{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003281","ANALYSIS_ID":"AN005375","PROJECT_ID":"PR002033","VERSION":"1","CREATED_ON":"June 21, 2024, 9:11 am"},

"PROJECT":{"PROJECT_TITLE":"Phosphate availability conditions caspofungin tolerance, capsule attachment and titan cell formation in Cryptococcus neoformans","PROJECT_SUMMARY":"There is a pressing need for new antifungal drugs to treat invasive fungal diseases. Unfortunately, the echinocandin drugs that are fungicidal against other important fungal pathogens are ineffective against Cryptococcus neoformans, the causative agent of life-threatening meningoencephalitis in immunocompromised people. Contributing mechanisms for echinocandin tolerance are emerging with connections to calcineurin signaling, the cell wall, and membrane composition. In this context, we discovered that a defect in phosphate uptake impairs the tolerance of C. neoformans to the echinocandin caspofungin.","INSTITUTE":"Life Sciences Institute, The University of British Columbia","LAST_NAME":"Alcazar Magana","FIRST_NAME":"Armando","ADDRESS":"2350 Health Sciences Mall","EMAIL":"armando.alcazarmagana@ubc.ca","PHONE":"5416097172"},

"STUDY":{"STUDY_TITLE":"Phosphate availability conditions caspofungin tolerance, capsule attachment and titan cell formation in Cryptococcus neoformans","STUDY_SUMMARY":"There is a pressing need for new antifungal drugs to treat invasive fungal diseases. Unfortunately, the echinocandin drugs that are fungicidal against other important fungal pathogens are ineffective against Cryptococcus neoformans, the causative agent of life-threatening meningoencephalitis in immunocompromised people. Contributing mechanisms for echinocandin tolerance are emerging with connections to calcineurin signaling, the cell wall, and membrane composition. In this context, we discovered that a defect in phosphate uptake impairs the tolerance of C. neoformans to the echinocandin caspofungin.","INSTITUTE":"University of British Columbia","DEPARTMENT":"Life Sciences Institute","LAST_NAME":"Alcazar Magana","FIRST_NAME":"Armando","ADDRESS":"2350 Health Sciences Mall","EMAIL":"armando.alcazarmagana@ubc.ca","NUM_GROUPS":"8","TOTAL_SUBJECTS":"28","STUDY_TYPE":"Metabolomics and lipidomics","PHONE":"5416097172"},

"SUBJECT":{"SUBJECT_TYPE":"Fungi","SUBJECT_SPECIES":"Cryptococcus neoformans"},
"SUBJECT_SAMPLE_FACTORS":[
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],
"COLLECTION":{"COLLECTION_SUMMARY":"The analysis was performed with cells grown overnight in YPD, transferred to MM at 30°C, and normalized to an OD600 of 2 with 0 mM or 250 mM Pi. After 24 h of incubation, 2 ml of cells were transferred (normalized to an OD600 of 2) into a 2 mL microcentrifuge tube. For metabolomics, cells were grown overnight in YPD, transferred into LIM (with 2.5 mM Pi) with iron (using dH2O instead of low iron water) for 24 h. 5х107 cells were transferred into LIM (low iron, low Pi), LIM (low iron, 20 mM Pi), LIM (iron, low Pi) and LIM (iron, 20 mM Pi) for 6h. 3.5х107 cells were collected into a 2 mL microcentrifuge tube. Cells were centrifuged at 13,000 rpm, 4oC for 10 min, washed three times with ice-cold nanopure water. Lipid extraction was performed using a biphasic system of cold methanol, methyltert-butyl ether (MTBE), and H2O, as described with some modifications (Matyash, et al., 2008)","SAMPLE_TYPE":"Fungal cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"The analysis was performed with cells grown overnight in YPD, transferred to MM at 30°C, and normalized to an OD600 of 2 with 0 mM or 250 mM Pi."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Lipid extraction was performed using a biphasic system of cold methanol, methyltert-butyl ether (MTBE), and H2O, as described with some modifications (Matyash, et al., 2008)."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"A novel method optimized for highly polar compounds was used to analyze samples using Hydrophilic Interaction Liquid Chromatography (HILIC)","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Bruker Impact II","COLUMN_NAME":"Agilent InfinityLab Poroshell 120 HILIC-Z column (2.7 µm particle size, 150 x 2.1 mm)","SOLVENT_A":"100% water; 0.1% formic acid; 10 mM ammonium acetate; 5 µM medronic acid","SOLVENT_B":"90% acetonitrile/10% water ; 0.1% formic acid; 10 mM ammonium acetate; 5 µM medronic acid","FLOW_GRADIENT":"the initial condition of 90% B was held for 2 minutes, followed by a linear gradient to 40% B over 6 minutes, then maintained at 40% B for 2 minutes, returned to 90% B over 1.1 minutes, and equilibrated for 4.9 minutes, resulting in a total run time of 16 minutes","FLOW_RATE":"0.3 ml/min","COLUMN_TEMPERATURE":"30"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Bruker Impact HD","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Raw data processing of metabolites employed Progenesis QI™ (V3.0.7600.27622) software with the METLIN™ plugin (V1.0.7642.33805)"},

