 51638129.26 52054679.33 67014275.43 52105844.44 55724819.3 54810545.76 51650229.18 54151347.49 51703798.62 49630723.89 53004704 50309520.66 Cinnamic acid 52137892.98 51277309.53 60202887.6 60366159.68 56857439.57 68021124.03 51995878.23 52424954.81 52427046.01 63253427.67 74049431.68 51764042.52 47463133.35 51379752.2 63953428.75 42851544.1 34547664.04 31241009.03 44030705.44 35098297.16 57939014.84 3-Guanidinopropionic acid 4223078.149 5532596.93 3462324.443 3382736.593 476317.1547 1190757.547 4662444.68 4754422.612 4719809.726 4992958.202 14698550.06 6767970.866 9129323.633 4044205.436 10058930.97 3533553.84 3083979.181 3581783.912 1663128.872 1129890.623 1934375.818 Creatine|creatine|Creatine,anhydrous 878450289.6 691100876.3 88057163.24 548700211.8 697591786.7 657261301.5 612384885.6 462087615 691259607.8 625786220.9 701123533.9 736473561.4 1144438622 129233654.5 748681889.4 543843602.8 541706074.5 563000150 262742980.5 113930807.7 514273086.1 Dl-Norleucine 8520668305 9968115054 12949272302 8252752876 8264055310 11893516316 7887102489 7798360808 7887157355 9852560115 15693279984 6702688761 11061410888 8232274218 9829181063 10679453183 7741948926 5082959846 9176485727 4210289743 7592380679 D-Leucine 1544515260 1286181676 1859826667 1560475771 1488948163 1459703117 1418450615 1428712256 1418439413 1679114710 2159657571 1219147390 1370920815 1408751032 1954849784 1315061618 973738519.4 816992414.2 1159920315 602357812.4 1380093548 Alanine betaine 34611054.16 69809078.1 44454706.16 80596876.76 32923916.38 49747168.16 50807203.76 51384741.9 50817188.89 63175101.73 70350143.28 54436476.4 52619654.95 34697194.1 65819510.88 42034264.7 35615943.26 42009111.41 29015638.21 33645010.52 56973316.32 Beta-Leucine|b-Leucine 0 0 45762603.69 48303874.96 44080473.51 40571430.26 0 45286920.47 44792393.89 46776161.6 76455795.13 38177157.7 43435201.01 36497543.1 66353303.91 0 32477750.07 38230467.84 35995769.46 20896728.67 46763674.73 p-Tolyl isocyanate|4-Tolyl Isocyanate 13271946.42 9442202.956 12727939.99 8575336.413 7511370.899 9145309.943 10748122.34 10745513.3 10422615.23 12734045.29 20569718.04 14138304.35 25266807.56 7553458.253 8414314.366 7592456.318 8464268.22 4296660.494 4569474.226 5914794.456 7383608.191 Pyridoxine 11790285.58 4769765.655 18519692.43 13854768.58 12151319.04 11948286.03 13290735.49 14446968.61 14441576.3 8929864.673 31619513.99 21438727.35 47495022.47 8397704.956 11892875.89 4623901.356 10497520.11 3982657.362 6054532.062 19134691.44 11083816.9 3-Hydroxynorvaline 17402698.33 23667560.78 18149439.37 18395308.81 16186867.98 12879439.5 14852786.17 14660900.05 14659823.8 15277899.92 16291876.38 24047151.72 14955142.66 17544901.47 14721161.91 14304871.76 20315187.98 15582760.66 13613520.03 13333504.08 18123203.05 Isochroman 16926467.34 15144173.98 23304456.06 20156564.85 18452563.83 22508559.87 15136878.51 15392124.93 15146212.75 14562896.98 12394831.32 15342653.59 16668833.87 14292404.19 17024066.06 14449824.61 14054176.03 14619888.34 15100481.51 13915939.39 12961221.32 Creatinine 82955539.67 81577053.75 67461224.52 83030608.13 67897341.9 97639541.51 82038033.2 82476167.16 82474914.99 81624766.6 84351240.67 98701678.37 80161406.74 79459089.62 114315651 78791328.15 63725397.04 87988400.07 32650249.59 89839703.25 93685806.06 p-Octopamine|Octopamine|DL-Octopamine|dl-Octopamine|octopamine 153247308.6 241238766.1 189658982.2 246573333.5 156186791.2 203520247.1 190002917.1 190025008.2 193738499.3 289692217.2 282752373.6 210095111.8 208414021.3 142575242.1 233323951.4 145882211 127791712.7 131240061.9 139906702.3 97566313.5 206454101.4 1-Methylnicotinamide|1-Methylnicotinamide - 30.00 Ev|1-Methylnicotinamide - 40.00 Ev|1-Methylnicotinamide - 50.00 Ev|1-Methylnicotinamide - 60.00 Ev|1-Methylnicotinamide - 70.00 Ev|Trigonellinamide|3-Carbamoyl-1-methylpyridinium|1-Methylnicotinamide chloride|1-methylnicotinamide 16707671.06 9965313.771 20626909.51 18572965.37 10113333.35 8951204.906 14117385.75 14481683.4 14486480.29 25711876.79 14688510.85 12330390.46 10390748.83 18033296.69 18646964.39 18428333.53 14064621.27 14579084.92 15275505.3 12187601.86 10643851.51 Trigonelline 28232496.83 28914457.47 16550006.05 27070336.38 18481245.9 13848333.29 21870676.71 21939930.86 21871318.04 40695139.71 51443388.37 22852796.02 25027061.46 14340811.28 28931743.35 23430792.3 17395658.36 17044829.83 6396981.183 15710029.04 25015753.09 Urocanic acid 313501.7387 441908.8874 60304.20239 438594.6887 356804.5913 460603.6982 337090.9254 229322.6808 302066.9876 167819.668 316765.3067 266755.1178 413141.59 195973.037 218970.0882 220633.4773 636014.616 330625.4121 315414.5714 147716.4889 89738.49814 5-Methylpyrazine-2-carboxylic Acid 293474629 156304755.1 266498054 432544091.5 276838056.9 157073751.6 148330994 148335947.9 149072225.8 111184181 109260257.1 75444288.23 97467237.16 45563731.26 93495799.85 147988176.2 124057636.5 138131508.3 86989368.34 122159831.3 82947601.23 Norvaline 611983060.8 626152925.7 515277356.5 519122207.5 602529529 334580930.5 595207064.8 596117746.7 596118550 660285819.6 941537775 552634870.4 647557945.5 567053438 593029041.6 565873906.4 890339761.2 794731489.8 254070576.1 576866679 623610192 Cyclopentamine 0 1330160.976 322544362.2 561849360.3 59990852.78 341544414.6 0 449542746.4 450947390.9 0 0 489675312.3 490434784.3 519598501.9 413956764.1 0 199506758.7 402995015.2 420639458.1 252151705.6 72981620.59 2,2,6,6-Tetramethylpiperidine 0 72500481.45 278282597.8 1058195473 404904566.1 343391500.8 0 372948490.9 377816470.7 1529395.076 0 1605410126 473296776.3 694650534.9 343016341.6 0 389047532.3 561827174.1 342605231.2 399111619.4 353472211.4 trans,trans-Muconic acid|trans-trans-Muconic acid|trans, trans - muconic acid 20391795.63 18752031.09 7487564.877 22241286.89 59654622.05 44288836.5 30823952.71 20138291.62 32381199.47 31416284.95 51201969.6 9988789.528 47744517.88 28854954.08 24520808.43 100651088.8 5013726.969 18960439.38 32924372.32 20333251.46 34478659.83 1-Naphthylamine 0 12916396.23 11818473.64 22379554.21 7900891.31 12832867.88 7674230.541 9818756.37 9761681.431 10327196.4 16358368.08 12342991.58 14594180.87 10178040.74 19117101.04 6486858.375 6017683.185 9621645.986 5723507.801 5535559.491 12366818.22 Indole-3-ethanol 51331772.47 89352576.08 64051051 105384425.7 53044940.99 72676085.89 68653874.23 70394621.43 70387884.08 80022945.75 104813080.9 79516064.74 74808211.25 58262339.81 93329215.68 55355526.69 52806181.03 63266014.61 42799744.42 46293425.44 75060238.13 Tryptamine 11079739.46 21983786.44 23441179.21 36275750.66 9194877.7 9775552.166 15346456.36 16285370.68 16258272.33 6914100.516 40958149.55 30452828.25 26054611.7 10868088.35 16511672.59 9865650.799 10078894.96 9328837.57 3437789.227 8109914.423 20874117.75 Proline betaine|proline_betaine 60058349.12 58852167.63 49988623.05 53953570.92 57604244.74 70420290.32 40634786.77 40623051.86 38447668.1 26541189.8 48040486.6 41057898.8 26076377.16 1104888.342 19540317.32 51369707.57 48532629.21 44976137.89 879376.0902 33437616.88 55188661.01 Ethephon 38509556.33 39946322.1 47608022.85 49029149.89 42400823.18 40736670.34 41722316.73 36734859.26 38967799.28 41666970.37 45948422.27 46265095.35 45992591.9 38651132.6 42586654.36 40917710.6 46139409.23 49757362.13 46257344.04 47528183.89 40306694.02 Triacetic acid 4598642.627 3497577.765 11823771.65 37465688.09 9486129.797 5205603.832 6200536.492 6433743.751 6443135.783 5981912.522 8472140.846 6764566.944 5177842.035 4824058.681 8500721.066 4907949.666 13029099.85 3141865.383 5891571.271 7536696.549 5662523.806 2,3-dimethylbut-2-enedioic acid 52678981.07 71146137.23 42226734.39 81158914.54 82631540.26 48268766.55 80618528.5 81272121.12 85607703.12 56235106.96 128034939.8 86354145.6 90317128.02 63425992.05 90408642.33 44891226.29 107152827.8 94976546.35 37184608.71 100927171.4 98851146.07 2-ethylbut-2-enedioic acid 111266420.5 120640765.8 45798100.9 93065228.04 87410496.16 52790446.57 105186422.6 102199557.7 99392715.38 73096369.54 91582567.79 102475956.2 108775934.9 73789998.72 109650698.6 113050081.1 57819973.29 96639765.05 41678472.96 108390492.1 91058937.44 1-Hydroxyisoquinoline|Isoquinolone 96060439.61 108722776.6 64631313.84 115735753.1 65931283.5 68671020.17 82865590.66 83542258.96 83534178.22 105240130.1 165123414.7 99136198.13 90403005.11 100783065.3 114340588.5 62102182.68 57756753.1 65387166.17 54343858.69 58575488.4 82397276.9 Spermidine 72717988 37133413.58 141054822.5 44423165.08 34490594.37 50496597.59 47431759.91 47425773.21 46449956.8 54598243.07 32190184.8 63519625.28 20155846 59686693 39506097.33 47827426.43 18318198.22 19835023.36 58578514.2 15733677.25 51212466.53 L-Glutamine|Glutamine|L-glutamine|L-Gln|Levoglutamide|Glutamine (L)|L-(+)-glutamine|glutamine dehydrated 235834104.7 219160773.9 221443882.6 214543990.2 171968419.5 169457825.3 215673153.7 214092302.3 214077286.2 217678735.1 183771641.3 219804130.7 191031489.7 292993863.4 316976739.8 260905278.7 208866086.4 242562253.6 154179392.4 172505965.4 243395136.6 Amino leucine 237500431.5 197360562.5 233147340.6 216431899.1 76926071.32 163868602.7 180671582.4 180683040.9 182755881.6 245847819.7 182659306.9 169212953.7 168263731.3 210332703.4 190753567.8 195752208.5 95110648.19 130480222.5 204380389.4 83266372.72 204772729.7 Dl-3,4-Dihydroxymandelic acid 7328777.868 8107480.919 16963023.37 7927374.672 7515805.145 7343246.377 8258618.582 9551345.098 8295935.028 7054508.677 7905507.532 7355602.077 8042869.378 8407549.056 6475771.265 6718608.56 7372454.453 7375861.339 8209810.632 5788458.992 12306538.49 3,4 Dihydroxymandelate 9976420.7 11041999.92 17585209.73 9421506.956 10157009.27 8389194.517 11026646.53 12066259.79 11064708.26 8240842.514 10922954.03 9524313.316 11706980.91 8397974.985 8919125.767 11730642.34 10713286.52 10556596.52 7231861.989 10592733.78 7515462.213 Phthalic anhydride 9121642.113 10494317.57 50129391.09 11996824.62 8090675.867 13547293.02 9054582.798 9023101.459 10163609.21 11189091.49 11341311.95 9959802.922 10382769.03 14068808.55 7454725.186 11431794.5 9999833.643 10432467.6 24352104.97 10942048.92 7405098.03 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 34197807.26 32190089.33 39350233.2 41456673.12 35975755.79 43103537.46 35167496.16 35167998.75 34858660.12 43770567.6 47715779.27 31748235.37 28647271.86 34350457.37 42277074.63 25638243.04 18754163.71 16313840.69 27938507.88 17909478.89 40514514.47 Anisole, p-propenyl- 12308600.09 17821550.86 19638047.64 16461959.42 19206894.51 16070004.05 21045140.83 20236216.03 21048486.62 15433712.79 18550292.01 18523149.45 18200647.56 13503912.96 14441265.15 18459177.63 17261060.27 15629813.96 17943055.58 24276335.1 20631462.92 Pyridoxal|Pyridoxal (Vitamin B6)|pyridoxal|Pyridoxal hydrochrolide|PL-HCl|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde|PyridoxalAIF 11025453.7 11599135.45 7036118.752 9305880.859 13878148.69 12892567.5 11057443.84 9274161.994 9231867.061 11339270.85 11722746.63 9804711.243 7259318.698 9581723.728 10225439.05 9585511.306 13179774.3 7798859.523 6095604.722 8464566.98 10804446.04 Homocysteine thiolactone 3081630.253 2789904.641 3507103.683 2329388.942 2424546.433 3084134.038 3261244.312 3261369.987 3332860.614 4172554.51 254536090.9 2208275.578 2995370.739 3705613.95 3898089.873 2524323.015 1891945.821 933135.4513 3607118.803 1208706.469 3195552.141 N-Methyl-2-pyridone-5-carboxamide (Nudifloramide)|N1-Methyl-2-pyridone-5-carboxamide|Nudifloramide 127648412 127623239.7 185316972.2 187234532.8 139614129.5 168061910.4 146906998 145941314.5 148276019.9 109760256.3 113329053.3 101751975.7 89380946.57 134926944 183621933.2 174449868.7 189274686 182257157.6 163804709.6 162765423.3 134948946.7 Citral 22712887.03 46767725.22 20942901.7 24358030.57 22405099.39 21294468.38 28039721.92 28567341.52 33752175.23 27494524.57 21334865.45 19038615.4 24700180.6 19776864.2 19848069.98 22170703.63 18442847.9 19557169.9 20452465.85 19039429.19 20213240.11 3,7-Dimethyl-2,6-octadienal 28323627.08 28000704.75 27906781.16 19436808.48 32045600.79 13528462.27 29693105.81 32377182.28 32552170.35 28279503.85 26578160.67 24886074.51 25177159.53 23021375.45 38135676.24 23429772.42 16344124.21 22576292.37 20982073.23 22188658.9 15986317.9 10-Hydroxydecanoate 40201428.2 33496264.65 10834584.89 35460526.44 28485535.47 32167876.2 33992620.39 33307720.69 34007884.95 37341169.2 33592727.97 34575024.64 34580147.21 30894408.84 32035798.4 37710354.2 21411686.25 31280126 31377664.55 28199110.66 29535494.5 2,4-Decadienal 24014051.51 26463898.81 27330157.97 27845815.59 34307221.74 30834196.39 22101278.73 21464584.85 21340798.19 25553723.06 21326280.69 22479858.63 30981607.86 21999654.74 21575527.36 23578355.13 33231164.18 19811564.34 23352880.9 22971789.77 30955609.93 5-Aminolevulinic acid 2658254.588 2665283.747 2784257.189 6441417.089 7794491.355 3974436.431 3561727.807 3338938.949 3335967.896 3280981.971 3561140.405 3213338.549 1927173.955 2769815.511 2949753.658 4208422.913 4186838.465 4933633.44 1023975.359 6191218.455 4105303.056 D-Histidine|Histidine|L-Histidine|L-Histidine from METLIN|(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid 4591543.714 3800930.903 4506686.317 4743720.363 3344952.704 3942899.552 3918684.38 3986783.892 4017946.506 3764488.513 3189817.086 3116201.449 2417481.491 3896766.709 4872579.088 3300638.045 1991888.836 3343681.313 2514212.384 2397612.356 4836561.211 Pempidine 0 612990748.7 108793625.6 110184818.7 90816523.18 95994479.25 0 103344599 103431812.5 0 0 111947498.2 76534505.7 97885365.95 385802087.2 0 87258896.34 100175385 107558545.5 138575869 107396559.7 4-hydroxy Nonenal|4-Hydroxynonenal 4112354.564 4095304.067 4149122.078 4501052.766 4531428.471 4651003.918 4475258.596 4475077.031 3968550.1 4230817.033 4256563.849 4458379.59 4286960.558 5974440.236 6000595.706 12176358.66 4545583.637 4570415.31 4865932.07 4572184.012 4518359.919 Homostachydrine 49191856.72 50232321.05 55230229.66 45476080.77 35558526.83 24144572.24 29981697.92 30468110.4 29900778.66 4144583.104 6670273.476 3477625.858 5285804.623 2817483.498 4446563.037 44642092.55 31488887.76 36268960.6 57004496 25927293.08 56137517.87 2,2,6,6-tetramethylpiperidin-1-ol 23024100.81 15643880.84 16628025.67 20041015.22 16832844.4 20693823.5 19770668.75 21138120.72 19784178.15 19880769.17 21641120.5 19358107.04 19137212.73 20621839.89 21661909.71 20897761.64 21079302.89 20284232.07 18920390.01 20291455.97 21919669.23 1,5-Naphthalenediamine 81407700.78 130604340.8 92756323.3 142587584.4 76020718.54 102838976.8 101927912.4 102353178.7 102352791.5 122263725.1 144471356.4 107265187.5 103715619.9 82161402.56 127838085.7 86345807.74 75039372.21 85761633.06 63463228.21 61643354.49 106269017.5 2-Quinolinylmethanol|2-Hydroxymethylquinoline 84105462.93 37384381.3 29154689.4 49460986.6 27360596.37 30695800.41 28937736.33 30942450.27 30920463.29 32912669.41 38649249.9 33890805.51 30672705.58 26282496.23 40639162.2 27651960.75 102205950.4 29347131.17 22346412.08 14418191.27 34970828.28 4-Amino-1-naphthol 173494679.2 1069016216 1328479267 294138749.1 130057501.3 854654856.7 989265351.3 974010103.5 974133572.5 1200127179 981557407.4 1449470362 295092595.8 200738168.5 1227790674 1262648796 1048355590 693942255.2 770125449.2 413738447.8 1830207191 N-Isovaleroylglycine 26357788.52 17686030.51 29670276.65 51138713.45 24076053.22 34686448 21834002.7 22154411.42 22313143.35 23528452.85 30149332.32 13823574.31 14763934.16 5171168.982 13981920.5 14067728 9642784.135 12523582.4 13737103.18 3659625.391 19098659.09 Dl-2-Aminooctanoic acid|2-Aminocaprylic acid 22145283.3 36238579.95 29816693 39627326.41 19409631.46 22322100.74 35715046.17 35852877.66 35852991.83 24701745.49 19640125.2 29660616.5 21349720.02 29263068.29 31736974.94 56698517.94 32663963.71 58732221.84 50082061.97 37668501.85 60331094.14 2-Ethyl-3-hydroxy-2,4,4-trimethyloxazolidine 2113122672 2080846561 1342399665 2498940397 1194759053 809255509.5 1089372795 1094739113 1089435030 1068564414 1207989231 1129612876 1176795087 1142381428 1278445999 601134103.2 756501509.2 618264828.9 587897910 691755744.6 493581010.8 N(6)-Methyllysine|N6-Methyl-lysine 22246624.91 23537924.49 29796922.7 23370384.11 8695877.338 19307520.32 25218845.25 25117332.16 25218822.77 33437943.89 1635102.543 26451253.64 31556386.27 33356816.52 38497363.07 23021863.77 13673242.89 18419646.75 24158470.91 12848337.07 23736670.19 alpha-Aminoadipate 37215718.63 41061692.73 67452579.85 69097585.28 123063388.3 65476210 38064759.68 76139137.93 55921271.02 37427467.32 31164442.13 66850829.63 70550688.84 296251036.5 64473891.31 39684766.89 81676266.72 56994022.1 75891781.07 50344479.28 67956167.61 L-2-Aminoadipic acid|DL-2-Aminoadipic acid|Aminoadipic acid|alpha-Aminoadipate|Aminoadipate|a-Aminoadipate|alpha-Aminoadipic Acid|L-a-Aminoadipic acid|2-Aminoadipic acid 45052528.01 64040083.84 71335984.1 70877397.88 94047876.11 63843963.41 47779702.69 85535673.35 70188077.48 40234857.64 45872219.2 65697943.94 66070079.22 68020377.01 66762635.74 38322534.94 68451953.78 78586985 74594137.5 68337029.39 62007349.88 L-2-Aminoadipic acid 17526631.65 15591220.02 11870766.84 10935807.09 9646433.499 11393114.73 8947572.348 15902140.51 10913753 16589432.04 7346134.052 15881917.36 13241052.54 13922330.24 12398182.84 19312456.54 13847240.68 13353871.97 11851788.8 11895890.05 11308365.79 alpha-Aminoadipic Acid 54902301.72 53632166.74 101132076.2 106061853.3 157404993 80184348.97 58996816.44 81764497.06 100497451.9 54794489.83 53691875.14 120292908.9 97948723.78 105332884.9 86482242.86 59245702.07 131104934.1 246188808.3 106479055.9 56085522.8 84204542.91 2-Aminoadipic acid 20963762.73 33028305.15 27980245.99 28503726.41 31899438.61 29663808.81 21888663.03 35256260.17 33341752.7 15488239.96 20639721.74 38170181.48 35483559.85 33959155.24 27349332.87 17740029.84 36441996.7 32819099.96 27141060.75 33167565.68 27704573.69 Aminoadipate 59610482.43 119161353.7 84110963.04 93224372.1 114204770.7 75506360.11 59619561.76 97443209.25 119317518.4 61773731.84 45200023.84 105761292 76008601.41 112854780.7 81053181.21 58877161.55 137144764.3 83781643.45 89342098.09 77244513.67 70570369.69 Aminoadipic acid 54861228.48 193944322.9 96117423.97 94688443.87 248059222.4 105639931 51093232.29 76970522.92 71280737.07 52109089.01 56089968.58 145823140 70826638.81 138949042.5 83323850.34 60812995.7 120399618.6 78644533.08 84345569.58 87268106.15 91574672.83 CHEBI:39547 61889020.93 59887480.08 70314557.39 75214721.11 48862585.74 26736884.29 54998392.12 56342983.82 55014680.32 59925651.26 67505781.73 43432321.42 57288511.03 43258866.35 72444821.05 55888999.38 59337357.57 46403948.15 66472855.93 65232246.21 64211953.62 2-(2-Butoxyethoxy)ethanol 35513045.97 38958647.85 19532550.48 25981240.49 25878180.9 27152194.41 33141756.2 33944158.05 29542820.62 31836443.66 33115752.73 31582688.87 27836218.2 31362799.7 24315553.49 40649654.16 34480324.15 27910244.63 24128370.73 27970909.31 26600472.4 4-Hydroxycinnamic acid 2617298.335 2196922.854 2700954.257 3877252.993 3153505.711 3081497.24 2510933.812 2606651.99 2606569.288 12095123.37 13174846.48 1880093.419 3758013.041 2692440.369 10868887.15 2230746.11 2465602.17 2567591.286 3071574.203 2756102.115 2888457.49 2-Hydroxy cinnamic acid|2-Hydroxycinnamic acid|o_coumaric acid|2-Hydroxycinnamic acid, predominantly trans|o-Coumarate|Trans-Ortho-Coumaric Acid|o-Coumaric acid|2-Coumaric acid 25153484.58 44358106.27 38608729.67 46915739.18 23328389.98 34249652.49 29769350.36 31169056.89 29755333.47 55249305.64 54519669.08 33924183.19 41569904.81 27435189.62 43320433.46 22286782.17 25096322.73 21633204.11 23830615.64 18293776.58 30553946.72 2-Hydroxycinnamic acid 219056469.5 335671406.1 261662481 333437406.2 213746868.1 288911607.6 261857573.4 262061720.3 263501500.9 400513920.8 388066742.8 293455968.5 285935416.1 196372211.3 313866971.6 204180785.7 173546898.8 181930421.6 191106047.2 135588606.8 283225536.9 L-Methionine sulfoxide 63125049.41 50878282.96 41240461.46 54422610.73 62988729.22 40942101.48 51761615.57 52989606.29 51769459.55 94579791.29 50121499.97 54138734.09 38442137.03 39932476.63 53959659.25 36042328.8 53357519.45 36839202.8 35171984.4 43393653.92 52078202.26 Ethyl 3-aminobenzoate 434628534.1 416264564.5 448755207.7 643063776.3 445435256.8 612834273.9 382297031 5774744.753 384442587.1 597131972.6 625707522 928532361.4 451403129.1 423721939.6 506230671.5 315559987.2 320895600.8 336935514.2 372341224.4 354130102.3 1043645.06 Ethenzamide|2-Ethoxybenzamide|Ortho-Ethoxybenzamide 6405566169 6264792421 7246958455 7177267167 6583713961 7812012843 6334911071 6334839342 6281093703 7801454158 8654566514 6119202748 5763274996 5993446288 7504996862 5278983075 4244427372 3924238864 5265699867 4220983458 6718686136 Indoleacrylic acid|3-Indoleacrylic acid|NL3680000|3-Indoleacrylic acidAIF: CE0|3-Indoleacrylic acidAIF: CE10|3-Indoleacrylic acidAIF: CE30 19679912.67 34353626.54 24923579.58 40036006.81 19145950.3 27403946.83 26186589.52 26412934.95 26414191.22 33702860.6 40484648.77 29408426.01 28670327.66 21652016.13 36370568.82 23105537.27 18820600.23 21423457.31 16416036.92 16217094.45 28788454.47 Imidazoleacetic acid|4-Imidazoleacetic Acid|4-Imidazoleacetate|Imidazole-4-acetic acid|Imidazole-4-acetate|IMAC 4698852.338 7414290.564 2956430.455 4155926.438 3445128.717 4379003.626 4667228.342 4030191.874 3709677.582 5712157.977 4421162.56 3294734.798 7153655.081 4144854.735 3514355.743 5568318.936 5522205.933 3684905.747 2694048.832 5323447.927 3556246.823 Hexanoyl glycine|Hexanoylglycine|Gly-C6:0|1773416 30109014.83 17900262.95 25749214.98 23887264.63 19887587.8 22789992.46 24057184.9 24907064.54 24072024.71 36848243.44 53381965.31 23900835.6 28653094.73 19309410.32 44669430.09 17647582.42 15486696.7 17541697.88 15052652.52 12598170.63 25204859.75 Indole-3-acetamide 0 8768731.319 17685185.82 17616083.97 13432522.15 9310025.282 7764389.235 9562006.506 9198596.784 4391447.822 5555567.679 19465014.77 3498513.848 1904854.158 17533217.03 6623378.854 12497054.21 9334716.915 5594641.201 9654646.531 28773123.7 Xylitol|Ribitol|D-Xylitol|Xylitol - 20.00 Ev|Xylitol - 30.00 Ev|Xylitol - 40.00 Ev|Xylitol - 50.00 Ev|Xylitol - 60.00 Ev|Xylitol - 70.00 Ev|xylitol 317162545 293093289.2 258785370.5 290504720.2 160337458.2 180520704 234990491.2 234991317 236954449.3 327782780.1 308671780 238129249.7 248305811.5 219906931.9 257712791 247291186.3 163491438.3 170360689.8 177373628.5 122820602.1 204325334.9 DL-Arginine|Arginine|L-Arginine monohydrochloride|Argamine|L(+)-Arginine|L-Arginine 325335406.3 306364690 291892046.6 270839067.1 151392243.5 198275621 238217872.4 238219098.3 241277590.1 342473431.9 275872601.6 239265324 248973333.9 227000197.3 227631581.5 301325052.2 162721220.1 165463755.1 209365155 118276147.6 196427049.1 7-Amino-4-methylcoumarin|4-methyl-7-aminocoumarin|2599_7-Amino-4-methylcoumarin 30509963.42 13866096.42 18267983.67 20771472.24 14065245.89 14655333.44 23187050.42 23965126.11 23965172.96 24329475.78 73236337.52 32410570.19 45781028.92 13860086.95 25693967.37 12485924.68 16899651.59 10657214.92 24321239.56 12775815.98 24225502.22 Ethylenediamine-N,N'-diacetic acid 14898796.52 17951364.3 13653009.32 12841301.47 8341672.407 9890088.392 12952471.11 14106977.18 14093554.14 16270278.11 11011766.21 15721323.9 15613980.59 13973643.3 12818193.98 17317051.79 23406973.29 13557353.27 14479344.3 17532683.82 17671885.41 Serotonin|serotonin|5-Hydoxytryptamine hydrochloride|5-Hydroxytryptamine|Serotonin hydrochloride|3-(2-Aminoethyl)-1H-Indol-5-Ol|5-Hydoxytryptamine 277677407.8 342979968.7 439278814.7 366813799 167297907.7 269634693.6 325436814.2 325769997.6 318919686.3 403597287.9 319863155.8 489807583.2 90216695.63 61699612.23 398076072.8 423501113.5 352096068.3 231022001.1 249255076.1 127578065.1 603526786.7 Glufosinate 23953294.89 28167838.81 27873412.3 23836160.17 16778464.06 19788267.18 16391260.65 16841128.1 16773335.91 9656022.996 13852375.86 7719337.062 9236703.358 7796966.615 8071633.931 23681938.22 13766033.24 17678481.91 74453194.85 17203580.59 26024167.18 2-Amino-3-hydroxy-3-phenylpropanoic acid|2-amino-3-hydroxy-3-phenylpropanoic acid 1413208569 2098100020 1644687964 2081024235 1337915963 1820448784 1632682854 1638328405 1632688917 2545766564 2459382647 1855271246 1825350090 1243738917 1935706045 1315047516 1100303625 1156929658 1201972955 843873380.6 1694744276 Tyrosine 191804098 272145147.7 206854052.5 318939031.1 161991299.2 238209532.6 233692375.9 233966117.9 223048294.5 377798485.7 359618128.9 257794140 279043849.6 178219671.3 297418087.7 192296931.4 132746151.8 156906649.8 175138573.5 119629708.4 221347231.7 Phosphocholine|Phosphocholine Chloride|Phosphocholine Chloride - 30.00 Ev|Phosphocholine Chloride - 40.00 Ev|Phosphocholine Chloride - 50.00 Ev|Phosphocholine Chloride - 60.00 Ev|Phosphocholine Chloride - 70.00 Ev|Phosphorylcholine|O-Phosphocholine|Choline phosphate 53131019.3 44648666.29 111077643 77256693.73 68971225.08 53442837.68 70198845.6 71625266.36 70259619.3 54910859.72 64658992.34 60428700.5 60755523.16 39988960.46 95989141.02 40114174.51 64519477.81 96625711.39 91407183.77 91566533.18 73876661.34 Phosphocholine 37575302.27 34867266.46 101081185 68403101.56 59827230.35 38423309.32 67341506.11 67521024.67 70057850.56 42486400.33 49646441.66 40974072.56 43132926.37 35515179.85 79957467.19 34803663.57 58887534.6 104915963.8 71813759.5 58962655.65 64448377.69 Phosphorylcholine|O-Phosphocholine 34502154.78 27388510.05 119912499.3 81291271.4 32026546.16 23887863.67 53645920.7 43823018.7 43913026.26 34179713.41 40452593.08 70333614.89 37963058.47 35557239.29 59325627.02 26304861.74 70906238.36 69785742.99 28597074.5 31505050.44 36072328.95 Tributylamine|1-Butanamine, N,N-dibutyl- 81249778.74 88895679.74 193805701.6 154156477.8 142301720.2 85321017.46 113662495.9 113660814.3 112907020.8 83159252.23 70441640.4 78768028.75 97350423.12 64755837.04 148512516.2 85229526.81 128387935.5 160416333 105600892.7 199243299.6 112176341.4 3-Indoleacrylic acid 3057650556 4863223243 3542553451 5443933382 2831304528 3865163110 3747536497 3768463554 3747626240 4743782514 5557167791 4121756454 3938523217 3162783260 4800753410 3350727995 2790582188 3228192389 2397519832 2330795761 3959238008 N-Heptanoylglycine|Gly-C7:0 4521871.549 2311263.736 1290588.344 4938612.419 2564966.402 10469992.67 4913420.926 3439098.866 4916084.445 3112290.958 5047684.658 2280741.783 2641454.95 1524204.104 3002070.502 3108092.609 6043503.576 2967685.993 2486537.056 1995358.468 4468509.929 gamma-Glutamylacetamide 85930072.8 87645065.13 72427233.16 68462140.56 32324770.29 86259216.35 70375347.69 70377707.58 69179226.28 68445267.48 47102654.65 81828560.75 82535462.8 133121482.3 85320963.64 82203072.56 42600102.52 58504944.37 104990516.7 72178868.81 85362948.63 Vasicine 9459990.91 16269645.22 12458404.76 25634275.74 58929599.86 16135511.22 26404300.11 23736299.11 26539341.81 7067367.009 29481581.47 16471424.36 7483014.338 53871686.92 13167292.56 16674942.39 60492643.24 31064986.3 15562826.41 18769756.37 14452919.54 Nepsilon,Nepsilon,Nepsilon-Trimethyllysine 18882244.52 12862651.83 25128664.68 25501073.81 31741509.88 21217584.63 17894830.4 19769204.5 17888046.48 19354432.92 22084474.78 14405789.84 9782133.693 13244389.31 15098126.89 21801881.18 15951645.97 16539234.31 16752407.92 12981679.37 16566392.1 Indole-3-methyl acetate|Methyl Indole-3-Acetate|methyl_indole_3_acetate|methyl 2-(1H-indol-3-yl)acetate|158031|IAA METHYL ESTER 152789812.5 191428918.9 128046226.3 132141355.3 34693784.17 32169174.03 163669929.8 172008216.3 172105197.8 172742945.2 473256634.4 232571680 321156244.9 141433449.1 326897239.9 127895182.5 126766092.4 116768230.6 73233958.44 54190085.91 88626613.4 Indole-3-methyl acetate 5483145.963 7263756.416 2893911.252 5744423.789 5212629.093 3871864.166 2710447.501 3714394.058 3843198.532 6105667.798 7543722.828 7357213.13 8635533.2 3381888.061 8337761.454 7974337.639 5015516.574 3650552.795 3582275.569 4117944.82 3059484.541 2,4-Dimethoxyquinazoline 2826079.953 7886951.832 20518832.74 17735191.65 8513953.967 16034121.91 8758263.794 11292494.5 11251470.19 17655983.37 7192250.86 17150538.69 5313711.698 4269286.37 17495959.17 14957124.23 13017894.69 10167653.12 12325045.36 6480061.563 23454303.22 5-Methoxyindole-2-carboxylic acid 2115298.473 1832374.104 4612364.855 6281714.557 7960770.036 7498742.555 4997570.729 4768582.905 3612356.076 2715999.226 6798229.278 7252093.816 6784281.727 8249056.826 6440440.428 3065867.119 3208720.242 5779217.74 9186553.135 11661243.29 8637847.468 Pentedrone 618569.4986 882822.9299 80279.88322 132754.0161 84337.26382 129881.8195 333575.9674 210133.4053 227150.1615 918471.1118 1050641.697 152555.6068 17201908.63 198692.3845 127060.7081 392749.8537 13970857.27 22487643.62 115203.219 10613406.28 165700.7316 DEET 25957315.4 28657842.09 35610145.14 36447062.03 37224500.98 35141893.46 30392373.05 35400803.46 32357809.98 28098540.51 21948389.44 32680602.48 36392585.15 35965573.87 34597071 28040599.75 37971280.57 44911190.5 41469257.93 17339224.8 34007876.24 N-Phenylacetylglycine|Phenylacetylglycine|Phenaceturic acid|Phenaturic Acid|phenaceturic aciid 40371123.53 57767035.65 103164219.9 126096447.4 133225894.8 81587095.04 78171312.98 80351208.95 80412736.95 50838585.49 119132470.3 105569017 140460051.4 40925891.51 89021753.47 75872930.03 58145202.56 35957362.94 62514836.04 61702638.39 84618855.45 Ethyl L-phenylalanate 26360743.67 25805336.03 28101341.72 27715866.4 28018072.05 30131081.55 24579805.7 27905632.53 26113055 25491648.41 23629546.26 24860012.98 30329702.43 27780961.64 29905604.24 24039947.81 32940166 29387103.36 27181549.77 30543437.57 28784105.88 5,6-Dihydroxy-2-methylaminotetralin 23005076.35 16721093.12 30321880.18 26434388.88 27832496.27 28942108.45 24547379.23 25997283.94 30072053.82 27469413.54 17344552.27 27453632.73 32120179.75 50277593.5 26199691.54 21897165.64 24259516.31 28242608.32 27800140.6 27304837.86 27143837.14 butamben 93318810.48 82018881.25 63497306.85 71899447.66 63372765.36 59915812.12 66798839.25 97438569.45 75606820.89 86319058.7 112981685.9 75295574.59 66172215.67 79859153.05 64491455.42 85969474.95 110097489.3 63572705.54 83770353.48 63699227.13 68218840.87 Butyl 4-aminobenzoate 14530950.35 30379810.5 54596403.9 28234034.79 15242486.81 30662369.51 19745652.94 21897018.43 20118066.62 13736954.55 13581913.04 3298170.995 14328070.78 16444722.99 18064139.58 14397614.91 539164.3959 30476670.51 30665474.2 14157114.43 39079524.68 4-(Butylamino)benzoic acid 38675144.72 21530796.74 62537330.67 54733901.61 78350464.52 61837671.16 53141797.18 58245475.64 58399694.73 41529678.79 45935241.53 2493866.363 74956329.22 75851838.51 55075920.5 39378868.72 1775109.81 84831954.33 71556544.42 67110013.18 71788205.87 ferulic acid|trans-Ferulic Acid|Ferulate|4_Hydroxy_3MethoxyCinnamicAcid_Ferulic|TransFerulicAcid|trans-4-Hydroxy-3-methoxycinnamate|(E)-Ferulic acid|3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoicacid|4-Hydroxy-3-Methoxycinnamic Acid|3-Hydroxy-4-Methoxycinnamic Acid|Ferrulate|(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid 2849384.607 3331923.509 5543915.988 3355826.031 5007390.959 5104953.348 4510375.44 5345589.223 5342003.512 11400844.22 16045667.25 5287887.242 4575916.592 5118075.066 5405854.826 96716.54898 4032483.448 5735801.024 5365767.55 4958330.922 5662862.225 Butylparaben|Butyl Parahydroxybenzoate|Butyl Paraben|0395_Butylparaben|Butyl Para Hydroxy Benzoate|Butyl 4-Hydroxybenzoate 41618767.42 60484143.8 56040483.45 56881942.67 62362581.21 60168931.07 59674784.74 61311621.82 59959907.71 55090385.91 58398122.13 57917743.42 56828053.07 58094782.86 55573260.53 52982161.74 60871165.78 41125144.71 54177318.46 60704615.53 59279412.93 (2S)-2-(4-Chloroanilino)propanoic acid 2628601462 2922605587 2837319194 2771755325 2914668641 2925595888 2832842057 2958537507 2839285545 2898878353 2199406254 2903163215 2855935252 2949648907 2869715366 2814161084 2909842270 2738491403 2815925365 3063419536 2963031791 dodecanamide 28729305.36 30738120.03 39816139.5 53578195.45 50854996.87 35964513.7 39233408.9 36492759.83 39221094.85 30589078.47 28917856.59 28807411.67 40895287.92 23941954.87 53939618.42 31202385.38 57092012.84 50163755.01 45878299.22 61602569.66 35291426.03 Capryloylglycine|Gly-C8:0|Capryloyl Glycine 1205883.747 2041724.153 329821.0336 3062621.095 1542822.798 2040062.282 2403304.085 2427909.944 2598600.648 1720204.732 1622014.255 2502657.131 1954197.162 3506470.166 2213793.819 10975905.28 1985928.127 5912529.488 3275786.125 3985107.74 15895249 alpha-D-Glucose 49729380.96 61706827.81 38261523.24 51578790.97 91918470.46 39766577.12 61399758.27 64414416.8 61408347.36 49841037.32 199203055.7 67172665.14 94313418.7 69360780.62 82083246.46 49687702.67 156756489.4 74965255.75 26167859.69 73533316.56 54059787.9 Mannose 307311953.5 371564544.8 225591093.2 447615802.8 265476755.1 214966422.9 366311136.8 357948184.9 366289056.7 377657530.7 477716794.7 475308787 533611086.3 375746111 613279453.4 366995948.5 426680126.6 475220158.6 88965383.28 578117845.3 353290530 O-Acetylcarnitine 1568431482 1793293637 2129243437 2031353996 3556296029 3099102922 2407801492 2407776081 2379003761 1738546238 2106841023 2849436720 1960207463 2618480848 2307802335 2715039530 2292053368 2990332150 1847374849 1891924848 2739557174 Triethyl phosphate 8362931.878 7109823.494 7683766.549 9654765.382 9887743.303 6169601.662 7646894.932 7745082.909 6926957.212 8111501.716 4616191.615 5095821.238 3638375.506 4962960.069 4027557.934 9035640.91 7403067.946 5729284.547 6707825.035 6880178.818 7369631.758 D(+)-Tryptophan|D-Tryptophan|L-Tryptophan|Tryptophan|D-(+)-tryptophan 5252052824 8145158628 5992526826 9266763575 4774259104 6553244391 6303042644 6370936761 6327733234 7968436965 9424203138 7002328564 6617200801 5348434286 8094582746 5713453186 4731608395 5472979757 4108522883 3941799737 6649978397 benzylidene thiazolidinedione 54624.46738 393459.9882 1902990.505 941713.9834 17916155.35 476456.6841 1442111.162 1541382.993 1545917.721 162337.7244 146291.9373 181061.5217 65273.07383 0 0 35715.45273 1674591.251 47398.79353 0 7349263.522 615271.3804 Indolelactic acid 76901490.96 52803020.96 46568903.88 54006123.27 55268373.54 56674425.87 55352435.38 56663021.96 56660742.04 45886898.86 178839618.6 59778323.86 50552279.54 45029980.17 62434383.59 31028730.38 30622233.79 30904150.85 29453354.46 55025251.36 58828369.92 N-Acetylphenylalanine 17321046.76 12704585.08 16460585.3 21605006.92 21042240.83 18537583.18 19089032.04 19210291.42 25747868.17 24755306.93 31972087.04 19235270.59 17971112.71 15824903.35 31819363.6 11806974.66 10617848.79 11187632.43 10519220.73 14865861.11 20070391.34 Kynurenine 63943183.1 67195141.68 80018545.37 106581410.7 73279844.41 84362451.58 84406942.33 84665021.77 84666246.24 89192366.21 91806789.09 81278248.67 81017201.07 87579300.51 79818204.59 88634696.95 73255731.27 78755297.4 69517629.58 92851547.44 105298241.5 D-Kynurenine 3177241.039 4673302.132 5678723.066 7532485.244 9769142.847 10950645.64 5366503.42 5581104.77 5581339.122 5905314.643 9933455.761 3720280.566 6242764.026 2093605.685 6065652.782 3010088.949 4942041.481 3146618.527 4565359.574 4536344.215 4338148.747 Citrulline 15544912.58 14476561.43 19811494.16 11980574.65 4999969.761 15434209.33 14282205 14048221.57 14282745.34 15345068.04 9588482.874 11186537.33 18422155.62 15626982.29 12282847.15 14324793.78 6166498.481 6996889.262 28080172.86 7693503.915 13081541.42 N,N-Dimethyldodecylamine 18989758.94 17155572.89 60032071.08 49329808.15 34246067.24 16491460.47 28061266.24 28713888.5 28059924.76 16838792.4 10794276.42 18126649.12 19164821.77 12819399.52 41216524.2 15825709.29 27973530.42 55723856.67 34646316.61 46990450.65 27768046.93 Tetradecylamine 16174769.2 14007466.27 68857096.41 46858769.83 43509067.33 17288082.17 29834467.16 29908281 29834497.64 16933157.77 10688850.04 13831090.92 19237993.97 8837977.152 45683650.68 15717610.6 32945835.41 62863500.87 31938752.58 66725572.54 24448399.42 Isocitrate 199508072.9 229081798 209940109.8 268242639.7 359210844.2 278484501.1 245016716.7 249142180.9 245033900.8 208991907.4 308139508.6 328079244.1 315298783.3 197110744.5 251830814.2 210662669.8 269978640.9 334699709.8 72360419.89 185566718.2 266702939 Citric acid 738819.5915 714398.1536 1042393.662 570790.1721 1173332.885 772185.4901 819593.654 820456.7642 851424.6136 753934.1264 716888.5358 587706.734 1057348.182 874912.1283 753618.8056 623579.9439 644311.8064 128978511.1 889671.8128 362881.9655 713443.0344 Ethyl 3-(N-butylacetamido)propionate 248899.9891 86086.42564 2268041.923 1377844.822 1190690.963 612212.0637 746186.1178 845808.3234 819212.002 34148.13948 0 89644.98516 46310.89537 348029.9648 35138.79063 469501.6955 63631.11899 1183918.248 1157888.141 1322343.829 1508552.687 Propionyl-L-carnitine|Propionylcarnitine|C3Propionyl-L-carnitine 37920258.38 48842279.12 50297909.03 29694255.71 36873896.08 34347629.24 49709276.2 51105792.11 49717020.61 38045739.33 98771425.76 66194180.01 79359422.51 37423515.24 47343635.58 17616083.35 28967594.62 21383664.02 22802510.66 49063206.73 64337346.32 Propionyl-L-carnitine|Propionylcarnitine 526705968.5 564215888.8 571972409 781721453.7 464422314.3 363924723.7 607730685.6 624025238.4 624013488.7 509430464.1 1191594379 833159540.6 965982642.8 447929637 802325438 334333289.1 455008675.9 333575961.2 347028786.8 683378233.2 999428473.6 Sebacic acid 7105739.052 7986827.011 3528982.092 12519876.49 4764926.243 6307208.418 7270552.799 7270897.787 7103706.303 8242188.029 24350965.01 7726157.121 10109251.79 4036780.814 11300527.19 5622590.447 4639366.453 6646426.855 2506500.343 4662236.67 8926154.609 lysine phosphoester 15798581.77 28902480.99 11590900.04 22080720.82 12010670.16 16627120.72 17195652.46 15796494.85 15994366.36 23075112.51 23523919.94 18165027.97 15723027.09 14663644.39 21897155.52 19966621.36 19176259.88 14716071.44 5573696.269 12639384.62 16403280.43 n-Pentadecylamine|Pentadecylamine 8360370.559 8530228.277 46425465.35 30728287.62 29050105.91 10909278.09 19985888.66 19323649.13 19985618.96 10161594.34 4885451.163 7717996.132 11885646.86 4528548.016 27756516.19 9922871.831 19852525.93 40271603.36 32976253.86 42491648 15093758.16 L-prolyl-L-leucine 47720376.79 39909004.35 60164212.32 64998307.42 51461735.62 51856126.64 49498797.06 53704275.99 49548321.98 44171451.45 63021771.58 51309351.49 48602131.57 56358397.31 65183598.31 44641741.98 43374078.2 54711795.15 64993137.85 60494768.89 50518663.05 N,N,N-Trimethyl-L-alanyl-L-proline betaine 51588411.75 35607106.15 67354933.4 77654522.75 67684171.16 71988809.81 51489961.62 50125045.96 63451918.37 52810606.54 60136814.93 70958800.71 61311499.83 72683574.03 79652234.08 34434869.86 47401063.55 56938801.19 70783402.18 74585406.42 55017507.98 Butenylcarnitine 23050069.97 22548644.91 14182253.98 25536629.46 21014827.4 17073466.02 22787418.63 17623428.64 22788653.2 29186761.69 33814943.28 14877988.35 31492833.67 16464779.9 36650992.49 20756101.26 19197494.64 21778782.35 8510434.69 18815530.05 14469148.01 Butyrylcarnitine|C4Butyryl-L-carnitine|Butyryl-carnitine 721901279.9 854426477.8 566518596.3 834735258.7 522657645 490152345.5 977572638.6 976500250.8 974614405.1 1391584841 3202662092 1555483536 1036524876 716478927.7 1221694813 547818320.2 581920692.3 667335829.3 462990648.6 595496700 1159877068 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 4098080.535 3109315.78 1412797.74 2091839.196 318268.7145 232838.943 2866941.703 3103743.107 3104583.403 5996749.98 11064242.17 5042835.255 4716117.988 815250.3999 3295778.279 1279267.584 2521785.116 789175.3279 1010820.17 1266501.318 3307602.686 Aceturic acid|Acetylglycine|N-Acetylglycine|acetyl_glycine 255542049 234300542.2 276322717.8 201262229.6 102774534.6 287372135.9 207985313.9 219597729.6 220006487.3 162221119.7 149421609.2 170587317.9 281240961.5 304690084.3 214879120.5 179742955.8 121184052.6 200167830.5 352890522.8 207555465.3 231648820.3 Artemisic acid 19361530.57 26907646.15 23937589.76 22997576.38 24593522.36 17176897.52 19864652.32 19930121.35 21878323.2 17641682.35 16132100.36 27435209.58 25790074.6 17513281.67 26207690.5 26237128.92 29329580.12 17721212.45 