"MS_METABOLITE_DATA":{
"Units":"Rel Abundance",

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iron-20Pi-6h_D":"454.9332489"},{"Metabolite":"5''-N-Methylcarboxamidoadenosine","QC1":"839.7002307","QC2":"850.223382","QC3":"813.838158","QC4":"777.5621207","QC5":"911.6789893","H99-iron-6h_A":"1077.364559","H99-iron-6h_B":"956.8092264","H99-iron-6h_C":"1399.702494","H99-iron-6h_D":"1190.949296","H99-iron-20Pi-6h_A":"1251.662613","H99-iron-20Pi-6h_B":"1246.832654","H99-iron-20Pi-6h_C":"1111.46465","H99-iron-20Pi-6h_D":"686.8947285","H99-iron-24h_A":"734.448824","H99-iron-24h_B":"587.578264","H99-iron-24h_C":"535.9048372","H99-iron-24h_D":"576.7105011","H99-iron-20Pi-24h_A":"408.6956425","H99-iron-20Pi-24h_B":"1184.180091","H99-iron-20Pi-24h_C":"879.8365534","H99-iron-20Pi-24h_D":"857.4040678","H99-no iron-6h_A":"1057.703857","H99-no iron-6h_B":"929.4481167","H99-no iron-6h_C":"841.7769606","H99-no iron-6h_D":"971.6860672","H99-no iron-20Pi-6h_A":"648.2960022","H99-no iron-20Pi-6h_B":"485.0037737","H99-no iron-20Pi-6h_C":"989.1952655","H99-no 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iron-20Pi-6h_D":"4467.396433"},{"Metabolite":"XANTHINE","QC1":"306.449874","QC2":"314.8402199","QC3":"377.1673497","QC4":"492.5339256","QC5":"772.7212341","H99-iron-6h_A":"1768.326831","H99-iron-6h_B":"1065.191514","H99-iron-6h_C":"1819.746256","H99-iron-6h_D":"736.1758567","H99-iron-20Pi-6h_A":"937.2613258","H99-iron-20Pi-6h_B":"486.4025035","H99-iron-20Pi-6h_C":"204.3157361","H99-iron-20Pi-6h_D":"244.1784203","H99-iron-24h_A":"119.5854696","H99-iron-24h_B":"330.3249005","H99-iron-24h_C":"226.7103537","H99-iron-24h_D":"150.0188645","H99-iron-20Pi-24h_A":"352.155079","H99-iron-20Pi-24h_B":"405.8529008","H99-iron-20Pi-24h_C":"1139.003924","H99-iron-20Pi-24h_D":"428.9154049","H99-no iron-6h_A":"505.9644864","H99-no iron-6h_B":"584.7311625","H99-no iron-6h_C":"701.4808401","H99-no iron-6h_D":"1378.312613","H99-no iron-20Pi-6h_A":"364.3099585","H99-no iron-20Pi-6h_B":"282.4055048","H99-no iron-20Pi-6h_C":"335.8728081","H99-no iron-20Pi-6h_D":"578.8225689"}],