21501401.39 19309916.47 23811195.09 N-Lactoylphenylalanine 7064972.435 3583310.235 2530119.074 5115825.357 2343332.741 2342026.781 4735818.356 4890754.376 4888151.818 9009001.989 14012101.59 7326490.057 4049588.888 3274385.97 8529278.541 1289295.049 1235626.527 1410354.43 1203337.499 2360187.691 7176363.314 Pentaethylene glycol 43592574.85 60181880.14 99408592.11 80135919.82 103212813.7 73062935.51 58552290.19 97931960.07 97386482.62 61245900.89 65677217.53 88415955.71 91261902.89 74992831.77 61679462.55 54253527.89 89889915.3 83010460.4 86779102.14 72171460.42 89938184.05 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 166662.5153 287242.7379 270710.7285 156072.7574 330668.1852 233076.6676 280130.122 295569.7609 214508.8035 276606.3194 330994.2395 239431.8355 136526.5614 0 197585.4951 305249.312 430764.7839 115477.7385 155482.26 180856.0679 460890.3562 Dioctylamine|dimethyl(tetradecyl)amine 7382237.778 5035941.751 34103170.87 18273360.54 18950881.85 7512912.786 13092214.55 12362401.03 12329644.25 7130566.178 2586313.388 3943862.993 6925493.877 3425221.971 21227890.57 6260098.448 14688046.19 26207850.01 16194462.24 23557997.19 9255815.088 Hexadecylamine 85700928.01 76201793.22 297622225.5 182655575.9 194063011.6 89199924.6 140629052.3 139767370.4 140628413.8 101827533.1 62575619.66 69955989.17 91324240.52 54139035.73 199297257.9 78098935.64 161503976.6 252847991.6 154926231.3 292366159.7 113555193.6 2-Methylbutyroylcarnitine 122553586.8 131772075.1 146235537.5 199200046.5 200133084.5 168109864.6 148828967.5 148829870.8 149254944.5 158362599.8 316302962 160776005.6 160451144.7 79791416.8 177407239.3 98377539.12 108449842.2 88220249.35 83585963.05 109915769.1 159063287.4 N-acetyl-tryptophan 34017920.75 24855464.38 35057679.89 40426106.02 27545594.63 29945673.63 35253809.5 36131416.91 36157412.45 37113500.19 60718456.58 60794175.67 39988801.08 37506862.18 45579683.66 32761252.85 23583610.95 36155536.14 23382607.01 20822304.88 37724022.14 3-Hydroxybutyrylcarnitine 27621253.76 34223059.44 44033191.65 46080931.22 103486311.5 147696660.6 61297188.98 61777473.04 61776141.25 32221434.47 41680286.03 69595824.46 40344520.76 93590998.37 111700470.7 49517514.9 52691282.89 100306586.2 32988502.78 24047376.51 51728991.09 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 1921669.994 2745317.395 780467.9623 2047219.838 143489.4759 510259.0169 3237451.577 3244367.212 2901553.007 11495502.63 16341186.82 2688859.011 11422566.02 313074.3309 8546131.408 749885.2088 1244221.096 0 0 1555363.832 1945875.852 C75 trans 3415074.651 9050979.567 6687575.052 11273200.04 6597285.585 8775407.575 12171626.97 12740795.63 12175269.35 15711707.17 23758450.69 27274036.67 27753232.98 17674761.54 19123109.38 9086052.769 10094569.13 13657286.22 6394981.667 6220132.229 9307796.983 Palmitelaidic acid|(E)-Hexadec-9-enoic acid|9-Trans-Palmitelaidic acid 10340003.7 11673248.96 11308423.33 12765214.4 12167424.71 12430554.47 12621206.79 12778554.87 12620477.63 10490061.69 14895266.14 11769572.21 15495713.64 13254712.99 8763635.939 15058944.16 5997595.7 11876613.59 13159685.69 7835997.753 11612406.87 9-Hexadecenoic acid, (9Z)-|palmitoleic acid|cis-9-Hexadecenoic acid|Palmitoleic acid 20007938.14 11607508.59 26493747.26 24333456.47 35517197.27 38642675.74 23568560.04 23672334.33 23569404.89 16111316.26 26179828.5 30239410.94 29863417.65 23181854.1 14070612.05 14250645.29 18516020.61 25745484.08 21258460.18 15377856.78 22765317.48 sn-Glycero-3-phosphocholine|sn-Glycero-3-phosphocholine 1:1 cadmium chloride adduct 69654055.32 66614768.17 91084832.75 94720595.46 39060384.8 88502666.82 137276910.4 135778231 135776619.2 73851886.36 53357343.04 83776358.14 88445700.4 76064826.06 75851582.48 96537686.71 63883105.95 97630752.72 96471501.84 57400261.19 626691887.1 L-Hexanoylcarnitine|Caproylcarnitine|C6Hexanoyl-L-Carnitine|Hexanoyl-L-Carnitine|Hexanoylcarnitine|Hexanoyl-carnitine; AIF; CE0; CorrDec|Hexanoyl-carnitine; AIF; CE10; CorrDec|Hexanoyl-carnitine; AIF; CE30; CorrDec|Hexanoyl-carnitine; AIF; CE0; MS2Dec|Hexanoyl-carnitine; AIF; CE10; MS2Dec|Hexanoyl-carnitine; AIF; CE30; MS2Dec 20702800.85 39603069.11 35296080.67 46459830.04 94494085.3 124662266.1 68205139.44 68142300.85 67739976.02 45134053.92 158559795.1 138717731.4 53299122.03 63995960.55 62862734.42 56381434.51 40431541.58 82798302.12 35418372.46 37535396.34 65481273.87 Pirimicarb 25694713.83 24617535.41 35687003.43 36637478.75 38949010.14 39788662.3 22786867.99 37349789.15 37295579.05 24904218.05 33908460.89 39745904.5 41369788.25 36543442.77 44216902.64 22207920.97 19338140.12 46454159.77 37699596.45 44226247.89 42349468.9 Pesticide3_Pirimicarb_C11H18N4O2_2-(Dimethylamino)-5,6-dimethyl-4-pyrimidinyl dimethylcarbamate 140571868.4 138199847.2 156923295.9 128274360.8 133067363.9 161945930.2 133613157.6 133658608.3 131695602.4 165187420.4 261230969.4 114456925.5 122994106.1 112822678.2 180773572.5 135022811.5 123321524.4 107429606.7 97009034.76 48153097.9 106208619.9 Succinylcarnitine 20572470.3 19015045.52 13180915.48 19174778.85 492399.8116 698501.9427 17570287.44 17590174.55 17687572.03 23521764.1 40189001.29 18144973.9 21894770.44 13496134.18 24321016.08 15770945.81 19188867.72 17213815.09 11212629.52 14131136.57 15388626.91 3-Hydroxyisovalerylcarnitine 41790356.23 41517574.34 61866839.46 55777032.29 57830421.79 45263414.21 55410373.05 57706887.8 57689508.98 46517938.2 94580122.49 72618472.24 70070746.94 77128572.4 78268451.14 51464397.59 50788336.71 62926957.54 56049109.39 32836446.71 64425803.14 Octadeca-9,11-dienoic acid|Conjugated linoleic acid (9E,11E) 2000247.682 4317565.019 20441114.82 10330044.63 10416855.55 6888795.765 10192293.77 9667515.092 9667960.209 2565858.505 2344303.259 3639888.766 2803941.866 2319530.806 8879891.518 4522048.244 15767953.7 24720359.77 9681397.357 28887176.13 3574709.884 thymidine 4886351.277 7699903.992 3466913.794 5663242.836 6518011.869 5186919.085 4681884.616 4205125.309 4214827.871 5173412.25 4378353.625 3655988.027 3735084.689 4164060.928 3599924.435 5746750.18 5318776.952 5402683.506 1355082.738 2536084.167 2782590.794 Anisomycin 4500685.629 5537859.996 1504700.86 3119461.483 402570.5856 131110.8873 5057116.192 5055270.015 5211051.272 7705857.873 22636714.89 8972964.271 11467570.13 3049330.343 5709384.686 1806784.284 4071991.342 2588059.628 901661.5531 3175129.277 4183362.249 Adenosine 5799366.236 3537518.251 4710810.134 3218125.423 3457534.471 3371529.533 2734445.207 2446291.687 2738319.615 3085953.077 3749764.586 2199450.032 3759332.67 845011.1821 3769326.643 2691111.829 5352722.836 3278527.577 5365213.482 2385954.508 2775307.817 Delmopinol 236627612 234794884.4 366552137.8 317601174.4 290135407.8 270007315.8 281716982.9 279114093.1 279085817.2 237393107.4 215621530.1 228471771.9 248143954.1 184618953.2 296392097.5 267011169.3 304461544.8 274504338.3 220954257.6 327847480.5 292161985.8 5C-aglycone 485874.0091 2779774.329 205206.509 1063541.766 6869241.004 2465547.358 2026631.851 1534902.133 1484520.388 956717.0434 4419498.645 367110.7677 3807538.154 100115.6495 433938.5781 1719290.743 4701266.372 1755086.114 43573.83557 2426416.564 170252.2049 3-Hydroxyhexanoylcarnitine 1341567.454 4692089.241 4675230.801 6866492.864 9963286.444 13890482.18 7051788.378 7362062.379 7192945.7 1291813.33 2594006.72 12575050.8 7261532.656 8436958.63 10488141.07 6096827.041 6184614.615 14413753.99 4661185.653 5370925.687 7106692.892 9(S)-HOTrE|(9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid|9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid|Eicosanoids_9-HOTrE_|9-HOTrE 8889290.291 8736078.909 10164461.64 12285095.21 8716194.758 14603427.99 10022056.17 10464024.6 10276833.9 8799674.578 21053076.21 22414482.98 16557633.51 7266680.418 3810348.677 9791288.615 6504305.701 6266524.405 9297734.489 3031365.685 11419562.22 9,12-Octadecadiynoic Acid 3168480.949 2361699.534 5769200.468 5034185.469 1325047.799 2798524.305 4084466.253 4189141.543 4181303.461 1866077.941 4223390.999 3479190.881 3003934.759 1678871.129 1653138.643 335631.7642 1907312.324 2519998.778 7321234.043 952749.2273 6725783.166 Mono-ethylhexylphthalate|Phthalic acid Mono-2-ethylhexyl Ester|Monoethylhexyl phthalic acid|Mono-2-ethylhexyl phthalate|MEHP|phthalic acid mono-2-ethylhexylester 28202530.71 27165056.76 30679256.49 29205040.93 27875247.86 29901761.85 26086392.59 26082100.27 26965114.25 25956493.5 26622487.95 29377243.71 30948540.46 29066171.15 30456655.72 47276489.51 196428.718 28879400.09 31874335.62 27916094.43 29782744.87 12,13-EpOME|12(13)-Epoxy-9Z-octadecenoic acid|12(13)-EpOME-[d4] 6660502.768 6248021.654 63105651.3 65115127.53 66309231.66 65897014.01 37715325.33 38435485.5 37716162.87 8088692.505 6809295.088 20174202 19112498.49 18061255.62 17600786.23 48250552 19421077.93 18128489.14 149593264.2 18408897.97 59206176.71 Fructosylvaline 67162895.97 64728312.1 32867581.94 77701180.48 129708374.3 26608164.13 61391284.52 61127501.29 61127734.35 141795882.8 223188363 57194539.41 68825699.55 34427309.83 146154573.5 106496743.2 135080873.1 67317871.72 11181134.5 85601067.22 386549654.7 9Z,12E-octadecadienoic acid 2961826.964 4335639.417 16580417.57 11960591.84 27220427.71 11418324.24 8681994.608 8678881.548 9121231.551 3681063.278 3494797.672 4450968.387 5864628.797 3590882.334 10691517.29 6441269.377 8088252.986 24749178.23 11544768.53 12165874.03 13128894.54 8,12-octadecadienoic acid 16910370 19006406.02 23973281.03 20882400 25454659.38 28746365.46 22035500.11 23373033.92 23366106.52 11298280.77 17116790.14 19557132.54 36955251.45 10116463.19 6553776.994 15134394.3 18044611.16 24602566.88 22181708.44 8118317.602 21429983.55 Oleamide 13695877.24 6306224.991 70889938.58 25029929.73 43325862.97 9357768.383 26604177.4 27035974.34 26493671.14 38801117.09 9341280.532 7537300.456 9449357.125 7428485.21 25569271.21 37162946.42 11747278.14 26718137.19 16176915.47 19999778.35 10608851.66 (2S,3R)-2-Amino-4-octadecene-3-ol 16166987.15 15866136.06 37807185.97 25597685.21 25793226.62 13814104.31 30721589.95 31309351.99 26033387.61 20825323.61 12950320.81 12425428.7 16018667.28 10912632.51 20639260.87 22183227.95 27833181.96 30335700.76 24511705.57 27579717.59 18052374.94 Spisulosine 27413364.05 20076622.42 153108120 84872607.73 89327980.55 33727160.82 57599276.26 55263690.41 55258987.18 33966959.98 16517496.55 20080806.04 29283299.53 11519264.35 78459049.16 26562059.85 59872007.83 114521142.6 116083314.6 105700488.9 34712848.46 Octanoylcarnitine|C8Octanoyl-L-Carnitine|Octanoyl-L-Carnitine|L-Octanoylcarnitine|Octanoyl-carnitine; AIF; CE10; CorrDec|Octanoyl-carnitine; AIF; CE30; CorrDec|Octanoyl-carnitine; AIF; CE0; MS2Dec|Octanoyl-carnitine; AIF; CE10; MS2Dec|Octanoyl-carnitine; AIF; CE30; MS2Dec 3524026.468 6615206.019 9953425.005 11405833.77 30202528.58 29241400.39 13078422.82 13313224.62 13091092.77 5424996.789 6070643.742 18167935.53 5647611.253 12310878.65 6657030.035 12376944.96 6243614.084 18463292.46 7666539.587 13073269.73 11462542.45 3-Methylglutarylcarnitine|O-3-methylglutarylcarnitine 2724880.87 4261395.43 7080633.269 13813705.3 86732123.68 54516089.98 12475141.69 15471022.77 15477130.75 3516333.835 4793424.09 12570350.71 6643997.051 28556146.52 26611610.36 6514007.92 8080404.409 17048351.5 7135312.861 5508875.518 7947697.397 Catechin|(±)-Catechin|(+)-catechin|Epicatechin|Cianidanol|(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Catechin(+)|Catechin |D-(+)-Catechin|(+)-Catechin hydrate|trans-Resveratrol|(+)Catechin 3865358.694 1002517.809 7817974.947 7924532.66 9188018.937 7488915.55 1548302.717 6180264.211 6179511.287 235694.6649 5136996.041 5742591.35 8069388.024 8803078.125 6432800.351 1384556.456 13947540.84 6815378.153 19342923.78 5873786.232 6184866.263 13-HOTrE 4959874.306 964969.7904 27608176.47 21336027.75 44677948.01 21029160.34 14263833.65 15126101.5 15133186.78 990947.4228 1270525.122 862042.2112 2334528.91 1860424.782 2375025.987 16868000.02 831080.0935 12008250.54 87005652.48 2696355.438 19989783.17 Lidofenin 36808310.53 41649363.33 42494573.55 45702627.55 48394328.38 53942411.68 42255018.32 42783174.31 42781292.16 48918106 74685385.21 46623082.19 41247331.81 32937130.63 46623124.9 32582625.9 31768587.16 32177958.83 30625251.02 27878669.06 41395853.34 A-12(13)-EpODE 18300133.23 11438608.51 10040635.32 13620951.46 10312228.16 10771482.76 4400552.507 9355823.049 9345249.161 10523080.82 21513520.02 26155869.48 21073894.58 9066117.73 5640565.033 18310359.47 9669897.414 12979974.81 10172762.82 4687207.491 16780268.22 13-OxoODE|13-Keto-9Z,11E-octadecadienoic acid|Eicosanoids_13-oxoODE_ 5197010.305 2077588.34 45918166.13 51534449.71 37772038.4 27408992.9 33045408.13 34749869.31 34765554.12 5757297.359 621976.9786 3695720.125 2133278.807 735945.0923 0 20951921.94 3988569.643 18553812.46 140714507.1 0 41110573.03 9(10)-EpODE 7129750.146 5115421.294 41368005.66 22943078.19 47768780.54 33894095.46 18284108.03 20663842 20742008.51 7010511.529 716999.1353 602951.2955 5126852.587 566821.8724 4551994.449 20826441.91 6168440.176 20667434.76 99082164.41 115674.3123 23721505.97 9(S)-HOTrE 2314410.769 1419866.224 11603355.79 8936456.824 7612782.713 6084672.802 5575093.982 5857218.472 5854957.345 2732013.121 1451959.377 1316760.02 1432596.179 145590.7778 2089960.403 6149610.357 1802403.699 3942175.24 26747966.38 1373834.632 8904356.922 Phloretin 4629418.688 4566560.979 4893929.727 8156549.781 5552483.281 4551232.328 8955376.403 8878824.445 8967712.523 4421472.959 4810792.69 5856052.16 4999934.923 3884585.805 4021229.898 4862385.377 611666.8133 6352207.008 7599247.772 3634245.5 37385484.09 (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol|NCGC00263645-02_C11H15N5O3S_5'-Methylthioadenosine|5'-Methylthioadenosine|MeSAdo|Methylthioadenosine|Adenosine + C2H5S|Vitamin L2|5'-Deoxy-5'-Methylthioadenosine 6831815.021 5827293.347 6622705.256 3000620.854 25217982.39 3078708.431 6193930.825 6251179.874 6194778.677 6701576.81 6763000.139 5492031.294 2264762.819 7587233.937 12838921.7 8824645.37 3968785.876 5642785.67 8931238.022 2569363.002 9568498.654 Sphingosine 13279834.48 9813617.42 56310487.37 40378280.38 27242187.33 9573985.838 24900156.15 24650913.84 24648048.24 9900900.572 4237740.524 13045866.24 11048118.75 6580909.269 29324017.08 10913628.56 17077125.99 40858177.62 27500636.49 36269640.78 58151738.79 D-Erythro-dihydrosphingosine|Sphinganine|D-erythro-Dihydrosphingosine764-22-7|D-erythro-Sphinganine|Dihydrosphingosine|DErySphinganine|D-erythro-Dihydrosphingosine764-22-7 M+H|Sphinganine (d18:0) 963298324.3 829269209.5 4015212895 2619675166 2426643399 1077794085 1778554499 1793974816 1778530341 1136206039 695500109.9 772015909.6 1081172978 449366032.2 2417521436 1004333266 1767426387 2942710040 2644360237 3003241290 1344362558 8-HETE 33295115.03 43979592.61 103040351.7 370292523.9 288949901.2 148750239.2 110134168.8 111094300.4 111102945.3 46083247.15 45295366.42 146766437.4 43661054.48 33632855.02 80371111.57 102415534.4 112968771.9 132742413.6 42331452.88 43267260.39 233897329.7 Cis-8,11,14,17-Eicosatetraenoic acid|.omega.-3 Arachidonic acid|FA 20:4 4929374.222 7626308.168 39166842.53 22011771.36 39968437.14 20607553.14 20243387.04 20803186.86 20250145.81 8611902.585 6615645.107 8231265.897 11059834.66 8728170.294 27393464.58 8675204.081 23418149.04 62518438.16 11326867.78 28252619.18 63813116.33 Fructoselysine 1449924.856 680530.0835 2121580.599 885980.8073 625377.9842 766539.0216 955349.4707 820405.6788 816170.8485 1235486.232 796192.2422 1850877.163 633707.3357 1491223.527 750434.5056 1259737.913 1277375.669 510000.2832 820648.9991 898570.3686 864202.1127 trans-EKODE-(E)-Ib 3624047.978 1632212.729 23746537.76 16506998.01 19941847.92 16833300.02 12588314.66 12739469.58 12586264.92 4147870.822 1253119.78 2877567.702 2411961.769 2628475.262 660710.7672 13645706.96 3887020.601 9333957.911 69894551.94 1352691.35 16499713.4 MG(0:0/16:0/0:0)|2-monopalmitin|2-Palmitoylglycerol 4692905.307 5575360.3 29823593.48 17176481.04 19777803.36 7437825.114 9088125.848 9373658.861 9178679.213 5979192.845 3462084.519 5118985.859 7760194.46 4279283.879 15723251 6121134.063 6327229.712 11418389.82 11530828.02 14276079.59 4761922.16 2,3-dihydroxypropyl hexadecanoate 7305160.874 8679198.946 40789974.59 25233385.89 28997063.76 9102484.402 13333170.57 13764473.92 13768787.03 15229951.19 3982287.073 14452203.52 10074594.69 7376107.684 20373873.18 11452695.33 8670796.456 18201852.32 22115790.06 41727088.24 8803756.604 9-Decenoylcarnitine 5692970.524 10205987.02 11827766.5 14871050.94 27972105.71 32124752.42 16078623.24 16272883.93 16168965.64 7425447.026 10351807.68 22696456.96 15815353.64 16224854.56 18348006.07 16365975.44 13835523.23 28238020.7 9124903.237 15843621.1 12558784.71 Di-deacetyl adrogolide 156897701.1 128611043.2 91825032.33 173115358.9 288162906.4 121577691.4 172661673.8 139914720.5 172999649.3 228005311.4 367993090.9 160733685.9 163113551.5 121529643.2 217067227.8 157480019.7 224192247 148980786.3 25372909.13 141042681.5 121153575.9 Decanoylcarnitine|Decanoyl-L-carnitine|C10Decanoyl-L-Carnitine|O-decanoylcarnitine|Decanoyl-carnitine; AIF; CE0; CorrDec|Decanoyl-carnitine; AIF; CE10; CorrDec|Decanoyl-carnitine; AIF; CE30; CorrDec|Decanoyl-carnitine; AIF; CE0; MS2Dec|Decanoyl-carnitine; AIF; CE10; MS2Dec|Decanoyl-carnitine; AIF; CE30; MS2Dec 4703902.321 8139181.396 10961150.2 11743462.65 25116930.22 30952036.93 13654362.03 13655878.6 14069080.98 6221565.909 9457639.133 22574109.92 10022336.11 16526959.59 11585204.66 13669816.7 9757484.185 23197079.07 9072759.545 8214845.786 12798529.23 5,8,11,14-Eicosatetraynoic acid 3396193.648 1453144.814 2642227.074 2426951.467 553875.741 874509.1233 2798214.23 2951024.194 2797958.928 1752366.501 12930526.99 4655762.648 12327990.27 567608.6087 1935971.227 1600207.482 1785656.917 122902.3344 3419245.912 1670037.287 2000172.769 Bilineal 10103031.44 27653489.14 1385444.981 12178482.8 8821719.622 10656951.36 9619856.455 8835880.493 8699526.75 9778353.234 27162434.86 3338592.751 11518143.31 2308885.401 7980356.517 13531491.44 11380523.67 8241775.136 1868136.014 7191015.974 1848718.734 Arachidonic acid 2895975.915 4626078.942 15211442.14 43602574.09 31367359.62 20862967.49 13970885.66 14128828.4 14127833.91 5254533.812 4370429.966 7751353.909 4653065.674 4970653.11 8166397.668 12578657.83 9298598.439 19263158.79 7262620.408 5734250.186 44609317.2 Coproporphyrin III 1312672082 1649858815 1098104224 1797559455 2149218398 1492961053 1723366166 1751400588 1723609153 1860200602 3209537051 1765625912 2198331737 1311414085 2281696698 1211080699 1708245543 1561876056 907498246.5 1903382906 1708558435 N-(6-Methoxy-8-quinolyl)-4-toluenesulfonamide 24387318.42 17940526.55 27455502.95 13224590.17 3159239.594 14250419.58 18513314.74 18516652.97 17325751.34 23427880.24 10516517.49 23168708.58 14046489.85 30972959.34 20708383.2 18916017.84 5137812.202 9604232.779 17554097.83 7485068.555 23490725.11 5,8,11-Eicosatrienoic acid|5(Z),8(Z),11(Z)-Eicosatrienoic Acid|cis-5,8,11-Eicosatrienoic acid 4983689.001 8960356.93 38236983.54 31180548.1 50937455.19 31606861.17 24096833.95 24935711.11 24111909.05 7216433.709 6701076.621 10834552.88 17604115.75 14359780.85 38201221.06 12030185.59 32691876.78 100236746.5 11517954.16 44848975.99 70739826.9 MG(16:0/0:0/0:0) 7523998.89 7944989.497 40894908.05 25704194.61 27691532.87 9975149.872 12309421.09 12539142.27 12309844.49 8066301.184 4363248.863 6085248.504 10686226.03 6108057.869 22178635.41 9024209.826 9453314.478 17540528.11 17404846.37 19783597.74 6599707.666 MG(16:0/0:0/0:0)|1-Hexadecanoyl-sn-glycerol|2,3-dihydroxypropyl palmitate 10530976.97 13823682.17 119992463.9 38032837.44 44944537.73 16678152.66 21176650.03 21784561.42 21773366.5 23843894.39 5874768.873 11879744.05 15657036.19 10325046.81 32697172.71 12236862.72 13837167 28012112.07 34622223.7 64321626.56 11473206.37 Retinoic acid|all-trans-Retinoic acid|Tretinoin|Tretinoin (Aberela) 384929.9385 4376119.644 2078426.267 9329641.618 6579233.248 19523982.75 6404797.549 6634172.105 6634377.11 1171883.12 6552300.222 8830284.56 8603595.496 3993137.876 10209041.24 4042669.057 4385496.867 7637346.317 3593162.885 4484157.615 14251474.73 (2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate 5573431.239 12040913.75 5319349.5 19343234.78 17188231.2 10957154.24 15930836.72 17328713.65 17326187.21 12751918.44 24296820.99 15449637.51 26695875.42 13690605.79 20908673.8 12233267.83 22287666.68 21794289.66 8534533.938 40773063.67 16665260.35 N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine|e-64c 39768000.3 45341665.03 21370762.56 40155197.01 22564389.29 16933527.93 35076898.32 35067618.93 34591492.76 46573698.41 56305345.52 35029459.65 48311777.81 25622231.79 41450367.27 33631519.58 38931313.69 35010993.5 18120549.03 29244894.67 25409876.97 2,8-Dihydroxyquinoline-beta-D-glucuronide 82638.78239 40154.58944 66847.09259 1174975.206 64531.6319 53392.08561 249898.454 117819.936 105601.2357 996964.8113 842267.6391 38159.53275 2577413.647 1720805.209 66610.24435 83235.37404 68192.10394 55204.05139 66250.15009 32619.51076 60074.72464 trans-2-Dodecenoylcarnitine 3285994.881 5999057.884 5330105.633 6955008.553 12683845.79 22629367.58 8405639.392 8408552.276 8781718.476 3537713.341 5569872.642 15567793.17 7738084.511 8528308.426 8582408.774 10730874.54 6640706.366 20617000.18 6214691.829 6827707.42 8127661.581 Melibiose 2906410.544 6759687.797 4920442.117 7343531.387 5325123.182 7466073.467 5352785.486 5126885.78 5050188.044 4759147.318 4530637.356 2117431.3 4515197.804 1085184.679 2708170.38 9765722.2 3851140.796 5204767.046 4235206.761 1789800.059 1582609.574 Cardenolide 16423081.38 8598995.912 3177890.463 7074795.346 3492027.476 2112255.27 9703435.914 9335582.501 8879569.87 33758996.29 17445676.62 15975689.84 23038335.19 7303175.039 13530350.2 8399160.037 3822194.524 1950916.807 2155862.136 35357672.69 1864064.678 Lauroylcarnitine 4748861.041 9610522.634 13293780.11 16991601.35 24603281.58 45602006.64 15833638.32 15834106.17 15538858.21 6670052.282 9333366.95 23064948.35 12076998.45 15219558.63 15390047.34 14116208.55 12737699.85 30850333.89 10939148.42 10224765.28 13969498.6 Corticosterone 151706.5734 3210495.84 334339.0007 6632728.053 760978.7584 15798482.78 4652696.818 4937518.209 4660363.493 151235.2456 2644176.815 2674581.372 2999981.775 2009781.815 9070412.047 1034710.404 2667253.456 5768255.647 1821648.271 7424332.257 10991516.4 Corticosterone|50-22-6|4-Pregnene-11 Corticosteron 970452.9922 21168848.88 1803287.302 37149590.46 5167175.958 67156265.82 21458946.01 21487587.74 22157529.05 14464414.66 17259831.88 12094319.76 13366146.19 15127011.22 46847196.4 6718238.382 16796381.98 27385122.69 3938039.095 35185865.98 52591081.82 2'-Deoxyguanosine 5'-Monophosphate 201481103.1 177798394.7 271724761 373210660.3 229840927.9 164054110.2 208984106.3 210147385.9 208983112.5 190707563.6 154318710.5 249533801.5 87755117.65 94405924.66 210641543.7 241310752.1 225427277.8 186620084.7 180705074.2 145269228.1 302493350.7 alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 28066400.88 25751609.4 50141617.25 57187350.84 57371072.33 54915186.27 24736950.28 56297054.19 54742005.33 24272179.13 22045219.4 57691220.57 58911564.21 51915094.37 56325825.68 22634235.34 55759049.17 59155467.91 52195821.44 55359152.2 57305806.36 Befloxatone 50127048.83 67720354.37 25994251.37 53007071.3 64025118.16 46317859.06 56135700.91 51452058.2 51454019.83 76061344.22 143219989.1 47185146.72 61662511.72 41233822.98 73713569.47 42868643.43 53077871.94 44661518.11 12041628.52 52153354.01 49429539.08 Bufadienolide 17056886.26 3972885.1 39594481.5 18175570.36 125858523.7 81369358.46 37267307.28 37257834.98 36127979.89 5790343.387 55457110 81882270.09 62983939.33 8120333.787 8744545.41 29135126.04 40224454.7 7496317.288 37292807.37 27810532.54 23040664.83 Cholic acid 18529820.23 5368766.491 23600627.26 14385592.85 50596320.51 26044095.82 19614277.12 19918708.81 19923361 6992324.066 28366786.55 25274108 45576665.79 6861964.565 5912795.675 22287772.01 33292535.38 8329004.933 20895804.5 23272060.48 11950482.01 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 10923857.14 1971256.439 13226098.11 7007502.547 34505917.73 14722211.73 11558197.97 11743712.98 11902104.6 2281555.446 20913196.93 15360194.87 26534515.6 2931607.036 2832845.511 13701483.31 16097403.57 2726222.49 14645198.01 13977239.41 4708209.433 MG(18:2(9Z,12Z)/0:0/0:0)[rac]|MG(18:2(9Z,12Z)/0:0/0:0) 3898050.143 7150621.462 39953932.21 31541966.15 19334037.11 8426330.271 13824699.44 13929738.31 13836607.45 5201110.063 4007307.714 6203326.248 4118261.94 4313638.04 15432696.41 8669339.692 20283848.92 48101664.97 30848185.54 51513588.83 6949103.31 Arachidoyl Ethanolamide|NAE 20:0 143224666.5 109949033.7 560052998.1 364860386 360643539.4 154004732.1 264876858.8 264871490.7 268019520.1 169145499.7 97786267.42 105427712.3 141574277.9 71549156 326185455.5 166364656.7 241737440.7 405190373.3 455857569.4 433146771.7 180639113.9 Deoxycholate 23473026.17 17467162.69 33241641.17 46226089.44 174963171.5 90091320.91 40903034.24 41931826.65 40920901.47 12983468.75 33999182.45 43360279.65 86220455.71 12569950.3 288696.0932 43370644.42 67315678.82 21955329.64 33206039.47 118850212.3 26062872.9 Chenodeoxycholic Acid 4275156.391 4137393.122 5354078.081 5040222.611 20127409.21 6376756.842 5097769.265 5885860.739 5885259.793 3865430.211 6112962.957 6230180.947 12166995.45 2492455.697 2839048.156 6264479.344 8210835.073 3805463.154 15465861.3 15236793.74 1230027.462 Monoolein 17550184.94 16065300.49 39205266.46 13629355.08 7384291.181 2574711.36 17692086.68 19673038.19 14054322.41 15851900.28 14481523.13 12525380.73 10661071.52 5505966.041 16096563.25 30365649.93 11700104.91 21625823.73 17345057.65 22764606.98 3906518.61 Monoolein|1-Oleoyl-Rac-Glycerol|1-Monoolein|Monooleoylglycerol|MAG 13136287.28 12748029.64 19379348.91 9238957.814 6929588.302 2499964.502 10455038.15 10532901.26 5783674.896 10719966.81 12042204.21 9331845.509 8650573.568 3912450.528 5266046.083 16769077 14567380.84 38882654.88 9864794.364 17372978.63 3222975.609 MG(18:0/0:0/0:0)|2,3-dihydroxypropyl stearate 2839123.275 2739652.022 13668116.09 9441505.889 8364510.73 1594588.746 4690032.316 4319228.996 4315168.401 2462220.986 1454990.103 713473.8843 2657187.791 1960255.822 6865426.428 3104789.574 2241079.27 5085560.405 8225521.423 6457305.144 607490.7605 11-Epicortisol|Cobadex|Hydrocortisone| M+H 4508544.479 2601911.488 322073.9556 10028830.94 1422841.883 11377663.49 4079617.175 4267670.479 4266115.98 223084.4918 3048392.359 3565121.073 2345880.335 2365227.976 6363755.861 1042628.097 3083505.591 6170957.818 391540.3592 12041943.28 8750916.486 Palatinose 9099928.419 6884938.519 3199431.299 4155810.375 6048782.802 3381182.323 5721385.109 5869986.709 4133984.862 6933562.838 78251.47896 5325962.911 3591766.699 3707547.157 482524.1017 6870039.922 8840881.012 4126496.398 873892.5656 5375814.091 5708414.933 Lactose 10396515.58 13365498.77 5237924.857 6973944.576 28767368.5 4095490.642 10204509.05 11478367.25 7679491.1 10826712.53 46413077.21 6965702.26 6711074.766 4953690.452 651070.8099 11713656.1 5502559.537 823526.8834 1060730.389 18200616.74 7123458.488 Cellobiose 11848408.32 8239555.796 3071451.743 5056302.869 5677098.014 5223253.352 8553832.845 5960075.314 5912634.938 9412596.616 9291321.078 5815332.545 6450159.968 6516401.484 5772732.739 25398199.74 1837304.905 5914022.85 2943281.555 6791344.814 6275132.127 isomaltulose 31437062.8 30762121.22 25720193.74 24180536.48 15065024.81 29131895.04 27619687.58 25538547.23 25516212.58 55168599.85 48096208.72 21962559.44 26312652.26 32133569.68 24273530.62 25443952.21 24705123.29 20722179.67 41629474.48 21601174.05 23740538.44 Polymaltose 7374844.076 10245988.71 4089826.213 3870531.686 3122719.711 3704858.824 5307039.404 3733162.021 3889575.94 5871324.818 11049430.07 2400592.163 3950977.41 3528101.82 4169397.684 16628825.34 2422813.701 3944180.751 4001506.869 3757377.433 3916958.497 D-(+)-Cellobiose 4353406.556 4328814.38 2933330.011 3072235.9 3194382.502 3174507.248 5031557.786 3206102.298 3197072.087 3172391.778 4492360.201 3659781.584 3229940.775 2920027.128 3176535.014 5833057.431 3003852.72 2901922.174 2889212.446 2890557.058 3156110.292 Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 13049936.59 26842325.87 9236710.354 34916185.97 27573751.57 13291059.44 22983390.13 23388035.7 23129856.91 30469287.33 68653200.2 25196400.75 34306462.75 11560784.76 36069241.56 13447300.45 28983503.91 29963340.26 4442036.755 22361422.29 23707568.42 7alpha-Hydroxycholesterol|7-alpha-hydroxy cholesterol|5-Cholesten-3-beta-7-alpha-diol 1126698.144 227690.2897 17002090.44 10804283.34 10025625.29 2219971.501 6036422.105 5884163.293 5880787.896 946778.7573 413239.2952 790646.0043 427268.8516 1296545.235 1742937.299 2367052.787 1288567.146 8560691.292 33427734.04 3087680.196 1402767.184 3, 5-Tetradecadiencarnitine 3962624.115 9563035.537 9942308.154 14423623.98 21036625.72 33362737.49 12205149.01 12375927.82 12206032.47 4985764.336 7245309.811 15880140.13 9256786.425 11837312.86 14901178.43 12164430.2 12052355.55 26018828.07 6486781.564 10129808.74 13581092.68 Cholesterol 232216916.6 131989561.2 205978526.6 249263695.4 293859688.8 129121985 193658862.1 78182923.57 157841428.1 287389574.7 195343339.7 77928412.09 325326031.7 475224338.3 629275604.7 152600343.1 421623126.3 483656799.4 101364467.4 222989642.1 73136848.01 Cholestan-3-One|Cholestan-3-one, (5.alpha.)-|coprostan-3-one 124796659.3 76122028.54 201621648.2 373381283.3 93278588.04 254539248.2 200755131.1 107756227.9 205872643.4 316885747.6 99453872.38 167505329.7 268806197.4 213329482.3 527765597 124222980.1 109014963.4 254039802.4 255004531.1 499760366.9 153318565.7 cis-5-Tetradecenoylcarnitine 9854344.379 23063447.09 33963912.84 40883843.56 61824604.58 100923951.3 38659763.83 37959115.97 38662733.56 13463635.75 18038737 50117616.67 30826488.8 36417570.36 43720275.23 33795394.93 35750385.26 101927326.9 31896226.36 30790311.35 28750568.05 C14Tetradecanoyl-L-Carnitine|Tetradecanoyl-L-Carnitine|Myristoyl-carnitine; AIF; CE0; CorrDec|Myristoyl-carnitine; AIF; CE10; CorrDec|Myristoyl-carnitine; AIF; CE30; CorrDec|Myristoyl-carnitine; AIF; CE0; MS2Dec|Myristoyl-carnitine; AIF; CE10; MS2Dec|Myristoyl-carnitine; AIF; CE30; MS2Dec|Myristoyl-carnitine; LC-tDDA; CE10|Myristoyl-carnitine; LC-tDDA; CE20|Myristoyl-carnitine; LC-tDDA; CE30|Myristoyl-carnitine; LC-tDDA; CE40 3908381.555 11076560.31 23416905.43 30427988.22 39339787.63 49381592.23 22399343.94 22082044.23 22400055.39 5783412.925 8207748.821 21276064.61 19040138.36 13588447.01 34451589.04 13615706.48 21685267.75 71849307.86 20320330.98 25692652.68 13626903.13 (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 1470262.692 177947.4366 1931219.727 1747032.269 323499.7757 3787906.019 2252580.017 2312090.234 2312057.369 313049.3701 1936911.809 2023324.536 6446308.722 331173.067 411550.8668 2635728.917 4439483.177 580150.8731 2094490.178 2965662.925 1221234.331 Cervonoyl ethanolamide 31812247.35 6305919.032 78414804.22 32542066.18 227732032 147501661.7 68591348.94 68577708.59 63958073.39 10800168.62 101808612 145530868.2 116988427.9 14816876.68 15841270.15 51284105.21 75999466.85 13977013.01 68682076.24 50829106.71 35497799.61 (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 50080049.57 13662901.77 69311738.88 37192535.57 140778766.6 73844488.08 53939327.92 55098356.03 55108295 17958307.92 81046539.51 74190638.75 124868272.8 18379821.04 16022809.77 52766840.18 91805590.26 21697553.19 54467955.25 71464828.36 32705559.67 (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 37726388.14 7655116.339 40230165 23820325.75 89126732.42 31141952.84 35296212.85 37276773.44 37289725.12 9118250.847 69581971.77 51284337.04 85502535.54 9526980.841 10388355.14 40280748.39 54016617.43 9237532.835 50118505.63 46963432.58 15069701.73 Vincamine 677071.7914 1801038.2 11537470.58 10255623.82 9398815.541 8889476.476 1618939.285 10422362.15 9805929.853 1411470.909 2430125.117 11814186.01 11633194.72 8308442.399 12276897.35 2018786.096 12389584.64 12256708.64 8839577.318 9307517.299 9818958.802 Sphingosine-1-phosphate 24990556.08 22084781.16 88852037.89 76415425.25 54231275.96 21789619.02 39363242.69 40544165.01 40573042.19 23995996.23 26467621.16 29064646.35 37448902.97 23031350.09 69846066.75 25235150.2 40059828.6 71088992.22 45853028.2 50068314 26857122.39 Netoglitazone 10936607.08 19801212.83 9451272.888 29417092.86 14920547.87 11368758.85 17943170.48 18210975.06 18208294.57 21745987.68 39372383.93 18380022.51 26112860.01 10478091.08 28998823.75 11349793.49 16994705.15 18692156.68 10148149.6 16652438.65 17447890.76 Sphinganine-phosphate|Sphinganine 1-phosphate 6084135.217 8396703.778 32842274.28 30830971.56 28449167.57 7287722.089 13899667.5 14221413.6 14062455.44 6895878.576 9397753.814 12699048.18 14856411.2 7205801.632 28929399.53 7613995.932 14293334.45 25964977.5 16248120.02 16055743.82 5560601.228 Desmosterol 1434516.256 919957.6292 10191629.16 6886970.173 5968658.081 2473659.892 5105587.238 5022164.39 5022644.844 962922.2466 1147236.03 346960.3226 385750.9727 161800.5733 984130.7823 2604415.498 1183131.926 3008733.41 21817165.37 1742095.372 758363.3937 Cholate 47559503.33 11958483.23 54705586.57 30317335.75 108540279.2 55037136.88 46501000.26 47916259.7 47957041.98 13628778.85 91771939.67 68880593.78 110358777.8 15360224.46 16505976.75 44022552.43 72877919.97 14123169.43 68808662.05 61283365.23 21394718.39 Bile acid|cholic acid|Cholic acid|3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid sodium salt|(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid|Sodium Cholate Hydrate 13872323.98 7089038.447 18691577.9 12016568.43 32379470.38 16739882.03 17326094.8 17955706.99 17335070.83 7530233.942 27540885.71 28103163.45 32703745 8199210.152 253358.5425 17665564.25 21592828.52 8149535.482 22113903.77 19476116.41 10686087.64 Dioctyl phthalate 10884036.31 5542166.707 11945836.01 9005490.707 23121880.98 14361998.38 10928731.33 10930086.97 11086256.29 6339304.738 14235434.02 12757571.61 18891925.9 5931670.65 5563548.472 10710449.22 15968459.67 6468338.836 11144111.81 12736965.8 8214421.201 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 18823393.67 23996012.96 18180124.68 23536592.87 26206493.01 23168014.69 24947029.49 25107098.09 25107700.76 20781162.88 23568196.55 22561749.48 25630179.09 21398214.41 25967416.76 21676086.11 25753372.38 25516337.32 22106988.04 27520800.48 23919353.01 MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0) 1154905.228 2778295.048 5083988.854 5681895.898 10807315.64 15266209.7 5649587.769 5468091 5471915.017 1482401.463 2724324.847 4935529.452 3473429.272 4713470.812 6942885.9 3910898.397 4724761.977 15920250.92 3291512.14 6218433.795 4627997.648 9-Hexadecenoylcarnitine 0 0 26012788.74 25767889.53 37586672.56 46990513.49 15268434.94 18382482.48 18375636.67 0 0 23123178.64 16661211.41 16784696.12 31158903.12 0 17791040.45 74812849.32 18027145.4 16657664.64 10233546.34 Epristeride 4826532.824 4879829.579 19971273.97 11318875.62 6792549.549 6918344.715 6322925.361 6980730.303 6978956.664 5685401.931 4968454.979 6499157.716 6192034.53 8900511.833 10816746.4 5233753.334 3531421.657 8557181.909 20190825.57 6312727.826 4223414.989 7-Hydroxy-4-cholesten-3-one|7alpha-Hydroxycholest-4-en-3-one|7a-Hydroxy-cholestene-3-one|7-alpha-hydroxy-4-cholesten-3-one|7alpha-hydroxycholest-4-en-3-one 1523372.022 4599010.988 48921414.27 55493340.52 33003785.64 9526460.248 23801940.13 23806170.91 24447101.91 10762249.95 5348336.399 2850771.71 1021264.46 1939465.566 5464919.329 5857786.523 6133636.998 23058469.4 72174885.2 5303636.655 3594208.191 Gardenoside 773335.967 12095586.56 993261.243 9453853.089 64195499.58 15885751.27 15281882.5 13148893.07 13133141.73 2078045.211 13287587.52 211496.7485 24299277.26 74774.19065 1892081.076 3447575.584 39608349.91 14202233.39 0 23204432 0 Astromicin 4947098.496 4999950.891 6147993.71 4034932.117 4974221.562 4958637.002 5372078.219 3839484.742 3491708.888 5035636.577 4987358.428 8037941.82 3955362.255 5322489.613 2900423.127 4959363.449 4301374.732 4032750.774 2527372.414 3882690.685 4367226.436 Durandro 5289173.068 5366826.932 6921662.278 9105805.769 5650741.87 2869565.516 4538361.179 3856494.281 3864987.153 5155234.565 4952422.526 2385961.861 4843453.675 1379255.149 4950410.941 5016109.424 2085175.947 3391344.295 4240246.847 8562079.379 5509948.807 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole 91280924.91 75644542.23 171207630.7 130925360 107582274.7 98825694.83 84076419.05 88730468.79 85039982.17 68741818.15 49894646.39 81106074.24 95511892.31 67932617.46 99467632.68 68410730.44 64970546.01 86674893.52 73313559.81 84223375.75 61938671.66 HT-2 Toxin 13696386.58 11379541.22 9686084.362 7097975.364 16629766.68 9469080.328 15036415.41 12375698.73 12149449.57 15098635.8 12852576.27 12095303.43 16919686.09 16074852.87 14374978.91 10587761.99 14652686.79 10151880.34 16370405.64 16118903.13 32866630.27 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 3685079.677 1576485.57 11647830.39 6034857.683 41320008.41 25409525.83 9766590.044 10796677.13 10818958.88 2176578.911 12524812.6 25874925.35 21157656.47 2517725.163 2996390.86 8550793.535 12128948.57 2261605.196 10344493.27 8920066.288 8012946.074 3-Octadec-9-enoyloxy-4-(trimethylazaniumyl)butanoate 8342494.734 24580187.35 73219103.72 69311616.75 103895465.3 101574773.7 61016649.22 60554136.61 61018052.52 13279777.34 18801712.76 43812086.98 48368726.19 40234264.2 115758393.2 35099325.65 65477960.85 221221680.1 65906701.41 72469325.33 33914431.23 Oleoyl L-carnitine|Oleoyl-L-Carnitine|Oleoyl-carnitine; AIF; CE0; CorrDec|Oleoyl-carnitine; AIF; CE10; CorrDec|Oleoyl-carnitine; AIF; CE30; CorrDec|Oleoyl-carnitine; AIF; CE0; MS2Dec|Oleoyl-carnitine; AIF; CE10; MS2Dec|Oleoyl-carnitine; AIF; CE30; MS2Dec|Oleoyl-carnitine; LC-tDDA; CE10|Oleoyl-carnitine; LC-tDDA; CE20|Oleoyl-carnitine; LC-tDDA; CE30|Oleoyl-carnitine; LC-tDDA; CE40 152066.0102 1528848.138 12212683.71 9864546.072 16270311.87 17650176.15 6094106.171 6104043.994 6421692.443 481539.7075 849033.3528 3512585.72 642334.0056 5127416.985 15080794.62 2793242.704 7448317.975 30599312.14 1171288.715 9170947.075 127219.4894 C18Octadecanoyl-L-Carnitine|Stearoylcarnitine|Stearoyl-carnitine; AIF; CE0; CorrDec|Stearoyl-carnitine; AIF; CE10; CorrDec|Stearoyl-carnitine; AIF; CE30; CorrDec|Stearoyl-carnitine; AIF; CE0; MS2Dec|Stearoyl-carnitine; AIF; CE10; MS2Dec|Stearoyl-carnitine; AIF; CE30; MS2Dec|Stearoyl-carnitine; LC-tDDA; CE10|Stearoyl-carnitine; LC-tDDA; CE20|Stearoyl-carnitine; LC-tDDA; CE30|Stearoyl-carnitine; LC-tDDA; CE40 1663040.434 2890506.157 15999736.67 15751530.75 24662988.11 12008119.65 10860378.19 11132877.27 11132998.13 2756251.405 2323957.691 4991356.888 7379216.577 3479528.877 22176557.24 4792881.882 9350319.248 31126549.32 14733421.4 17474129.42 6317201.834 Niranthin|6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole|6-[3-[(3,4-Dimethoxyphenyl)Methyl]-4-Methoxy-2-(Methoxymethyl)Butyl]-4-Methoxy-1,3-Benzodioxole 8414318.329 9183993.093 7154608.052 6233834.98 4824016.79 3272445.7 6138577.354 6245383.76 3464596.045 5233569.22 5862827.159 3818813.211 4298766.464 2607604.856 3045163.5 7393483.399 6042206.006 4215607.438 2308023.528 3554909.417 4545845.226 Esculeogenin A 1695816.354 5707715.246 12683060.95 11557909.77 17961420.99 15377114.23 9005993.442 8970101.716 8970107.139 2278281.23 2636961.789 6593777.851 6434957.097 5982821.754 18622685.16 5478327.575 10851636.36 29878403.78 4087980.908 15567124.43 7475922.525 [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate|LPE 16:0 45995851.37 40790562.9 173453239.5 99782638.67 142790247.1 75442782.54 86849595.25 88137841.87 88153893.9 54745475.52 35230715.76 47491522.57 56188263.04 46165547.96 152103853.7 47191456.53 82153707.79 151978122.3 81939335.1 140531468.6 76881260.9 LPE 16:0 7997425.061 6515633.114 27394070.47 17289237.42 22194974.77 12992077.6 14919635.38 14917925.43 14443779.08 8128137.026 6012456.125 8291830.929 8627376.445 8276530.255 22615259.66 8569564.94 14371839.47 23748140.56 12936600.11 24445407.32 13687547.93 Adenylosuccinic acid 14144000.53 3451876.958 3176604.358 11176473.39 1803576.148 2086607.233 5070269.961 5364719.043 5369063.019 5380892.841 8568798.221 18852582.87 4579520.302 1858059.576 5969959.99 5567356.728 1576084.886 3596610.9 28640.03594 427638.3541 8131946.664 taurochenodeoxycholic acid 0 533524.0552 2427903.715 3105572.975 3218827.094 2874549.867 2140480.306 3104580.792 3050877.474 0 0 2232125.371 2057244.615 2785335.095 2375943.693 0 1251552.071 2705847.185 2131378.917 3178761.823 2893587.25 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 40350.91003 1485381.199 621084.0498 1573617.85 2971256.033 1556334.946 1583762.216 1748137.875 1609993.217 302777.2993 1491521.657 2028787.962 1233720.303 76358.1707 979460.3892 431766.2511 1516496.638 412505.1964 56769.44932 20735462.47 2234382.112 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 161584.1078 1619060.271 911638.8366 2626732.103 7389491.748 2503917.195 5473561.283 5631153.591 5294466.497 695828.9989 958403.8689 1813381.59 1891419.169 268490.4241 1804182.781 657998.2943 2911354.205 459485.1586 257102.4376 87421046.59 5322977.572 Taurodeoxycholic acid 542003.9239 2799921.659 3462484.909 4996760.544 18007787.62 6316862.388 7338407.669 7601656.218 7605196.228 1499623.426 1682197.884 2133815.525 2820900.305 868759.73 3554978.663 3034063.509 4184928.69 975633.0067 2278432.757 70050916.51 7956481.936 LysoPC(14:0/0:0)|1-Myristoyl-sn-glycero-3-phosphocholine 6064803.894 5432342.513 15568766.44 11325811.67 7314971.257 4283331.224 9969338.691 10397349.26 9973360.366 7282447.332 10471503.46 10118847.3 10382473.84 6385958.211 19092864.21 4822848.396 8270101.047 19802974.57 11131038.52 6321092.909 11313448.07 LysoPC(P-16:0/0:0)|1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine 6660023.528 5521957.606 31431202.45 24166340.3 14313796.32 9458087.185 13283567.16 12767886.65 13661378.36 6845011.187 6758656.009 7498617.891 11585235.8 5309040.335 20664409.39 5872946.042 12415191.91 24663196.51 14226653.82 16664023.95 17088440.82 Yersiniabactin 0 0 0 367066.8756 16385234.35 1056877.698 2441599.152 2441834.41 2408240.674 0 0 0 0 0 0 0 4987658.499 64335.83825 0 28158844.56 490085.3828 LysoPC(15:0/0:0)|1-Pentadecanoyl-sn-glycero-3-phosphocholine|1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 6982393.02 5878454.268 22971804.2 15713195.4 10045610.27 5297642.341 10824892.73 11397416.26 10816521.52 6546302.056 10350403.14 7466954.068 9914227.185 5618144.648 15219508.25 6502065.45 9765335.335 22050600.1 17789917.87 8478129.419 12998370.7 LysoPC(16:1(9Z)/0:0) 44020593.73 43407579.26 28564630.07 34088549.18 25855384.74 27469541.67 32173660.53 33462116.44 27113368.26 42017159.34 39485879.3 35765598.36 36672298.26 34653211.43 27167778.91 43162694.17 32142099.98 37103383.7 20978476.6 26144025.26 24990846.77 PC(16:0/0:0) 33694394.25 382275754.2 151475295 617513293.8 72346594.32 6272316.556 299331642.3 169600129.6 201115079.4 56796111.15 65054687.96 102772552.4 506006406.1 60173123.27 63662235.19 28547120.23 309209012.4 570067259.6 375308381.3 81260769.53 449011232.9 1-Palmitoylphosphatidylcholine|LysoPhosphatidylcholine_16_0|PC(16:0_0:0) - 1-hexadecanoyl-sn-glycero-3-phosphocholine|PC(16:0/0:0)|LPC 16:0|(2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium 791654068.8 1029283681 2444659514 1675662319 1451776836 761687323.4 1352178962 1317524305 1586163741 747088679.6 986463423.5 1225902522 1221351864 885891306.3 1914463910 748937908.8 1326965506 2537046310 1629313020 1899355039 1390329573 (2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium 4590971479 4415206995 13231268473 10396606863 10950714704 6205465955 8705623176 8705523906 8308466655 5083875127 5846693249 5099100509 6559946307 4896128187 11176418376 6427699469 9036805100 15446531403 10734841779 9537104383 8495255840 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 579215.3352 4121905.587 2389012.438 2496233.18 6650277.143 3566416.599 3649807.496 3997963.415 3655438.29 1651754.093 808152.2372 4059508.762 3472907.045 377105.4808 2325280.331 1213891.608 4274834.003 1328335.781 823075.4381 26874187.46 3760993.473 LysoPC(P-18:0/0:0)|1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine 20009058.99 19653691.82 54614223.1 36879143.73 38229632.74 19134140.7 35688506.64 35727105.45 33178662.14 15094911.38 22705112.04 15725889.21 25957229.59 11223781.52 34810471.34 19190817.44 42714006.37 75624078.09 30855794.37 28459847.77 60328516.35 1-heptadecanoyl-sn-glycero-3-phosphocholine|LysoPC(17:0/0:0)|1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 25261393.48 24186533.01 138463794.1 75446983.35 48662235.95 29003550.1 54073834.35 55033079.38 55058340.58 27255994.9 30340821.6 29109093.91 33475531.96 22903650.93 70452549.33 27336292.16 59144876.29 132141646 85405093.44 47726525.3 76199291.41 Cer(d18:0/14:0) 7366880.026 9585094.158 36600044.93 26775830.02 47532372.97 15553447.74 23120518.38 23057994.34 22228964.72 8758553.388 6246335.044 6588587.556 14864250.93 4576743.951 20092983.07 11135792.79 28505908.32 56898063.73 38242801.83 58838640.02 15758020.07 Taurocholate 1317666.023 2735882.913 3218038.141 3585253.855 14509116.53 6986899.763 9142793.216 7823675.708 7821332.786 2997889.25 3957944.836 4583410.977 4456384.945 2832794.384 2844412.177 2790392.588 4463720.708 933043.4439 2452814.814 163819014.3 9156785.144 taurocholic acid 426971.9825 7854191.232 3741613.659 8446134.682 23201138.99 8041372.933 24019282.05 25195039.83 25224302.17 4351975.364 4540387.631 10790239.74 8673680.225 2045960.506 8368315.137 1795512.598 7329450.372 1895820.697 1692367.739 325258661.6 25007332.93 LysoPC(18:4(6Z,9Z,12Z,15Z)/0:0) 14596966.43 16905025.01 21309528.09 12682487.56 10564970.63 4871745.208 15547995.3 14428945.46 14329777.52 13552796.85 32168697.06 10197123.6 15625172.68 9758544.005 18634864.85 15397531.3 13982637.42 24020855 12853365.85 6014771.928 9592165.956 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 7152661.097 2220681.253 29398832.53 19827028.39 6861096.663 3883021.33 9381212.738 9725760.819 9376498.804 6726390.271 4290625.006 3071394.396 2304962.767 703382.1802 3265640.743 9456476.775 4863478.636 9954744.335 45972395.09 1223516.303 6089809.272 LysoPC(18:3(6Z,9Z,12Z)/0:0) 58116276.92 62113969.52 141522015.2 114009073.5 79946878.58 58591140.69 86938874.42 94910499.35 87180379.11 55677790.62 103311324.8 77961083.45 102281167.3 56372156.91 141822413.1 49682912.73 117405334.1 189667366.8 48025247.21 76522568.38 89187102.52 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 909287898.4 905520933.1 2424860340 1475619792 839632997.1 539395296.8 1093528069 1099958370 1099152390 905981499.4 1363118919 1065794061 1123084268 776814482.8 1613360190 673735388.4 1092906515 1972305924 1056924216 831367192.5 966420168.4 LysoPC(18:1(11Z)/0:0) 1677453324 1534277100 5420387476 2875889924 2009931753 1076612513 2915564659 2833880905 2858026603 1780375938 4091026045 2376406086 3473994566 1814487630 4266845196 1499946355 2877573314 5382284232 3346635305 1875174189 2038403824 1-Stearoyl-Sn-Glycerol-3-Phosphocholine|LysoPC(18:0/0:0)|1-Octadecanoyl-sn-glycero-3-phosphocholine|1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine|1-Stearoyl-sn-glycero-3-phosphocholine|LPC(18:0)|Lyso-PC 18:0 362698935.4 70956777.21 684233977.9 342563899.5 300414412 116727738.9 193881477.9 184786985.2 184939508.1 29619898.03 192308979.7 87344045.08 97859549.35 77792406.49 2176301992 78766321.1 142616345.5 841376675.2 412474084.8 373152996.3 247582478.7 2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 140793.0669 516632.9272 624286.0851 1193847.602 2846136.17 1151393.471 3436925.764 3280003.323 3277264.389 478941.5521 1010151.665 322828.4849 452105.3381 259232.6842 268166.5017 667156.4746 953568.5214 578593.8398 856440.292 37567218.15 1710901.712 Taurocholic acid|2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid|TaurocholicAcid|Taurocholic Acid|Taurocholate|N-Choloyltaurine|2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid|Taurocholic acid 78444.54216 1609578.273 620108.2217 1990397.475 4253041.701 1680046.237 5481880.979 5605149.022 5481151.13 1078166.031 1360070.193 2232175.386 1966182.92 273732.4825 1860875.159 451374.7158 1715318.612 128603.7136 319008.8823 47279193.35 5492209.497 1-acyl-PAF 475708.873 137253.7975 6555170.351 4694966.25 748910.6081 397820.2809 1718856.317 1625698.053 1722403.725 806679.088 368794.1747 288914.2603 60690.05486 19184.34733 303780.0453 261105.861 234964.0116 374870.1755 7462415.653 4387755.473 739454.0874 C16-Ceramide|Ceramide (18:1/16:0)|N-(hexadecanoyl)-sphing-4-enine|N-Palmitoyl-D-erythro-Sphingosine 1429766.576 2657714.932 9697224.152 6747150.128 9764423.788 3763031.406 5327671.089 5330501.183 5125600.686 2049302.142 2004995.025 1729387.477 5766032.656 1104781.148 5220117.808 3146688.983 6741937.463 10369322.13 8251354.958 10089266.51 3021331.805 Cer(d18:0/16:0) 3768698.716 4616865.283 17925272.03 14526075.27 23792673.62 6399488.721 11732511.89 11206070.26 11191177.03 4612415.319 3466782.245 2908820.52 9137420.847 1953235.996 10273743.24 6346143.755 15500405.45 27330640.49 19433274.4 31562770.88 6937235.005 LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 44790550.48 44723139.37 58791511.45 40548918.24 23706254.6 17942508.09 39552686.46 37618289.27 37513006.26 42417528 71590558.26 46134495.18 34784688.4 26012044.12 49395562.75 36104330.22 38549849.17 57283459.64 32862505.09 25548698.09 32137495.75 LysoPC(20:4(8Z,11Z,14Z,17Z)/0:0) 1149920643 1294896650 2722407093 2200104167 1735299639 1531227750 1907031572 1931889163 1907058400 1342883914 1591710928 1778075420 2069094356 1712739408 3196798791 1456274786 3672436313 4169267839 1140495595 1726370515 1213049939 LysoPC(20:3(5Z,8Z,11Z)/0:0) 39807462.32 65875014.48 56081829.18 79660462.29 55894009.06 62435629.38 40703257.54 733038.8694 40726573.29 175497024.6 79846878.56 59793740.46 60370839.97 48083256.44 53835982.37 62323756.47 30552729.19 87472247.85 41329635.91 41680715.78 29683373.76 LysoPC(20:3(8Z,11Z,14Z)/0:0) 102392021.2 44660965.3 47533940.77 31129832.49 57495787.16 95822257.89 30886336.42 4019133.346 32279218.67 61447799.07 171648361.6 43627845.63 53851222.36 98109765.75 72042321.95 44972649.25 47743146.49 109168542.2 51499422.02 46791414.49 24237483.02 LysoPC(20:2(11Z,14Z)/0:0) 39064868.81 45712003.71 127620100.7 73406690.06 31268808.39 16998871.18 67043701.21 67649094.87 67649063.1 49074366.97 94667890.75 50229393.5 92030803.04 45463834.9 124250480.1 41293135.92 101119601.3 220221100.4 76653899.12 53192897.96 72427098.26 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 61668892.35 34175262.26 26278241.07 44158918.13 39047292.7 64452170.89 33748689.69 568391.0345 33189147.56 28034885.07 66859683.42 19529695.29 40628901.65 76183571.41 21767068.29 54157941.8 54038461.11 87711039.84 27584430.22 22971794.32 21693113.09 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) 15856944.91 12281395.14 37008677.85 17656723.86 9655900.664 8110959.774 19471898.03 19159940.44 18578318.47 15216726.21 26904389.38 18485673.33 20644929.16 14116973.23 23925900.4 17381879.85 19112601.84 26083909.98 33877413.26 10959419.64 12799263.13 Cer(d18:1/16:0)|Cer(d18:1/16:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]hexadecanamide|N-Palmitoyl-D-erythro-Sphingosine|N-[1.3-dihydroxyoctadec-4-en-2-yl]hexadecanamide|Ceramide (d18:1/16:0)|Ceramide (18:1/16:0) 680810.5904 1710685.381 6720470.22 6767727.468 11748487.31 5126181.848 4699285.25 4527508.778 4526747.936 1325190.818 191406.5601 920579.0582 4767812.931 643617.352 6323526.983 2223254.771 8702813.086 12418118.56 3989426.474 14206899.37 2552314.955 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 103146786.8 82524384.43 101969594.2 174789696.4 152418610.5 126246957.6 169029755.4 172715521 169118735.8 24588802.8 43936308.6 110989078.6 205322062 161497215 327518239.6 25271377.34 161975050.9 182010778 59778289.17 353842717.8 137549537.9 LysoPC(22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 36233380.02 39736045.89 69453823.18 56414963.18 49664825.97 49629765.1 52103547.14 52558050.39 52369689.86 36716187.24 40558055.82 44778858.19 56954245.2 48708065.86 86964977.09 34122944.52 71925246.89 125044748.6 22286787.32 76054766.66 44144421.49 LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 35192229.59 32306862.03 56047521.53 41213585.33 33715472.5 21556296.61 48480594.03 53264826.68 48572366.17 38623901.24 80979108.84 51919388.89 70928096.87 43249282.76 74654932.07 44845178.9 73298252.94 125387574.8 20480874.42 51701762.79 24670837.83 LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) 1824155.357 1936347.212 3417138.958 5714797.073 1634146.614 692044.2002 2355313.868 2532354.991 2535323.428 1732176.554 4678043.031 3066702.507 5074445.842 3290141.119 5219830.147 1342681.205 7494370.88 7227230.255 417638.7449 3135043.614 1011296.948 2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine|1-Palmitoyl-2-glutaryl phosphatidylcholine 1747816.629 46693.77276 24534937.41 12372858.06 14905932.26 6438005.157 7917868.795 7658814.468 7486296.082 1386257.287 55131.22029 136856.8511 64838.95375 209755.0825 229198.4712 6052481.066 1692216.413 2652492.629 58444944.62 549066.0975 567859.414 SM(d18:0/16:1(9Z)) 10026466.16 7284775.236 15876238.71 4804268.421 9177875.526 7456065.95 9430183.927 6219553.307 9822214.823 11602726.34 17897471.81 16697729.43 5690735.253 6845196.403 22954282.42 7901152.172 14094240.62 16242177.37 3610872.637 21703201.38 11692782.33 SM(d18:1/16:0)|[M-CH3] SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|[M+Formate]- SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|[M+OAc]- SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|(2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium 28400838.96 19894536.55 33441926.12 15301799.8 16767503.96 17944856.19 20942526.17 14172844.24 23333232.2 19333513 28705295.3 21578633.18 12920553.68 22546482.16 45536518.5 30829113.66 23740701.99 28284326.73 13565997.33 30710051.74 68873746.14 1,2-dipalmitoyl-sn-glycero-3-PC|PC(16:0/16:0)|1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine|[M-CH3]- PC(16:0_16:0) - (2-{[2.3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium|[M+OAc]- PC(16:0_16:0) - (2-{[2.3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium|(2-{[2.3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium 13414163.49 13551334.27 14576472.62 8319408.924 25897471.77 15142539.76 10238670.44 10284234.66 10865248.09 12750377.73 13361989.65 13331580.54 12489325.98 20610776.81 13277431.77 19464809.88 8786815.742 15630347.53 10552434.42 7512286.523 29494244.53 PC(14:0/18:0)|1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine 14961647.19 15730436.98 14994151.08 13534652.41 16275098.28 15719508.86 13766275.35 13023253.01 14206740.85 15450482.34 12968452.49 14116725.37 12792345.24 12265067.33 13425128.64 11225917.95 15877224.17 14769840.91 11230262.37 9421162.792 16310818.23 PC(20:3(5Z,8Z,11Z)/14:0) 9351254.188 16652830.56 24919602.58 11873570.35 49390673.73 43239764.26 12881296.73 12914517.07 13783216.33 38374503.16 12992923.24 22428487.2 10451877.98 10601686.58 14005792.78 30064713.93 12078211.99 19905639.64 18751811.62 39598161.81 16128649.42 PC(14:1(9Z)/20:2(11Z,14Z)) 12844877.16 12827922.78 32233363.05 12575948.04 65784448.07 27917097.52 18253977.99 17075239.5 17208564.95 19819453.64 18756494.37 28024131.75 12552220.53 21494604.8 42135385.71 19770978.24 25423851.72 26440367.75 16771966.16 98761581.74 20997506.42 PC(18:3(9Z,12Z,15Z)/16:0) 15724272.96 21934066.64 29625721.03 13747744.19 57198861.12 45530667.07 18497605.07 16076267.06 18540361.61 22022061.83 18076099.07 25714497.38 12501999.47 18859073.52 50472556.67 17888010.39 54556991.58 26490255.69 18575558.24 68833198.6 22390309.34 PC(16:0/18:3(9Z,12Z,15Z)) 13003430.63 13954739.78 19213192.2 8299325.573 27883490.87 20997843.76 14590104.69 11669889.28 16034245.8 16372820.64 12418309.45 18910617.15 8816399.979 13348397.82 31840040.24 14365290.36 20135951.48 16254738.09 10751657.37 102107032.5 13738049.52 Arg-Pro-Pro-Gly-Phe-Ser-Pro 9247061.477 8517761.906 11741925.91 13627314.04 9162320.842 8516671.94 8290682.239 8287861.232 7864062.358 8628065.961 4345574.101 8748233.573 6463971.74 4532177.924 11600014.99 9859618.46 8365585.298 8968520.115 5389331.302 5200095.008 5374378.281 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 73200757.26 59200075.68 89868280.5 111073281.4 74041727.69 77028802.7 103474367.8 99025031.38 121498201.7 83638777.17 177739198 58714891.57 84892866.01 54534480.35 44218362.4 97264003.34 108057222.7 76892882.71 94550593.93 79835334.88 104259247.4 PC(16:1(9Z)/18:1(9Z))|PC(16:1_18:1) - (2-{[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium|[M+Oac]- PC(16:1_18:1) - (2-{[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium|[M-CH3]- PC(16:1/18:1) - (2-{[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium 1490944330 323500399.9 825212841.6 558366758.6 440076896 400298161.1 439123303.6 436346225.5 637810860.6 116485289.3 1293319225 367297435.8 377052563 212248045.3 613165751.2 1176318752 1203427851 1006339963 485814546.1 702321672.1 670814400.6 PC(16:1(9Z)/18:1(11Z)) 284932271.9 227153601.8 251816900.9 422244991.2 353406937.8 231987894.6 553488562.2 550063956.3 581320646.8 532708644.8 578923534.3 57867688.21 464314621.7 205189782.2 219646687.8 775334377.8 791770426.3 302310000.5 394048114.9 434902046.2 770835006.3 PC(14:0/20:2(11Z,14Z)) 1224246699 388742679.3 786640125.6 426261202.1 606640710.6 412950447.6 763131166.3 702050685.8 705225682.5 325865322.3 634663751.7 926469619.1 608571283.8 260082408.3 315395245.2 517572828.1 636348632.1 572939993.1 199081679.2 425056229.4 502822037.4 PC(18:1(11Z)/16:1(9Z)) 205698481.5 221506336.7 168011460 323449465.1 121870554.4 120543856.2 178550651.8 178143108.3 208022580.1 261970572.9 56883893.11 142732579.7 45568290.44 174316860.5 177759380.4 200514593.5 229514165.6 155872808.6 167897387.4 94916603.54 135795053 PC(14:1(9Z)/20:1(11Z)) 95395075.96 135489308.8 99202903.19 126238902.9 85408736.84 54986660.91 170284259.4 85973644.38 173461539.5 42622844.77 106753761 144009906.8 143429800.2 76789365.36 178109730.2 213906705 128670363.1 115111077.3 126652667.4 113173472.4 103314203 PC(20:1(11Z)/14:1(9Z)) 202636797.5 142173788.4 173941248 146531119.6 113316624.4 67543940.11 203525654.6 193012702.1 199400571.6 153115247.8 182452012.4 170570207.6 141231202.8 357969518.8 55417834.83 257589499.5 165409052.2 496417606.5 104166196.7 59257268.14 104089299.3 PC(18:1(9Z)/16:1(9Z)) 348012324.2 278387474.4 321631462.5 220401991.7 177293176.1 225213277.5 347579436.3 339382128.6 352634382.2 378149202 329935564.6 278477326.1 236729145.7 142598621.7 141457254.8 267733529 421820670 197798090.7 188052111.4 121399613.2 258437123.3 PC(20:2(11Z,14Z)/14:0) 160599312.2 87212713.38 96397873.78 95739634.72 48853163.82 15360896.51 136666892.9 94894968.88 135740708.8 68028129.29 108061212.2 167593972 143113869.8 138716762.9 62028674.08 121625939.5 109507028.8 89329100.23 93560618.73 61955591.62 69945297.85 PC(18:2(9Z,12Z)/16:0) 74121136.85 178512187.3 127381256.6 158122010.1 18862659.57 39723461.18 72660650.53 73676935.75 93828378.74 102942905.5 37174113.76 100178661.7 57310934.17 75701728.87 20571254.95 66933376.05 62448882.15 139095867.7 127048776.3 102055537.6 64555984.95 PC(18:3(6Z,9Z,12Z)/P-18:1(9Z)) 9102562.677 8063371.512 14987141.86 5851143.789 2029810.67 4127158.789 11205825.6 8212526.259 8194079.949 9254992.035 9024075.331 17045735.02 5375400.913 3171758.433 2439500.514 8753558.552 16995822.28 11115497.85 4099358.018 2766004.409 6332401.259 PC(18:3(6Z,9Z,12Z)/P-18:0) 18010872.07 23318968.51 26257198.34 21111719.82 10228754.67 4862176.927 22303347.08 25873019.49 4757815.154 16254206.59 20976292.47 24577894.55 23960611.27 9777477.552 6062546.601 19494447.06 21838933.83 29761342.17 22959398.54 8337553.748 4465448.557 PC(18:2(9Z,12Z)/P-18:1(9Z)) 60677347 19922716.3 28696732.14 45894297.73 30807512.33 23803962.46 39040867.51 41274200.9 23028314.79 23923565.57 33917313.01 28043870.44 45997424.28 32532367.36 14055137.61 26849789.04 26699917.79 43957036.73 95292143.17 24335270.73 22998411.94 PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) 28684561.06 60472281.54 86150061.81 43421951.02 28530510.12 16768695.72 43146508.57 34225860.17 43141221.96 38047997.31 32563573.8 25941474.53 16987356.42 15657177.97 16328049.53 60888956.01 32375301.48 52795109.19 32773237.63 20517527.03 42626079.31 PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0) 16169123.67 48091606.89 35388471.09 15324815.8 23754459.56 12795969.97 26316132.36 25745963.43 30171703.44 1324304.04 29472503.01 24800255.66 14875775.04 13816814.94 16142592.61 45178875.64 33995289.28 21566074.79 19990710.37 17900784.18 34805242.3 PC(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)) 52038953.7 62787559.4 69666229.72 54947491.45 65976993.28 42477663.62 66967168.23 54988260.15 67534357.7 55522922.09 57447615.78 34452727.82 37035379.3 58488033.82 27661824.06 57610111.78 54967082.95 73261070.17 54464227.59 30887541.86 80699403.76 PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)) 26987389.23 38495003.47 42769092.35 44061439.04 36466986.48 30294808.1 52630879.54 27776705.78 53979596.16 38848687 46471080.95 55334169.5 36877200.88 41824945.9 20725715.16 36649321.08 48698435.14 29768584 33051051.44 28005473.88 35073087.62 PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)) 32260404.65 14951594.35 14544845.27 12755245.81 24935257.41 12533105.42 20571865.07 10941938.03 20823722.22 22698376.79 22576115.12 9848379.158 7597335.382 7079096.793 11479071.65 23360930.1 20000132.13 10320012.19 11099260.78 7243093.372 11639177.39 PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) 39737709.4 23611703.14 9422278.582 31630298.72 29274306.42 16615482.23 21432746.13 16954153.84 21567060.63 33845268.44 17218392.69 20559308.83 13237134.02 14445370.81 13667559.2 20076016.63 22409366.47 12415086.12 14334249.26 21108186.25 19047132.34 PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) 35064974.27 34036837.69 42422691.13 51152386.1 42012408.14 25891040.16 32302419.06 25328164.45 34027686.96 56130229.07 26420693.47 38175334.51 29587651.65 33025433.06 21003453.83 39753050.35 40850177.92 28245369.39 21497434.37 26375265.74 33040785.32 PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) 63307504.85 95332292.43 52291254.42 61491895.66 143623302 37418736.47 99763705.4 75468849.75 99356186.98 48241881.31 12055003.68 35027554.4 28002658.14 34406602.88 28660398.2 85370206.58 102576573 61542333.22 44006123.44 59147735.55 49945366.15 PC(20:4(5Z,8Z,11Z,14Z)/16:1(9Z)) 39707204.06 21660617.69 27354996.23 42142512.74 53621597.2 13720225.61 18717878.95 17091708.08 17190036.13 26632210.41 36971254.37 23157687.49 13798948.77 11759858.88 10788076.44 29401714.9 18763244.41 12536281.39 12572977.77 14488163.36 15520880.42 PC(22:4(7Z,10Z,13Z,16Z)/14:0) 46382585.69 72056602.28 87641364.56 42852368.54 80535918.56 180526171.1 65795726.49 71530121.02 66366058.23 37086469.62 64692794.8 49054171.34 52151485.94 40120678.02 115266384.2 101884911.2 88569198.36 94982701.19 79135409.27 102304110.4 127215598.7 PC(18:1(9Z)/18:3(6Z,9Z,12Z)) 31449228.56 14374641.66 44551191.04 29450285.93 49529082.87 123265588.4 37603931.98 37601652.34 36994201.46 24232898.62 32755542.82 26172005.53 23684061.79 29434810.23 90240281.18 38376892.44 39599339.67 62908836.69 40767869.85 45465513.99 70177342.5 PC(14:0/22:4(7Z,10Z,13Z,16Z)) 19917323.65 16243671.36 26670537.04 12049888.16 11490199.06 59176146.46 18937917.42 20026552.41 18986063.78 17477408.84 21588033.98 15238838.32 20458996.07 13676410.49 30062895.32 21773008.02 19863186.38 21128916.5 12254481.04 32510036.08 34201025.03 PC(16:0/20:4(8Z,11Z,14Z,17Z)) 7551154.978 5660254.641 7939052.021 11734274.78 5360143.58 40325381.02 18008904.35 15097734.49 13235152.02 18914809.21 6995292.001 24930697.86 12091524.33 30385128.2 42506008.8 26358949.99 6051060.845 19120675.14 13364392.91 19324838.39 9184179.659 PC(18:1(11Z)/18:3(9Z,12Z,15Z)) 8994835.38 9377843.09 8591717.518 10744154.63 5636528.836 23657994.4 8658135.698 10140521.6 8735967.781 7727810.853 5708903.887 5864648.068 8744689.983 7475114.631 14901916.13 10474288.59 29517549.65 13088486.81 5891720.89 11619632.04 22673513.56 PC(18:2(9Z,12Z)/18:1(11Z)) 89020995.88 92712079.93 95213021.82 175649702.9 130946975.1 99726356.54 112040833 109752863.2 122902588.1 69906871.87 144817998.8 108986749.3 117226618.7 89717654.3 96523288.47 146984140.6 146658530.4 129919748.2 93816047.59 142509147.4 110570406.5 PC(22:2(13Z,16Z)/14:1(9Z)) 393823013.9 304485308.9 154581547.8 107926364.5 128169663.5 57818306.27 117404277 117134078.8 143371914 115068724.2 329292928.7 138009025.1 61416932.93 118394357 255836585.4 153100295.3 300593827.5 137600773.1 116272556.3 68749009.7 140157750.2 PC(18:3(6Z,9Z,12Z)/18:0) 195021264.3 258858341.2 138438097.5 97372752.42 180483972.3 159399584.1 137204268 89887507.47 137559333.3 93543074.83 157728408.4 130067128.1 166284458.7 69796685.12 89693440.02 186402997.1 291343113 79971528.79 146985130.9 173848550.8 170867203.9 PC(20:3(5Z,8Z,11Z)/16:0) 114423664.9 92730665.85 71406355.79 127765756.9 76268479.62 56232655.63 140214256.2 140410821.6 135630699.9 159993849.5 246067645.6 83880396.72 71091945.09 68588682.36 46167156.04 78837170.38 178904501.1 57752400.17 84178297 87199465.28 84363050.22 PC(16:0/20:3(5Z,8Z,11Z)) 91149957.89 49756008.79 43844895.56 78157325.07 80625454.37 48011068.7 93804258.66 93838557.85 99037468.76 58377663.43 93481446.68 66021433.02 96545508.98 96243713.02 66278350.59 139324443 127891347.5 50621370.15 85246881.04 95352355.18 207723377.9 PC(18:1(11Z)/18:2(9Z,12Z))|PC(18:1_18:2) - trimethyl(2-{[3-[octadec-11-enoyloxy]-2-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M+OAc]- PC(18:1_18:2) - trimethyl(2-{[3-[octadec-11-enoyloxy]-2-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M-CH3]- PC(18:1_18:2) - trimethyl(2-{[3-[octadec-11-enoyloxy]-2-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium 116177756.9 167627151.2 119480767.3 111145952.4 201661842.8 110528221.7 142576252.6 128079801.4 143651839.3 132428154.3 160978770.4 91847502.3 48285568.78 131364746.7 139809844.4 155995060.7 87079046.89 60560933.04 132155875.6 101389789.2 137913124.4 PC(18:2(9Z,12Z)/18:1(9Z))|[M-CH3]- PC(18:2_18:1) - trimethyl(2-{[2-[octadec-9-enoyloxy]-3-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azaniu|trimethyl(2-{[2-[octadec-9-enoyloxy]-3-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium 61636218.52 55229918.82 36945660.77 40292625.01 40562309.79 16317696.02 41501134.05 41781275.74 44197474.87 25382384.95 61325580.15 55414160.27 46539596.66 30401325.13 36916228.98 88758029.08 61515193.66 26297378.68 35689275.1 31509228.66 54896192.87 PC(20:2(11Z,14Z)/16:1(9Z)) 50892894.19 73588368.3 44142955.5 46963768.46 101404738.3 45406782.37 60546835.49 60419751.75 64249065.13 27762473.51 76533215.74 91036096.98 115908111.7 64789157.19 59533008.91 77845602.22 69158133.05 41975957.47 58746767.12 47936252.04 55985802.3 PC(20:3(8Z,11Z,14Z)/16:0) 33389722.4 34602851.67 40463415.4 34943159.33 43675661.45 50504383.86 64363393.92 63947349.66 63953505.16 45090084.21 61297367.21 29689982.89 122997600.5 45258398.6 22069206.17 110124190.4 38768871.47 25779678.98 47487385.32 39640404.61 41553540.95 PC(18:1(11Z)/18:1(9Z)) 387037047.3 179364362.6 389756919.5 310505208.2 480835309.8 349062083.4 421949528 491129933.8 335902684.2 291432544.7 785666704.9 342651586.7 182404810.3 216816796.8 239758838.8 552365828.4 670179551.8 781816239.8 945788671.7 325639751.7 158569621.5 PC(22:2(13Z,16Z)/14:0) 45442415.22 97651385.84 83182478.86 95714138.59 107582601.4 165088393 75298013.02 75055756.68 92650164.11 96070019.89 87301833.38 91811882.3 72569969.82 82935621.52 101311634 48728336.4 38163822.71 70872402.53 71517674.09 85232965.7 74726511.77 PC(18:1(9Z)/18:1(9Z)) 355762016 175237242.4 305294115.7 394865775.5 529516746.4 294373275.9 377487536.1 354301248.2 346242888.1 154797006.6 342411165.9 334443193.7 273889157.1 266719267.5 171517352.4 232567584.7 312906484.2 264231076.4 167976043.7 206627566.2 170227805.9 PC(18:1(11Z)/18:1(11Z)) 284056971.3 205186868.6 546752937 231123082.4 161933019.6 154946537.8 237421045.5 222761033.8 237337367.6 285445442.1 194037102.4 130399560.7 187556836.4 206941703.4 159583837.8 101192346.1 278278719.6 275394507.1 209028168.9 240042944.3 147020307.9 PC(18:1(9Z)/18:1(11Z))|PC(18:1_18:1) - trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M+OAc]- PC(18:1_18:1) - trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M-CH3]- PC(18:1_18:1) - trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium 197975079.7 118595603.7 104770254.1 262781093.6 154462715.5 189781125.5 240890589.7 240762861.3 231304606.9 284352335.6 109999959.2 150107172.8 297941660.5 177950983.8 193021455.8 343049046.1 368275312.7 203293017.4 237070726.1 215869086 169619546.3 PC(20:2(11Z,14Z)/16:0) 112125310.4 81164126.13 98469111.5 70053698.67 72404155.07 66099005.02 65087349.51 65086513.1 62063403.71 104665794.8 73480624 68387184.09 133792102.3 77741805.33 48719372.59 77008335.35 63690869.28 60622184.09 53328186.17 58817698.76 43038164.18 PC(20:1(11Z)/16:1(9Z)) 53458409.61 96436602.91 59384237.43 103566682.3 59829686.8 45897513.31 53038752.11 49216287.61 49236823.08 8759001.663 41163183 37602704.99 49487487.5 79029199.9 54880206.28 55368573.25 63754345.37 57456890.58 60518613.33 112394188.3 58245953.78 PC(18:2(9Z,12Z)/18:0) 35035492.26 37048399.87 33693783.67 58273515.76 51156086.61 44275595.28 44439061.25 39083698.3 44443052.49 30043812.09 36008246.76 32969320.27 16036291.33 41381544.77 30990465.89 78308876.16 37597260.22 31636052.27 35978604.35 52820676.99 31864373.94 PC(22:1(13Z)/14:1(9Z)) 27361454.85 21987335.48 26852988.97 25818774.31 25161001.99 25528142.1 25423267.88 26575689.47 25529832.31 34203552.63 23751844.66 24445041.53 28602303.12 26406388.74 23700370.88 29941577.09 27919434.38 24445680.47 28563080.45 26658149.64 23888951.77 PC(18:0/18:2(9Z,12Z))|1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine|[M-CH3]- PC(18:0_18:2) - trimethyl(2-{[2-[octadeca-9.12-dienoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium|trimethyl(2-{[3-[octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium|trimethyl(2-{[2-[octadeca-9.12-dienoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium 9063343.46 10141337.24 10156077.3 12991071.53 15991378.69 8164811.237 9719563.536 10405993.25 10425635.19 8240629.045 8238691.529 16435455.85 12038271.86 10080920.44 9820052.314 8804618.85 25413734.92 9062352.096 11130952.61 15617062.71 8822704.801 PC(P-18:1(11Z)/20:3(8Z,11Z,14Z)) 52407999.78 18068125.84 43225859.81 26294842.56 30085515.59 12738640.99 19916521.83 20813223.59 12226679.1 26661572.64 33811739.52 31743649.49 29805452.4 14663919.16 14715273.06 76861431.98 31044494.99 45271485.01 16721803.3 11165599.21 13579396.98 PC(20:3(8Z,11Z,14Z)/P-18:1(9Z)) 16302841.51 21644418.69 22058019.35 19698185.2 11337012.25 21881369.61 18995312.24 19528215.68 15857271.59 28100409.66 30351413.84 30180148.23 21080935.36 16612474.99 21336692.48 21856089.68 23256675.58 24953573.69 16471197.37 17994558.15 15894630.71 PC(20:3(8Z,11Z,14Z)/P-18:1(11Z)) 63808982.34 39558496.41 32128240.67 30317393.41 21702989.33 14382344.45 35447421.9 35680869.19 9237468.294 31028995.18 104450756 26724443.3 24156762.99 23031934.38 12973232.32 34232822.73 63102199.44 87564849.49 24917005.92 18097235.28 12167940.31 PC(20:4(5Z,8Z,11Z,14Z)/P-18:0) 19357727.7 37014091.85 30267665.32 27081588.44 28008563.82 15118328.91 27563257.51 27481762.16 15178264.11 29166042.94 47840316.98 37021140.4 31458606.34 21176520.85 17541845.74 40994858.26 40245230.64 43998990.64 24659547.25 22742494.04 14192948.86 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z)) 60039171.96 49061038.01 90274777.81 52029000 59172465.6 194541027.1 96238404.01 91754026.85 91858495.14 86628757.71 56613430.72 33082691.7 45447853.97 19516096.95 158896611.3 94399043.14 69572569.32 88718976.62 44447065.28 91060963.37 170453405.9 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) 102635354.4 108604035.1 209208596.1 108798080.5 207773250.6 150489816.3 116596015.7 116572198.8 128312276 123678376.6 54043918.86 94332683.05 67130585.75 55227740.34 464974703.4 103950444.4 56807053.15 216735777.2 71474576.85 209492143.8 109463268.1 PC(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z)) 38192101.4 74436839.94 47318365.45 41839662.04 68727756.03 145838744.2 37026074.09 36925903 47696198.58 62856925.04 33459189.93 45842953.56 33970411.09 18832076.99 109085079.6 54203276.13 28326710.11 103099920.9 28924756.54 67544387.21 57468254.49 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 112148173.5 220544616 182962245.3 86733112.38 217489985.3 190477501.4 156573835.5 134373170.8 164999102.9 109400333.1 63770777.47 255237814.7 67283269.44 37802660.83 266606409.7 120754849 83708244.73 178858002.9 55226591.39 251144359.8 75604792.47 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)) 100313244.7 125874981.9 78566601.94 39002099 120710218.5 152450104.2 93940724.77 107266361.3 107417101.7 81316439.8 54052419.57 63068580.29 38177361.8 30984783.7 149894573 54191970.39 64042849.55 130082359.8 70771264.28 121575902.7 78908753.7 PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) 53470600.94 58542026.15 48821996.56 19683608.56 30878514.19 405261562.6 50008079.27 50028975.25 47910932.76 27127345.63 42229813.63 23541545.73 29842035.18 16150854.27 79844515.56 47184694.8 34434665.66 36562809.85 25423481.04 151681819.3 47702504.01 PC(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))|1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 39171975.04 17178870.37 33408215.16 32126078.73 16561083.45 58791546.04 24646147.37 28542584.88 16662805.11 28586921.64 25949197.3 16626606.38 17642312.79 14362903.3 41112126.52 62872146.96 16729482.29 31656418.97 23170844.37 34466390.6 30151988.28 PC(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)) 89285316.42 40326848.28 54316616.44 65721486.36 33558075.4 121847356.6 63115235.74 78889265.5 79263746.09 66140826.42 66072307.89 34680744.95 60132962 27054727.24 65373369.58 46896356.87 52133357.05 63813787.09 38802945.5 65526139.91 69765416.18 PC(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)) 22362992.04 13705501.88 10939122.79 13546815.76 11054983.45 24380697.28 17399040.25 17851265.53 21128238.48 20654974.33 21403612.23 9343342.651 18005005.86 12071270.62 15697451.46 19271715.03 14249139.13 8474907.079 8938455.413 12003163.13 10536523.05 PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z)) 16881071.95 12855341.86 42822611.81 24880422.54 27899932.76 47511690.22 28904003.6 31973898.16 28836273.6 28894182.21 22703036.01 24974174.99 14950920.77 59043866.28 29288221.97 37770394.96 34609391.32 39215844.66 28475085.42 21260774.88 34101336.18 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0) 48672787.41 50302805.7 40392050.06 35107641.17 30575005.43 70760030.2 45991850.82 46185676.68 48816908.81 59769799.8 26814969.68 41987895.76 31567933.43 39294917.3 32664376.3 89145169.59 37389472.54 102616960.5 56361931.2 37494575.49 109713635.9 PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z))|PC(16:0_22:5) - (2-{[2-[docosa-4.7.10.13.16-pentaenoyloxy]-3-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium|[M-CH3]- PC(16:0_22:5) - (2-{[2-[docosa-4.7.10.13.16-pentaenoyloxy]-3-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium 33019633.95 22050928.41 26782943.94 32563430.88 25767155.6 45024072.88 53003866.61 53368178.25 62620648.33 42193800.13 33148566.92 10424905.26 45015722.81 9614224.193 31650412.19 36972874.03 37206458.57 17524094.86 23548514.39 19828250.95 128081333.8 PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) 255640513 62042260.03 93205590.17 84266918.41 100924366.2 126117625.8 81881777.91 81538766.13 99711913.06 89221472 224488107.8 52558655.77 62585189.35 98500363.37 199829611.5 206095892.4 48974833.74 151667717.8 99430757.7 79518754.84 81294274.29 PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 30169788.02 40898229.81 40075440.09 38184242.85 48770802.62 88612338.43 76702892.23 83448447.91 83243071.65 73470042.13 49410905.98 58607870.83 61578176.46 35316728.27 82159486.1 53458092.14 33720740.12 61045095.15 43396747.67 30466942.48 144469640.5 PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z)) 70539090.14 93205436.51 73929697.55 83607966.93 69264050.32 191909749.2 126030338.5 102925733.8 104121297.2 201234552.2 34973860.15 59909169.18 189909418.8 36867241.67 151945391.1 48509930.73 62542292.63 120497772 166009671.8 84288914.93 184110231.4 PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 76182027.29 46736243.4 60664791.9 113914380.6 77325874.84 124449151.7 108942284.8 106492895 106386201.6 80064478.51 36213647.7 53298966.68 63253536.75 35903945.54 98730655.17 68379620.57 59992093.77 67166290.02 38503485.59 79036875.92 92435298.96 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) 67558119.03 120000863.3 98618445.01 76797350.79 84602227.81 22811078.26 90545215.74 92283934.93 107868520.8 87098886.94 54885193.43 90270620.76 90697245.18 42243485.57 114884347.7 123148808.5 69874988.5 79493694.17 61020159.46 78261576.99 108787762.3 PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) 135810421.6 88043618.19 69808240.87 67598659.65 115474206.4 77633714.65 89177558.14 122161504.1 121650802.8 161461329.1 87013049.27 28737898.09 76708315.37 27956097 113255211 77541543.64 58621928.77 41397969.61 96476060.69 74195045.8 95731637.19 PC(16:0/22:4(7Z,10Z,13Z,16Z)) 40232005.8 49983624.99 39221854.92 43623310.05 49846220.35 45992051.61 47778360.57 48792861.21 54471659.74 34478395.45 71168222.87 44802630.78 43414677.79 60757236.14 44151614.23 55527315.76 70465571.21 50594030.61 59618186.29 42100028.55 55888803.08 PC(20:3(8Z,11Z,14Z)/18:1(9Z)) 15767024.81 11365496.5 15877552.95 13322665.36 12110721.27 22868595.05 12733953.92 12724435.7 17459686.17 9126248.653 11101984.72 21420372.53 14192025.7 28241031.16 22272304.57 11508845.52 16492309.24 16416768.53 17476089.71 11057086.88 50534911.1 PC(20:3(8Z,11Z,14Z)/18:1(11Z)) 94961435.94 112537450.6 115911684.2 262313395.1 117605039.5 170619361 160196164.6 135817050.3 139276137.7 227860416.7 61186901.59 142501684.5 161983337.2 90247552.72 200258294.5 153189400.3 211044721.9 166343065.8 173890612.4 144032786.2 151984468.6 PC(20:4(8Z,11Z,14Z,17Z)/18:0) 380685986.2 75622037.3 194307798.8 153941266.3 198070616 336361202.3 215401206.8 266955952.9 265850740.8 311202915.8 351925563.2 237676059 110283737.5 75540040.03 109722769.8 284028981 410952557.4 403022376.2 93564679.71 319179205.7 145717500.6 PC(20:4(5Z,8Z,11Z,14Z)/18:0) 77118623.71 143598637.2 193436543.2 100997026.6 147625805.8 103464315.3 132044881.2 132436450 146933182.5 174179039.3 134390760.6 126106047.8 135404196.9 103685669.1 152137884 110273409.4 171648340.8 172140193.3 116105571.5 146899478.2 147027994.1 PC(20:0/18:4(6Z,9Z,12Z,15Z)) 73735701.41 85008674.11 123764021 156184132 148382157.5 157402920.4 156077364.4 142324205.8 139809558.5 127358595.5 75333791.91 187528589.6 109038564.3 97253385.31 84902300.72 80127693.46 206118183.7 132116548.1 64005158.08 173312899.8 106011967.6 PC(22:4(7Z,10Z,13Z,16Z)/16:0) 91384710.93 65957951.06 22607254.09 86401788.53 63896543.72 64727813.13 78685229.42 78160822.05 88526007.87 85816319.96 60053958.34 56824729.7 94265928.94 59842946.78 96579021.66 69902690.4 221683644.3 105922050.7 66172823.83 61548230.41 198452159.8 PC(18:1(11Z)/20:3(5Z,8Z,11Z)) 44948100.37 52523765.37 39124343.59 83782749.2 94806736.97 74167583.11 94082430.34 31465398.77 92412078.92 93151051.69 49274559 67803082.73 53245963.07 81183471.37 34541126.65 105907602.3 152821713.3 59645850.16 79446331.53 57242162.01 98392618.81 PC(18:1(9Z)/20:3(8Z,11Z,14Z)) 31560439.18 30153477.59 23631471.29 25378450.43 18189945.38 14644468.8 20860144.55 20796006 24758195.4 25597767.95 8036804.731 14885659.71 17282883.26 26453589.17 23144974.37 27972117.82 20732439.36 45483107.71 25193501.09 10037739.8 37074466.18 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 16731400.76 17917748.05 22047223.11 20822675.89 27350406.13 17219850.62 18539206.22 19459275 19426733.12 15095463.12 23577074.73 27063527.82 15975193.87 22529706.12 37902360.39 38589031.12 22398258.52 22015587.65 15406209.63 19700885.41 20576004.49 PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) 20297305.66 33688599.54 54856934.06 44614406.01 69172539.81 47020112.59 47547309.61 38517836.69 43441016.89 80193625.27 135371213.5 44414364.08 19132308.87 44296462.55 96774634.71 97531289.16 111040871.5 106692843.8 33974053.72 147189282.5 23810133.9 PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z)) 51510643.1 59002966.85 38886993.11 35628694.72 43638656.14 80070741.95 46043154.18 47472151.12 52205267.37 42090284.91 59671026.94 29197338.61 47992167.94 35182865.88 147524515.5 84624608.94 39967285.28 66140684.04 67996438.66 45089414.53 45050320.3 PC(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)) 11950573.77 13245233.92 12569132.86 10251958.5 12752212.29 28002360.9 12499101.13 13407313.16 12498145.03 11891583.15 14092777.53 17817474.17 11806870.1 11077416.44 14960393.86 32353376.93 14388436.35 10968465.75 11237988.65 36057051.44 15244887.61 PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z)) 28288112.57 86336945.13 40483920.75 37238776.51 52871657.38 48108860.63 38366933.8 37202239.7 37198103.83 31412376.6 31962541.6 41242803.52 28653835.55 30668967.5 61917861.52 30450123.65 52384826.47 54355204.19 30593563.99 51335371.33 30161226.59 PC(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)) 25790625.6 21258378.51 27888404.69 16118659.42 25087540.71 23002774.18 25486279.72 23544597.41 23477044.99 15312550.55 23216598.39 20206999.28 17039740.73 16274225.69 24271081.81 21039826.06 33475407.87 19412912.21 27333822.53 20921371.89 26206886.28 PC(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)) 29280028.05 28998495.28 22202085.31 18974898.12 21363562.78 23849047.3 19098219.42 21374350.89 18967095.78 17531721.18 33193142.96 23929007.08 17419411.49 16523116.71 27142813.95 35804774.64 23772050.22 27344958.98 16392420.66 18637404.02 22418900.28 PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) 27544064.45 45807799.13 26137800.46 24556631.74 23379515.97 29733723.64 26753359.52 26837197.74 25060789 19112509.64 25393105.54 25223896.15 18558307.94 17752380.34 42868200.7 22522686.7 27790061.77 23556884.8 21919260.45 30650469.75 25679283.56 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time (min) m/z (MS2, Da) Pubchem CID KEGG ID Glycine 12.58 76.0400 750|3339|5257127 C00037 2-Methylimidazole 12.20 83.0609 12749 C19261 Diketene 1.17 85.0284 12661 L-Alanine|Alanine|L-alanine|L-Ala 0.94 90.0550 5950|3343 C00041 5,5-Dimethyl-1-pyrroline 7.08 98.0964 10942349 Diallylamine 11.44 98.0964 31279 N-Methylpiperidine|1-Methylpiperidine 10.28 100.1121 12291 1-Ethylpyrrolidine 12.65 100.1121 81782 L-Homoserine|Homoserine|L-homoserine 1.17 102.0550 12647|3561 C00263 4-Aminobutanoic acid|gamma-Aminobutryic acid|gamma-Aminobutyric acid|gamma-Aminobutyrate|4-Aminobutanoate|4-aminobutyric acid|GABA|gamma-Amino-n-butyric acid|Piperidinic acid|gamma Aminobutyric acid|4-Aminobutyric Acid|4-aminobutyric acid minor|Myricetin-3-Galactoside|Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Kaempferol-7-O-alpha-L-rhamnoside|1-Isothiocyanato-6-(methylsulfonyl)-hexane|Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside|Kaempferol-3-Glucoside-2''-p-coumaroyl|Kaempferol-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside|1-Isothiocyanato-7-(methylsulfinyl)-heptane|Quercetin-3-(6''-malonyl)-Glucoside|Quercetin-3,7-O-alpha-L-dirhamnopyranoside|Isorhamnetin-3-Glucoside-4'-Glucoside|(2R)-2-Hydroxy-2-phenethylglucosinolate|cyanidin-3-O-rhamnoside chloride|D-beta-homophenylalanine-HCl|Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside|Peonidin-3-O-alpha-arabinopyranoside|Kaempferol-3-Glucoside-3''-Rhamnoside|1-Isothiocyanato-9-(methylsulfinyl)-nonane|Peonidin-3-O-beta-galactopyranoside|Cyanidin-3-O-alpha-arabinopyranoside|2',6'-Dihydroxy-4-Methoxychalcone-4'-O-Neohesperidoside|Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside|1-Isothiocyanato-6-(methylsulfinyl)-hexane|Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside|Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside|Quercetin-3-O-glucose-6''-acetate|Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)-5-O-beta-glucopyranoside|Myricetin-3-Xyloside|Kaempferol-3-O-beta-D-glucoside-7-O-alpha-L-rhamnoside|Neodiosmin|Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Disodium Glycerophoshate 5.5-Hydrate|1-Isothiocyanato-8-(methylsulfinyl)-octane|Quercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside|Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)|Isorhamnetin-3-Galactoside-6''-Rhamnoside|D-beta-homoserine|L-alpha-Phosphatidylinositol|Kaempferol-3-(2''-p-coumaroyl)Glucoside--7-Glucoside 0.88 104.1070 119|3628 C00334 4-Hydroxybenzaldehyde 2.78 105.0335 126 C00633 Benzaldehyde 1.88 107.0500 240 C00261 Pyruvic acid|Pyruvate|pyruvic_acid|PyruvicAcid|Pyruvic acid sodium salt|Sodium pyruvate|2-Oxopropanoic acid 0.62 111.0100 1060|3324 C00022 Isobutyric acid|Isobutyrate|2-Methylpropionic acid|Isobutric Acid|2-Methylpropanoate 4.03 111.0400 6590|5612 C02632 3-Propyl-1H-pyrazole 11.29 111.0917 201990 Cytosine 1.17 112.0505 597|3670 C00380 Histamine|histamine|Histamium 0.66 112.0870 774|3678 C00388 8-Azabicyclo[3.2.1]octane 10.41 112.1121 136097 Quinuclidine 10.84 112.1121 Uracil 1.41 113.0350 1174|3406 C00106 Pyridazine-3,6-diol 1.40 113.0346 C18474 Creatinine,anhydrous 0.92 114.0670 588 C00791 L-Serine 13.49 114.0913 5951|617|3365 C00065 Glutaric acid|Glutarate|Glutaric Acid|Glutaric acid (Not validated)|1,5-Pentanedioic acid|Pentandioic acid 1.83 115.0390 743|3772 C00489 Dihydrouracil|5,6-Dihydrouracil|Hydrouracil 1.15 115.0500 649|3718 C00429 Heptanal 0.06 115.1123 8130 C14390 4-Heptanone 14.82 115.1123 31246 Dl-Proline 1.15 116.0712 614 C16435 L-Ornithine 0.81 116.0706 6262|389|3377 C00077 Indole|2,3-Benzpyrrole 5.06 118.0650 798 C00463 L-Norvaline 2.13 118.0860 439575|65098 C01799 D-Valine 0.91 118.0863 C16436 Dl-Norvaline|Norvaline|L-Norvaline 1.13 118.0860 439575 C01799 beta-Hydroxyisovaleric acid|3-Hydroxyisovaleric acid|3-Hydroxy-3-methyl Butyric Acid|3-hydroxy-3-methylbutanoic acid|3-OH-isovaleric acid 5.05 119.0728 69362 beta-Methylstyrene 5.61 119.0855 252325 4-Methylstyrene 4.28 119.0855 12161 Phenylethanolamine 2.19 120.0808 1000 C02735 2-Hydroxyphenethylamine|2-Amino-1-Phenylethanol|Phenylethanolamine|2-Amino-1-phenylethanol 1.95 120.0810 1000 C02735 Isoindoline 3.18 120.0808 422478 Tyramine 1.14 121.0648 5610|3766 C00483 Benzoic acid 0.56 123.0400 243|3480 C00539|C00180 Benzoic acid|Sodium Benzoate|benzoic_acid|benzoic acid|Benzoate|Benzeneformic acid|Aromatic acid 1.23 123.0440 243|3480 C00539|C00180 3,3'-Iminodipropionitrile|Bis-(2-Cyanoethyl)-Amine 11.34 124.0870 8149 L-Histidinol 12.22 124.0870 165271|776 C00860 2-Octenal 14.28 127.1118 6427080|5283324 Chloromethyl chloroformate 13.55 128.9505 62754 trans-Aconitate 1.17 129.0182 444212|309|5390 C02341 Galactitol 2.37 129.0546 11850|453|5460044 C01697|C01507 Pyroglutamic acid 1.13 130.0499 7405|499|439685 C01879 Octylamine|1-Octylamine 2.60 130.1590 4875 C01740 Cinnamic acid 1.88 131.0489 5372954|444539|8784 C10438 3-Guanidinopropionic acid 4.02 131.0690 67701 C03065 Creatine|creatine|Creatine,anhydrous 0.99 132.0770 586|3594 C00300 Dl-Norleucine 1.42 132.1019 9475 D-Leucine 1.74 132.1025 439524 C01570 Alanine betaine 1.86 132.1025 78265175 Beta-Leucine|b-Leucine 2.70 132.1019 439734|5499 C02486 p-Tolyl isocyanate|4-Tolyl Isocyanate 2.72 133.0528 Pyridoxine 2.70 134.0600 1054|3608 C00314 3-Hydroxynorvaline 12.67 134.0812 65097 Isochroman 5.62 135.0804 Creatinine 0.79 136.0478 588|4049 C00791 p-Octopamine|Octopamine|DL-Octopamine|dl-Octopamine|octopamine 1.20 136.0760 440266|4581 C04227 1-Methylnicotinamide|1-Methylnicotinamide - 30.00 Ev|1-Methylnicotinamide - 40.00 Ev|1-Methylnicotinamide - 50.00 Ev|1-Methylnicotinamide - 60.00 Ev|1-Methylnicotinamide - 70.00 Ev|Trigonellinamide|3-Carbamoyl-1-methylpyridinium|1-Methylnicotinamide chloride|1-methylnicotinamide 0.83 137.0710 457 C02918 Trigonelline 1.03 138.0550 5570|4250|25046596 C01004 Urocanic acid 0.85 139.0502 736715|1178|4043 C00785 5-Methylpyrazine-2-carboxylic Acid 1.15 139.0502 122831 Norvaline 0.97 140.0680 65098|439575|4949|824 C01826|C01799 Cyclopentamine 7.05 142.1590 7608 2,2,6,6-Tetramethylpiperidine 8.43 142.1590 trans,trans-Muconic acid|trans-trans-Muconic acid|trans, trans - muconic acid 13.77 143.0339 5356793 1-Naphthylamine 2.26 143.0735 8640 C14790 Indole-3-ethanol 2.31 144.0808 10685|4206 C00955 Tryptamine 2.53 144.0808 1150|3688 C00398 Proline betaine|proline_betaine 0.85 144.1020 115244 C10172 Ethephon 11.65 144.9816 C18399 Triacetic acid 1.37 145.0496 C01757 2,3-dimethylbut-2-enedioic acid 1.37 145.0495 10262 2-ethylbut-2-enedioic acid 1.47 145.0495 1-Hydroxyisoquinoline|Isoquinolone 3.50 146.0600 10284 C06324 Spermidine 0.67 146.1650 1102|3609|9539 C00315 L-Glutamine|Glutamine|L-glutamine|L-Gln|Levoglutamide|Glutamine (L)|L-(+)-glutamine|glutamine dehydrated 1.00 147.0760 5961|3364 C00064 Amino leucine 0.74 147.1128 253356 Dl-3,4-Dihydroxymandelic acid 10.50 149.0237 85782 C05580 3,4 Dihydroxymandelate 10.85 149.0230 85782 C05580 Phthalic anhydride 12.07 149.0230 6811 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 1.88 149.0600 873|4423 C01198 Anisole, p-propenyl- 5.82 149.0961 Pyridoxal|Pyridoxal (Vitamin B6)|pyridoxal|Pyridoxal hydrochrolide|PL-HCl|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde|PyridoxalAIF 1.66 150.0550 1050|3549 C00250 Homocysteine thiolactone 0.87 150.0583 107712 N-Methyl-2-pyridone-5-carboxamide (Nudifloramide)|N1-Methyl-2-pyridone-5-carboxamide|Nudifloramide 1.57 153.0659 69698 C05842 Citral 14.04 153.1274 8843 3,7-Dimethyl-2,6-octadienal 14.62 153.1274 10-Hydroxydecanoate 0.23 153.1270 74300|5726 C02774 2,4-Decadienal 14.29 153.1274 16899|5283349 5-Aminolevulinic acid 1.50 154.0496 137 C00430 D-Histidine|Histidine|L-Histidine|L-Histidine from METLIN|(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid 0.93 156.0770 773 C00768 Pempidine 11.48 156.1747 6603 4-hydroxy Nonenal|4-Hydroxynonenal 4.49 157.1223 5283344 Homostachydrine 1.17 158.1176 441447 C08283 2,2,6,6-tetramethylpiperidin-1-ol 5.00 158.1539 1,5-Naphthalenediamine 2.21 159.0917 16720 C19463 2-Quinolinylmethanol|2-Hydroxymethylquinoline 1.94 160.0757 73196 4-Amino-1-naphthol 1.61 160.0757 17815 N-Isovaleroylglycine 2.48 160.0970 546304 Dl-2-Aminooctanoic acid|2-Aminocaprylic acid 2.68 160.1332 69522 2-Ethyl-3-hydroxy-2,4,4-trimethyloxazolidine 1.27 160.1332 125626 N(6)-Methyllysine|N6-Methyl-lysine 0.72 161.1284 164795 C02728 alpha-Aminoadipate 10.08 162.0761 92136 C00956 L-2-Aminoadipic acid|DL-2-Aminoadipic acid|Aminoadipic acid|alpha-Aminoadipate|Aminoadipate|a-Aminoadipate|alpha-Aminoadipic Acid|L-a-Aminoadipic acid|2-Aminoadipic acid 10.43 162.0761 92136|469|4207 C00956 L-2-Aminoadipic acid 2.19 162.0761 92136|469 C00956 alpha-Aminoadipic Acid 10.69 162.0761 92136|469 C00956 2-Aminoadipic acid 12.59 162.0761 469|92136 C00956 Aminoadipate 11.03 162.0760 469|92136 C00956 Aminoadipic acid 11.59 162.0766 92136|469 C00956 CHEBI:39547 1.01 162.1120 10917 C00318 2-(2-Butoxyethoxy)ethanol 3.84 163.1329 4-Hydroxycinnamic acid 3.10 165.0546 637542|322 C00811 2-Hydroxy cinnamic acid|2-Hydroxycinnamic acid|o_coumaric acid|2-Hydroxycinnamic acid, predominantly trans|o-Coumarate|Trans-Ortho-Coumaric Acid|o-Coumaric acid|2-Coumaric acid 1.43 165.0546 637540|4905 C01772 2-Hydroxycinnamic acid 1.21 165.0550 637540|11968 C01772 L-Methionine sulfoxide 1.16 166.0540 158980|847 C02989 Ethyl 3-aminobenzoate 2.15 166.0863 11400 C18090 Ethenzamide|2-Ethoxybenzamide|Ortho-Ethoxybenzamide 1.81 166.0863 Indoleacrylic acid|3-Indoleacrylic acid|NL3680000|3-Indoleacrylic acidAIF: CE0|3-Indoleacrylic acidAIF: CE10|3-Indoleacrylic acidAIF: CE30 2.27 170.0600 5375048 Imidazoleacetic acid|4-Imidazoleacetic Acid|4-Imidazoleacetate|Imidazole-4-acetic acid|Imidazole-4-acetate|IMAC 5.09 171.0140 96215 C02835 Hexanoyl glycine|Hexanoylglycine|Gly-C6:0|1773416 3.26 174.1125 99463 Indole-3-acetamide 1.73 175.0866 397|5661 C02693 Xylitol|Ribitol|D-Xylitol|Xylitol - 20.00 Ev|Xylitol - 30.00 Ev|Xylitol - 40.00 Ev|Xylitol - 50.00 Ev|Xylitol - 60.00 Ev|Xylitol - 70.00 Ev|xylitol 0.90 175.1190 6912 C00379|C00474 DL-Arginine|Arginine|L-Arginine monohydrochloride|Argamine|L(+)-Arginine|L-Arginine 1.10 175.1190 232 C02385 7-Amino-4-methylcoumarin|4-methyl-7-aminocoumarin|2599_7-Amino-4-methylcoumarin 3.58 176.0706 92249 C01386 Ethylenediamine-N,N'-diacetic acid 1.43 177.0870 Serotonin|serotonin|5-Hydoxytryptamine hydrochloride|5-Hydroxytryptamine|Serotonin hydrochloride|3-(2-Aminoethyl)-1H-Indol-5-Ol|5-Hydoxytryptamine 1.75 177.1020 5202|4041 C00780 Glufosinate 0.82 182.0577 4794 C05042 2-Amino-3-hydroxy-3-phenylpropanoic acid|2-amino-3-hydroxy-3-phenylpropanoic acid 1.18 182.0812 94134 Tyrosine 1.66 182.0812 1153|6057 C01536|C00082 Phosphocholine|Phosphocholine Chloride|Phosphocholine Chloride - 30.00 Ev|Phosphocholine Chloride - 40.00 Ev|Phosphocholine Chloride - 50.00 Ev|Phosphocholine Chloride - 60.00 Ev|Phosphocholine Chloride - 70.00 Ev|Phosphorylcholine|O-Phosphocholine|Choline phosphate 7.02 184.0730 1014 C00588 Phosphocholine 6.59 184.0730 1014|135437 C00588 Phosphorylcholine|O-Phosphocholine 6.41 184.0739 3867|1014 C00588 Tributylamine|1-Butanamine, N,N-dibutyl- 4.63 186.2220 7622 3-Indoleacrylic acid 2.60 188.0710 5375048 N-Heptanoylglycine|Gly-C7:0 3.64 188.1280 10932172 gamma-Glutamylacetamide 0.97 189.0870 76082401 Vasicine 1.80 189.1022 Nepsilon,Nepsilon,Nepsilon-Trimethyllysine 0.76 189.1600 159659|440120 C03793 Indole-3-methyl acetate|Methyl Indole-3-Acetate|methyl_indole_3_acetate|methyl 2-(1H-indol-3-yl)acetate|158031|IAA METHYL ESTER 3.95 190.0860 74706 Indole-3-methyl acetate 4.26 190.0860 74706 2,4-Dimethoxyquinazoline 1.89 191.0815 4206565 5-Methoxyindole-2-carboxylic acid 3.65 192.0655 20401 Pentedrone 4.85 192.1383 57501499 DEET 10.79 192.1380 4284 C10935 N-Phenylacetylglycine|Phenylacetylglycine|Phenaceturic acid|Phenaturic Acid|phenaceturic aciid 2.99 194.0818 68144 C05598 Ethyl L-phenylalanate 1.60 194.1176 102688 5,6-Dihydroxy-2-methylaminotetralin 1.89 194.1176 38005 butamben 1.75 194.1176 24433 C07875 Butyl 4-aminobenzoate 14.34 194.1176 C07875 4-(Butylamino)benzoic acid 14.11 194.1176 95946 ferulic acid|trans-Ferulic Acid|Ferulate|4_Hydroxy_3MethoxyCinnamicAcid_Ferulic|TransFerulicAcid|trans-4-Hydroxy-3-methoxycinnamate|(E)-Ferulic acid|3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoicacid|4-Hydroxy-3-Methoxycinnamic Acid|3-Hydroxy-4-Methoxycinnamic Acid|Ferrulate|(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid 3.23 195.0650 445858|4664 C01494 Butylparaben|Butyl Parahydroxybenzoate|Butyl Paraben|0395_Butylparaben|Butyl Para Hydroxy Benzoate|Butyl 4-Hydroxybenzoate 5.96 195.1020 7184 (2S)-2-(4-Chloroanilino)propanoic acid 4.94 200.0473 2757760 dodecanamide 7.92 200.2009 14256 C13831 Capryloylglycine|Gly-C8:0|Capryloyl Glycine 4.24 202.1440 84290 alpha-D-Glucose 0.81 203.0526 79025 C00267 Mannose 0.78 203.0530 18950|24749|185698 C00936 O-Acetylcarnitine 1.07 204.1230 1 Triethyl phosphate 3.71 205.0600 6535 D(+)-Tryptophan|D-Tryptophan|L-Tryptophan|Tryptophan|D-(+)-tryptophan 2.26 205.0970 9060 C00525 benzylidene thiazolidinedione 4.81 206.0270 Indolelactic acid 3.37 206.0812 676157|92904 C02043 N-Acetylphenylalanine 3.16 208.0966 74839|2000|6328 C03519 Kynurenine 1.85 209.0920 161166|3622|846 C01718|C00328 D-Kynurenine 2.92 209.0921 C01718 Citrulline 0.75 214.0590 9750|833|3621 C00327 N,N-Dimethyldodecylamine 4.94 214.2529 8168 Tetradecylamine 5.24 214.2530 Isocitrate 1.28 215.0162 1198|3605 C00311 Citric acid 0.86 215.0160 311|3458|19782904 C00158 Ethyl 3-(N-butylacetamido)propionate 4.03 216.1590 104150 C18830 Propionyl-L-carnitine|Propionylcarnitine|C3Propionyl-L-carnitine 1.23 218.1390 188824|107738 C03017 Propionyl-L-carnitine|Propionylcarnitine 1.59 218.1393 188824|107738 C03017 Sebacic acid 2.91 225.1100 5192|10475 C08277 lysine phosphoester 2.27 227.0791 76500745 n-Pentadecylamine|Pentadecylamine 5.37 228.2686 17386 L-prolyl-L-leucine 1.20 229.1547 3527720 N,N,N-Trimethyl-L-alanyl-L-proline betaine 1.43 229.1552 134218393 Butenylcarnitine 1.43 230.1392 53481699 Butyrylcarnitine|C4Butyryl-L-carnitine|Butyryl-carnitine 2.02 232.1540 213144 C02862 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 4.42 234.1125 1370 Aceturic acid|Acetylglycine|N-Acetylglycine|acetyl_glycine 0.97 235.0920 10972 Artemisic acid 6.74 235.1700 578305|10922465 N-Lactoylphenylalanine 3.24 238.1070 11075454 Pentaethylene glycol 2.06 239.1489 62551 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 1.95 242.1000 988 Dioctylamine|dimethyl(tetradecyl)amine 5.47 242.2842 3094 Hexadecylamine 5.96 242.2842 8926 2-Methylbutyroylcarnitine 2.66 246.1705 6426901 N-acetyl-tryptophan 3.23 247.1077 2002|700653 3-Hydroxybutyrylcarnitine 1.22 248.1490 71464477 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 3.76 255.0650 5281708|12394 CID:5281708 C10208 C75 trans 4.94 255.1591 Palmitelaidic acid|(E)-Hexadec-9-enoic acid|9-Trans-Palmitelaidic acid 6.39 255.2320 5282745 9-Hexadecenoic acid, (9Z)-|palmitoleic acid|cis-9-Hexadecenoic acid|Palmitoleic acid 6.30 255.2320 4668 sn-Glycero-3-phosphocholine|sn-Glycero-3-phosphocholine 1:1 cadmium chloride adduct 0.95 258.1107 439285 C00670 L-Hexanoylcarnitine|Caproylcarnitine|C6Hexanoyl-L-Carnitine|Hexanoyl-L-Carnitine|Hexanoylcarnitine|Hexanoyl-carnitine; AIF; CE0; CorrDec|Hexanoyl-carnitine; AIF; CE10; CorrDec|Hexanoyl-carnitine; AIF; CE30; CorrDec|Hexanoyl-carnitine; AIF; CE0; MS2Dec|Hexanoyl-carnitine; AIF; CE10; MS2Dec|Hexanoyl-carnitine; AIF; CE30; MS2Dec 3.00 260.1860 3246938 Pirimicarb 1.82 261.1322 31645|13261 C11079 Pesticide3_Pirimicarb_C11H18N4O2_2-(Dimethylamino)-5,6-dimethyl-4-pyrimidinyl dimethylcarbamate 2.09 261.1322 31645 C11079 Succinylcarnitine 1.29 262.1291 131802075 3-Hydroxyisovalerylcarnitine 1.57 262.1654 53915061 Octadeca-9,11-dienoic acid|Conjugated linoleic acid (9E,11E) 8.26 263.2370 thymidine 1.88 265.0790 5789|1134 C00214 Anisomycin 4.76 266.1387 2199 C11281 Adenosine 1.31 268.1040 60961|3512|191 C00212 Delmopinol 4.68 272.2584 57337 5C-aglycone 3.48 273.1122 3082405 3-Hydroxyhexanoylcarnitine 1.90 276.1811 9(S)-HOTrE|(9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid|9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid|Eicosanoids_9-HOTrE_|9-HOTrE 6.40 277.2160 13917187|6439873 C16326 9,12-Octadecadiynoic Acid 5.65 277.2162 1931 Mono-ethylhexylphthalate|Phthalic acid Mono-2-ethylhexyl Ester|Monoethylhexyl phthalic acid|Mono-2-ethylhexyl phthalate|MEHP|phthalic acid mono-2-ethylhexylester 0.30 279.1591 20393 C03343 12,13-EpOME|12(13)-Epoxy-9Z-octadecenoic acid|12(13)-EpOME-[d4] 6.25 279.2320 5356421 C14826 Fructosylvaline 0.85 280.1391 59121301 9Z,12E-octadecadienoic acid 9.17 281.2475 3931 8,12-octadecadienoic acid 6.82 281.2475 122193 Oleamide 9.23 282.2797 5283387|1930|5353370 C19670 (2S,3R)-2-Amino-4-octadecene-3-ol 10.15 284.2948 73200720 Spisulosine 5.79 286.3105 21888542 Octanoylcarnitine|C8Octanoyl-L-Carnitine|Octanoyl-L-Carnitine|L-Octanoylcarnitine|Octanoyl-carnitine; AIF; CE10; CorrDec|Octanoyl-carnitine; AIF; CE30; CorrDec|Octanoyl-carnitine; AIF; CE0; MS2Dec|Octanoyl-carnitine; AIF; CE10; MS2Dec|Octanoyl-carnitine; AIF; CE30; MS2Dec 3.76 288.2170 11953814 C02838 3-Methylglutarylcarnitine|O-3-methylglutarylcarnitine 1.96 290.1600 128145 Catechin|(±)-Catechin|(+)-catechin|Epicatechin|Cianidanol|(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Catechin(+)|Catechin |D-(+)-Catechin|(+)-Catechin hydrate|trans-Resveratrol|(+)Catechin 2.04 291.0850 9064 C06562 13-HOTrE 5.95 293.2120 10469728|16061072 Lidofenin 2.46 295.1289 42963 A-12(13)-EpODE 6.40 295.2273 16061061 13-OxoODE|13-Keto-9Z,11E-octadecadienoic acid|Eicosanoids_13-oxoODE_ 6.84 295.2260 6446027 C14765 9(10)-EpODE 5.71 295.2273 16061060 9(S)-HOTrE 4.36 295.2268 13917187|53394275 C16326 Phloretin 0.78 297.0700 4788 C00774 (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol|NCGC00263645-02_C11H15N5O3S_5'-Methylthioadenosine|5'-Methylthioadenosine|MeSAdo|Methylthioadenosine|Adenosine + C2H5S|Vitamin L2|5'-Deoxy-5'-Methylthioadenosine 2.17 298.0970 149 Sphingosine 5.41 300.2897 31270|5280335|5353955 C00319 D-Erythro-dihydrosphingosine|Sphinganine|D-erythro-Dihydrosphingosine764-22-7|D-erythro-Sphinganine|Dihydrosphingosine|DErySphinganine|D-erythro-Dihydrosphingosine764-22-7 M+H|Sphinganine (d18:0) 5.30 302.3059 91486|4094 C00836 8-HETE 6.92 303.2310 5283154|11976122 C14776 Cis-8,11,14,17-Eicosatetraenoic acid|.omega.-3 Arachidonic acid|FA 20:4 9.00 305.2470 11722594 Fructoselysine 0.65 309.1670 18546378|131751634 C16488 trans-EKODE-(E)-Ib 6.22 311.2217 53394018|5283007 MG(0:0/16:0/0:0)|2-monopalmitin|2-Palmitoylglycerol 8.84 313.2743 123409 C13856 2,3-dihydroxypropyl hexadecanoate 8.99 313.2730 9-Decenoylcarnitine 4.13 314.2331 53481651 Di-deacetyl adrogolide 1.43 316.1366 44212156 Decanoylcarnitine|Decanoyl-L-carnitine|C10Decanoyl-L-Carnitine|O-decanoylcarnitine|Decanoyl-carnitine; AIF; CE0; CorrDec|Decanoyl-carnitine; AIF; CE10; CorrDec|Decanoyl-carnitine; AIF; CE30; CorrDec|Decanoyl-carnitine; AIF; CE0; MS2Dec|Decanoyl-carnitine; AIF; CE10; MS2Dec|Decanoyl-carnitine; AIF; CE30; MS2Dec 4.36 316.2482 11953821|10245190 C03299 5,8,11,14-Eicosatetraynoic acid 2.81 319.1668 Bilineal 4.89 327.1240 90843149 Arachidonic acid 6.80 327.2327 444899|231|5312542 C00219 Coproporphyrin III 2.13 328.1410 114935 C05770 N-(6-Methoxy-8-quinolyl)-4-toluenesulfonamide 1.25 329.0954 5,8,11-Eicosatrienoic acid|5(Z),8(Z),11(Z)-Eicosatrienoic Acid|cis-5,8,11-Eicosatrienoic acid 8.81 329.2470 5312531 MG(16:0/0:0/0:0) 8.79 331.2848 3084463 C01885 MG(16:0/0:0/0:0)|1-Hexadecanoyl-sn-glycerol|2,3-dihydroxypropyl palmitate 9.02 331.2840 3084463 C01885 Retinoic acid|all-trans-Retinoic acid|Tretinoin|Tretinoin (Aberela) 4.63 333.2060 444795 C00777 (2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate 1.97 335.1238 54541577 N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine|e-64c 0.94 337.1730 2,8-Dihydroxyquinoline-beta-D-glucuronide 2.48 338.0876 53481014 trans-2-Dodecenoylcarnitine 4.60 342.2644 53481671 Melibiose 3.89 343.1200 6602503|440658|11458|872|7769 C05402 Cardenolide 5.56 343.2632 22340795 Lauroylcarnitine 4.93 344.2800 168381 Corticosterone 4.61 347.2220 5753|5753.0 C02140 Corticosterone|50-22-6|4-Pregnene-11 Corticosteron 4.50 347.2220 5753|5753.0 C02140 2'-Deoxyguanosine 5'-Monophosphate 1.10 348.0704 65059|645|135398597 C00362 alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 2.43 349.1834 108046 Befloxatone 1.98 350.1210 5259655 Bufadienolide 5.04 355.2632 12358887 Cholic acid 4.48 355.2630 221493|303 C00695 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 5.19 355.2630 221493|3963|221493.0 C00695 MG(18:2(9Z,12Z)/0:0/0:0)[rac]|MG(18:2(9Z,12Z)/0:0/0:0) 8.43 355.2843 5283469|6436630 C01885 Arachidoyl Ethanolamide|NAE 20:0 6.20 356.3523 3787294 Deoxycholate 6.07 357.2790 222528|440355|222528.0 C04483 Chenodeoxycholic Acid 5.95 357.2788 10133|5645 C02528 Monoolein 9.24 357.3000 5283468|12178130 C01885 Monoolein|1-Oleoyl-Rac-Glycerol|1-Monoolein|Monooleoylglycerol|MAG 9.33 357.3000 5283468|12178130 C01885 MG(18:0/0:0/0:0)|2,3-dihydroxypropyl stearate 10.21 359.3161 15560610 C01885 11-Epicortisol|Cobadex|Hydrocortisone| M+H 4.15 363.2170 3640 Palatinose 4.71 365.1050 3749604|439559|na Lactose 4.14 365.1050 84571|6134|493593|440995 C00243|C01970 Cellobiose 3.43 365.1050 10712|294 C00185|C06422 isomaltulose 2.42 365.1054 439559|3749604 C01742 Polymaltose 14.98 365.1043 303614 D-(+)-Cellobiose 14.07 365.1054 10712|294|439178 C06422 Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 1.22 366.1148 123861 C13761 7alpha-Hydroxycholesterol|7-alpha-hydroxy cholesterol|5-Cholesten-3-beta-7-alpha-diol 10.53 367.3360 107722 C03594 3, 5-Tetradecadiencarnitine 4.89 368.2801 Cholesterol 11.53 369.3520 5997|304|11025495 C00187 Cholestan-3-One|Cholestan-3-one, (5.alpha.)-|coprostan-3-one 12.26 369.3510 85881 cis-5-Tetradecenoylcarnitine 5.16 370.2957 22833575 C14Tetradecanoyl-L-Carnitine|Tetradecanoyl-L-Carnitine|Myristoyl-carnitine; AIF; CE0; CorrDec|Myristoyl-carnitine; AIF; CE10; CorrDec|Myristoyl-carnitine; AIF; CE30; CorrDec|Myristoyl-carnitine; AIF; CE0; MS2Dec|Myristoyl-carnitine; AIF; CE10; MS2Dec|Myristoyl-carnitine; AIF; CE30; MS2Dec|Myristoyl-carnitine; LC-tDDA; CE10|Myristoyl-carnitine; LC-tDDA; CE20|Myristoyl-carnitine; LC-tDDA; CE30|Myristoyl-carnitine; LC-tDDA; CE40 5.45 372.3108 53477791 (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 6.13 373.2740 122340 C17644 Cervonoyl ethanolamide 5.16 373.2743 53245830 C13828 (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 4.44 373.2740 122340 C17644 (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 4.68 373.2740 122340 C17644 Vincamine 2.84 377.1800 5668|15376 C09251 Sphingosine-1-phosphate 5.59 380.2550 5283560 C06124 Netoglitazone 1.22 382.0908 204109 Sphinganine-phosphate|Sphinganine 1-phosphate 5.81 382.2728 644260 C01120 Desmosterol 10.76 385.3470 439577 C01802 Cholate 4.48 391.2840 221493|3963|221493.0 C00695 Bile acid|cholic acid|Cholic acid|3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid sodium salt|(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid|Sodium Cholate Hydrate 5.04 391.2840 303 Dioctyl phthalate 4.48 391.2843 8343|8346 C03690|C14227 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 5.14 394.2952 122327 MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0) 5.34 396.3108 16019980 C01885 9-Hexadecenoylcarnitine 5.61 398.3270 Epristeride 4.71 400.2846 14507058 7-Hydroxy-4-cholesten-3-one|7alpha-Hydroxycholest-4-en-3-one|7a-Hydroxy-cholestene-3-one|7-alpha-hydroxy-4-cholesten-3-one|7alpha-hydroxycholest-4-en-3-one 10.92 401.3420 123743 C05455 Gardenoside 4.32 405.1391 100058 Astromicin 7.03 406.2660 2248 Durandro 8.50 413.3050 6012 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole 5.86 415.2110 13989914 HT-2 Toxin 11.46 425.2170 520286|10093830 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 5.03 426.3214 122340 C17644 3-Octadec-9-enoyloxy-4-(trimethylazaniumyl)butanoate 6.23 426.3578 166951 Oleoyl L-carnitine|Oleoyl-L-Carnitine|Oleoyl-carnitine; AIF; CE0; CorrDec|Oleoyl-carnitine; AIF; CE10; CorrDec|Oleoyl-carnitine; AIF; CE30; CorrDec|Oleoyl-carnitine; AIF; CE0; MS2Dec|Oleoyl-carnitine; AIF; CE10; MS2Dec|Oleoyl-carnitine; AIF; CE30; MS2Dec|Oleoyl-carnitine; LC-tDDA; CE10|Oleoyl-carnitine; LC-tDDA; CE20|Oleoyl-carnitine; LC-tDDA; CE30|Oleoyl-carnitine; LC-tDDA; CE40 6.33 426.3580 46907933 C18Octadecanoyl-L-Carnitine|Stearoylcarnitine|Stearoyl-carnitine; AIF; CE0; CorrDec|Stearoyl-carnitine; AIF; CE10; CorrDec|Stearoyl-carnitine; AIF; CE30; CorrDec|Stearoyl-carnitine; AIF; CE0; MS2Dec|Stearoyl-carnitine; AIF; CE10; MS2Dec|Stearoyl-carnitine; AIF; CE30; MS2Dec|Stearoyl-carnitine; LC-tDDA; CE10|Stearoyl-carnitine; LC-tDDA; CE20|Stearoyl-carnitine; LC-tDDA; CE30|Stearoyl-carnitine; LC-tDDA; CE40 6.87 428.3734 52922056 Niranthin|6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole|6-[3-[(3,4-Dimethoxyphenyl)Methyl]-4-Methoxy-2-(Methoxymethyl)Butyl]-4-Methoxy-1,3-Benzodioxole 5.57 437.1940 13989914 Esculeogenin A 5.83 448.3421 72812536 [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate|LPE 16:0 6.55 454.2928 C04438|C05973 LPE 16:0 6.44 454.2934 C04438|C05973 Adenylosuccinic acid 1.50 464.0820 447145|195 C03794 taurochenodeoxycholic acid 3.93 464.2840 387316 C05465 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 4.97 464.2830 2733768 C05463 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 4.75 464.2830 387316 C05465 Taurodeoxycholic acid 4.15 464.2840 2733768 C05463 LysoPC(14:0/0:0)|1-Myristoyl-sn-glycero-3-phosphocholine 5.80 468.3080 460604 C04230|C04233 LysoPC(P-16:0/0:0)|1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine 7.53 480.3440 10917802 C04230|C04233 Yersiniabactin 5.24 482.1240 136771248 LysoPC(15:0/0:0)|1-Pentadecanoyl-sn-glycero-3-phosphocholine|1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 6.40 482.3230 24779458 C04230 LysoPC(16:1(9Z)/0:0) 6.61 494.3247 24779461 C04230 PC(16:0/0:0) 7.69 496.3400 86554 C00157 1-Palmitoylphosphatidylcholine|LysoPhosphatidylcholine_16_0|PC(16:0_0:0) - 1-hexadecanoyl-sn-glycero-3-phosphocholine|PC(16:0/0:0)|LPC 16:0|(2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium 7.12 496.3398 86554 C00157|C04230|C04233 (2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium 7.54 496.3400 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 4.97 500.3050 2733768 C05463 LysoPC(P-18:0/0:0)|1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine 8.32 508.3750 24779527 C04230 1-heptadecanoyl-sn-glycero-3-phosphocholine|LysoPC(17:0/0:0)|1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 7.90 510.3560 24779463 C04230 Cer(d18:0/14:0) 9.23 512.5038 10255824 C12126 Taurocholate 3.58 516.3000 8959|6675|7544 C05122 taurocholic acid 4.20 516.2980 6675 C05122 LysoPC(18:4(6Z,9Z,12Z,15Z)/0:0) 6.15 516.3090 52924047 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 4.92 518.3247 24779469 C04230|C04233 LysoPC(18:3(6Z,9Z,12Z)/0:0) 5.98 518.3247 52924045 C04230 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 6.79 520.3403 11005824 C04230|C04233 LysoPC(18:1(11Z)/0:0) 7.33 522.3560 53480465 C04230 1-Stearoyl-Sn-Glycerol-3-Phosphocholine|LysoPC(18:0/0:0)|1-Octadecanoyl-sn-glycero-3-phosphocholine|1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine|1-Stearoyl-sn-glycero-3-phosphocholine|LPC(18:0)|Lyso-PC 18:0 9.40 524.3700 497299 C04230 2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 3.63 538.2810 6675 C05122 Taurocholic acid|2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid|TaurocholicAcid|Taurocholic Acid|Taurocholate|N-Choloyltaurine|2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid|Taurocholic acid 4.25 538.2810 6675|7544 C05122 1-acyl-PAF 5.22 538.3503 1363 C16-Ceramide|Ceramide (18:1/16:0)|N-(hexadecanoyl)-sphing-4-enine|N-Palmitoyl-D-erythro-Sphingosine 9.28 538.5194 Cer(d18:0/16:0) 9.96 540.5351 5283572 C12126 LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 6.00 542.3247 11757087 C04230 LysoPC(20:4(8Z,11Z,14Z,17Z)/0:0) 6.49 544.3403 53480469 C04230 LysoPC(20:3(5Z,8Z,11Z)/0:0) 4.82 546.3560 53480467 C04230|C04233 LysoPC(20:3(8Z,11Z,14Z)/0:0) 5.10 546.3560 52924055 C04230|C04233 LysoPC(20:2(11Z,14Z)/0:0) 8.25 548.3716 52924053 C04230 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 5.33 550.3867 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) 7.50 560.3110 16081932|1.6081932E7 C04230|C04233 Cer(d18:1/16:0)|Cer(d18:1/16:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]hexadecanamide|N-Palmitoyl-D-erythro-Sphingosine|N-[1.3-dihydroxyoctadec-4-en-2-yl]hexadecanamide|Ceramide (d18:1/16:0)|Ceramide (18:1/16:0) 8.68 560.5024 5283564 C00195 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 6.59 568.3403 10415542 C04230 LysoPC(22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 6.75 570.3560 53480473 C04230 LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 7.12 570.3560 53480475 C04230 LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) 7.52 572.3716 52924039 C04230 2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine|1-Palmitoyl-2-glutaryl phosphatidylcholine 7.17 610.3710 11365502 SM(d18:0/16:1(9Z)) 6.43 703.5754 53481781 C00550 SM(d18:1/16:0)|[M-CH3] SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|[M+Formate]- SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|[M+OAc]- SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|SM(d18:1_16:0) - (2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium|(2-{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium 7.12 703.5749 9939941 C00550 1,2-dipalmitoyl-sn-glycero-3-PC|PC(16:0/16:0)|1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine|[M-CH3]- PC(16:0_16:0) - (2-{[2.3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium|[M+OAc]- PC(16:0_16:0) - (2-{[2.3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium|(2-{[2.3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium 9.20 734.5710 452110 C00157 PC(14:0/18:0)|1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine 9.06 734.5700 131150 C00157 PC(20:3(5Z,8Z,11Z)/14:0) 9.90 756.5543 53478943 C00157 PC(14:1(9Z)/20:2(11Z,14Z)) 8.77 756.5543 52922280 C00157 PC(18:3(9Z,12Z,15Z)/16:0) 9.10 756.5538 52922833 C00157 PC(16:0/18:3(9Z,12Z,15Z)) 8.43 756.5543 24778702 C00157 Arg-Pro-Pro-Gly-Phe-Ser-Pro 2.33 757.3991 4223795 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 10.32 758.5720 5287971 C00157 PC(16:1(9Z)/18:1(9Z))|PC(16:1_18:1) - (2-{[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium|[M+Oac]- PC(16:1_18:1) - (2-{[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium|[M-CH3]- PC(16:1/18:1) - (2-{[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium 9.88 758.5700 24778767 C00157 PC(16:1(9Z)/18:1(11Z)) 7.68 758.5700 24778766 C00157 PC(14:0/20:2(11Z,14Z)) 8.12 758.5700 52922228 C00157 PC(18:1(11Z)/16:1(9Z)) 6.80 758.5700 53478719 C00157 PC(14:1(9Z)/20:1(11Z)) 5.72 758.5700 52922278 C00157 PC(20:1(11Z)/14:1(9Z)) 6.15 758.5700 52923095 C00157 PC(18:1(9Z)/16:1(9Z)) 6.36 758.5700 24778935 C00157 PC(20:2(11Z,14Z)/14:0) 5.50 758.5700 52923153 C00157 PC(18:2(9Z,12Z)/16:0) 5.04 758.5700 24778972 C00157 PC(18:3(6Z,9Z,12Z)/P-18:1(9Z)) 8.96 766.5751 53478829 C00157 PC(18:3(6Z,9Z,12Z)/P-18:0) 9.76 768.5907 53478825 C00157 PC(18:2(9Z,12Z)/P-18:1(9Z)) 9.11 768.5907 53478805 C00157 PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) 10.69 780.5543 53479341 C00157 PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0) 10.46 780.5543 53479275 C00157 PC(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)) 9.47 780.5543 52922785 C00157 PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)) 9.26 780.5543 52922903 C00157 PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)) 7.41 780.5538 53479065 C00157 PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) 7.88 780.5538 53478681 C00157 PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) 8.81 780.5543 53478855 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) 9.03 780.5543 52923341 C00157 PC(20:4(5Z,8Z,11Z,14Z)/16:1(9Z)) 8.36 780.5538 52923283 C00157 PC(22:4(7Z,10Z,13Z,16Z)/14:0) 10.36 782.5700 52923613 C00157 PC(18:1(9Z)/18:3(6Z,9Z,12Z)) 10.84 782.5694 52922685 C00157 PC(14:0/22:4(7Z,10Z,13Z,16Z)) 12.66 782.5694 52922238 C00157 PC(16:0/20:4(8Z,11Z,14Z,17Z)) 11.61 782.5694 53478669 C00157 PC(18:1(11Z)/18:3(9Z,12Z,15Z)) 12.23 782.5694 53478727 C00157 PC(18:2(9Z,12Z)/18:1(11Z)) 9.01 784.5856 53478785 C00157 PC(22:2(13Z,16Z)/14:1(9Z)) 10.04 784.5851 52923553 C00157 PC(18:3(6Z,9Z,12Z)/18:0) 8.34 784.5856 52922781 C00157 PC(20:3(5Z,8Z,11Z)/16:0) 7.85 784.5856 53478949 C00157 PC(16:0/20:3(5Z,8Z,11Z)) 7.19 784.5851 24778715 C00157 PC(18:1(11Z)/18:2(9Z,12Z))|PC(18:1_18:2) - trimethyl(2-{[3-[octadec-11-enoyloxy]-2-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M+OAc]- PC(18:1_18:2) - trimethyl(2-{[3-[octadec-11-enoyloxy]-2-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M-CH3]- PC(18:1_18:2) - trimethyl(2-{[3-[octadec-11-enoyloxy]-2-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium 7.54 784.5851 53478723 C00157 PC(18:2(9Z,12Z)/18:1(9Z))|[M-CH3]- PC(18:2_18:1) - trimethyl(2-{[2-[octadec-9-enoyloxy]-3-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azaniu|trimethyl(2-{[2-[octadec-9-enoyloxy]-3-[octadeca-9.12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium 6.75 784.5856 52922727 C00157 PC(20:2(11Z,14Z)/16:1(9Z)) 7.37 784.5856 52923163 C00157 PC(20:3(8Z,11Z,14Z)/16:0) 6.13 784.5856 52923221 C00157 PC(18:1(11Z)/18:1(9Z)) 9.51 786.6013 53478721 C00157 PC(22:2(13Z,16Z)/14:0) 10.61 786.6013 52923551 C00157 PC(18:1(9Z)/18:1(9Z)) 8.41 786.6007 10350317|6437081 C00157 PC(18:1(11Z)/18:1(11Z)) 8.03 786.6013 24778895 C00157 PC(18:1(9Z)/18:1(11Z))|PC(18:1_18:1) - trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M+OAc]- PC(18:1_18:1) - trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium|[M-CH3]- PC(18:1_18:1) - trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium 6.83 786.6013 53478765 C00157 PC(20:2(11Z,14Z)/16:0) 6.15 786.6013 52923161 C00157 PC(20:1(11Z)/16:1(9Z)) 5.91 786.6013 52923103 C00157 PC(18:2(9Z,12Z)/18:0) 5.21 786.6013 C00157 PC(22:1(13Z)/14:1(9Z)) 12.59 786.6013 53479167 C00157 PC(18:0/18:2(9Z,12Z))|1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine|[M-CH3]- PC(18:0_18:2) - trimethyl(2-{[2-[octadeca-9.12-dienoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium|trimethyl(2-{[3-[octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium|trimethyl(2-{[2-[octadeca-9.12-dienoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium 12.36 786.6020 6441487 C00157 PC(P-18:1(11Z)/20:3(8Z,11Z,14Z)) 9.60 794.6064 53480761 C00157 PC(20:3(8Z,11Z,14Z)/P-18:1(9Z)) 8.03 794.6064 53479031 C00157 PC(20:3(8Z,11Z,14Z)/P-18:1(11Z)) 8.94 794.6064 53479029 C00157 PC(20:4(5Z,8Z,11Z,14Z)/P-18:0) 8.48 794.6064 53479051 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z)) 7.47 806.5700 53479125 C00157 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) 8.59 806.5700 24779131 C00157 PC(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z)) 7.00 806.5694 53478963 C00157 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 8.37 806.5700 53479349 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)) 7.69 806.5694 24779080 C00157 PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) 6.54 806.5694 24778979 C00157 PC(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))|1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 6.03 806.5694 6441886 C00157 PC(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)) 7.64 808.5851 53478787 C00157 PC(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)) 6.65 808.5856 52922745 C00157 PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z)) 10.46 808.5856 52923623 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0) 10.01 808.5856 52923351 C00157 PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z))|PC(16:0_22:5) - (2-{[2-[docosa-4.7.10.13.16-pentaenoyloxy]-3-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium|[M-CH3]- PC(16:0_22:5) - (2-{[2-[docosa-4.7.10.13.16-pentaenoyloxy]-3-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium 7.21 808.5851 24778735 C00157 PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) 9.55 808.5856 53479071 C00157 PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 8.36 808.5851 24778860 C00157 PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z)) 9.08 808.5851 24778737 C00157 PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 8.61 808.5851 52923293 C00157 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) 8.85 808.5856 53479347 C00157 PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) 7.41 808.5856 53479281 C00157 PC(16:0/22:4(7Z,10Z,13Z,16Z)) 10.51 810.6007 24778732 C00157 PC(20:3(8Z,11Z,14Z)/18:1(9Z)) 10.65 810.6007 52923233 C00157 PC(20:3(8Z,11Z,14Z)/18:1(11Z)) 8.74 810.6013 53479009 C00157 PC(20:4(8Z,11Z,14Z,17Z)/18:0) 9.83 810.6013 53479067 C00157 PC(20:4(5Z,8Z,11Z,14Z)/18:0) 8.52 810.6007 52923291 C00157 PC(20:0/18:4(6Z,9Z,12Z,15Z)) 8.28 810.6007 52923071 C00157 PC(22:4(7Z,10Z,13Z,16Z)/16:0) 8.05 810.6013 52923621 C00157 PC(18:1(11Z)/20:3(5Z,8Z,11Z)) 7.43 810.6013 53478737 C00157 PC(18:1(9Z)/20:3(8Z,11Z,14Z)) 6.03 810.6007 52922697 C00157 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 10.08 834.6007 52923691 C00157 PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) 9.43 834.6007 53479355 C00157 PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z)) 8.99 834.6007 53479287 C00157 PC(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)) 7.71 834.6007 53478973 C00157 PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z)) 8.76 834.6007 53479289 C00157 PC(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)) 8.54 834.6007 52923635 C00157 PC(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)) 7.84 834.6007 53478975 C00157 PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) 8.09 834.6007 52923253 C00157 METABOLITES_END #END