"Metabolites":[{"Metabolite":"1-Heneicosanoyl-glycero-3-phosphoserine","Adducts":"M-H","Formula":"C27H54NO9P","m/z":"566.35","Retention time (min)":"1.00","Isotope Distribution":"100 - 29 - 9.78 - 1.65"},{"Metabolite":"5''-N-Methylcarboxamidoadenosine","Adducts":"M-H","Formula":"C11H14N6O4","m/z":"293.10","Retention time (min)":"4.82","Isotope Distribution":"100 - 12.5 - 2.2 - 0.29"},{"Metabolite":"Acetylserine","Adducts":"M-H","Formula":"C5H9NO4","m/z":"146.05","Retention time (min)":"2.17","Isotope Distribution":"100 - 4.19"},{"Metabolite":"Adenylosuccinate","Adducts":"M-H, M+Na-2H","Formula":"C14H18N5O11P","m/z":"462.07","Retention time (min)":"5.70","Isotope Distribution":"100 - 15.8 - 2.21"},{"Metabolite":"ADP","Adducts":"M-H, M+Na-2H","Formula":"C10H15N5O10P2","m/z":"426.02","Retention time (min)":"5.65","Isotope Distribution":"100 - 13 - 2.22 - 0.234"},{"Metabolite":"ADP-ribose","Adducts":"M-H, M+Na-2H","Formula":"C15H23N5O14P2","m/z":"558.06","Retention time (min)":"5.53","Isotope Distribution":"100 - 18.2 - 3.37"},{"Metabolite":"Aspartyl-Arginine","Adducts":"M+Na-2H","Formula":"C10H19N5O5","m/z":"310.11","Retention time (min)":"2.35","Isotope Distribution":"100 - 14.4 - 3.07 - 2.13 - 0.344 - 0.0944"},{"Metabolite":"Azelaic acid","Adducts":"M-H","Formula":"C9H16O4","m/z":"187.10","Retention time (min)":"0.71","Isotope Distribution":"100 - 10.9 - 0.986 - 0.152"},{"Metabolite":"Caffeine 13C3 (ISTD)","Adducts":"M-H2O-H","Formula":"C8H10N4O2","m/z":"178.07","Retention time (min)":"4.70","Isotope Distribution":"100 - 18.2"},{"Metabolite":"CerP 19:1;2O/16:0","Adducts":"M-H","Formula":"C35H70NO6P","m/z":"630.49","Retention time (min)":"0.71","Isotope Distribution":"100 - 43 - 10.7 - 2.35 - 0.446"},{"Metabolite":"CerP 19:1;2O/18:0","Adducts":"M-H","Formula":"C37H74NO6P","m/z":"658.52","Retention time (min)":"0.71","Isotope Distribution":"100 - 43.6 - 11.1 - 2.03 - 0.264 - 0.0561"},{"Metabolite":"CITRATE","Adducts":"M-H","Formula":"C6H8O7","m/z":"191.02","Retention time (min)":"5.39","Isotope Distribution":"100 - 7 - 1.68 - 0.132"},{"Metabolite":"CYSTATHIONINE","Adducts":"M-H, M+Na-2H","Formula":"C7H14N2O4S","m/z":"221.06","Retention time (min)":"5.77","Isotope Distribution":"100 - 11.6 - 6.65 - 2.32"},{"Metabolite":"D-FRUCTOSE","Adducts":"M-H","Formula":"C6H12O6","m/z":"179.06","Retention time (min)":"2.94","Isotope Distribution":"100 - 7.57"},{"Metabolite":"D-GLUCOSE-6-PHOSPHATE","Adducts":"M-H2O-H","Formula":"C6H13O9P","m/z":"241.01","Retention time (min)":"4.29","Isotope Distribution":"100 - 6.99 - 1.74 - 0.174"},{"Metabolite":"D-Phenylalanine-d5 (ISTD)","Adducts":"M-H","Formula":"C9H11NO2","m/z":"169.10","Retention time (min)":"1.74","Isotope Distribution":"100 - 10.8 - 1.38 - 0.154"},{"Metabolite":"FAHFA 18:2/18:1","Adducts":"M-H, M+Na-2H","Formula":"C36H64O4","m/z":"559.47","Retention time (min)":"0.71","Isotope Distribution":"100 - 40.4"},{"Metabolite":"FAHFA 34:1","Adducts":"M-H, M+Na-2H","Formula":"C34H64O4","m/z":"535.47","Retention time (min)":"0.71","Isotope Distribution":"100 - 37.8 - 36.9 - 8.4"},{"Metabolite":"Ferulic Acid-d3 (ISTD)","Adducts":"M-H","Formula":"C10H10O4","m/z":"196.07","Retention time (min)":"0.80","Isotope Distribution":"100 - 12.4 - 2.07 - 0.339"},{"Metabolite":"GALACTITOL","Adducts":"M-H2O-H, M-H","Formula":"C6H14O6","m/z":"181.07","Retention time (min)":"2.37","Isotope Distribution":"100 - 8.2 - 1.75 - 0.341"},{"Metabolite":"Glucoheptonic acid","Adducts":"M-H","Formula":"C7H14O8","m/z":"225.06","Retention time (min)":"3.93","Isotope Distribution":"100 - 8.79 - 2.43 - 0.282 - 0.068 - 0.0509"},{"Metabolite":"GLUCONIC ACID","Adducts":"M-H2O-H, M-H","Formula":"C6H12O7","m/z":"195.05","Retention time (min)":"3.86","Isotope Distribution":"100 - 8.48 - 2.23 - 0.128"},{"Metabolite":"GLUCOSAMINE 6-PHOSPHATE","Adducts":"M-H","Formula":"C6H14NO8P","m/z":"258.04","Retention time (min)":"5.45","Isotope Distribution":"100 - 1.62"},{"Metabolite":"Glucose 1-phosphate","Adducts":"M-H","Formula":"C6H13O9P","m/z":"259.02","Retention time (min)":"5.10","Isotope Distribution":"100 - 7.39 - 2.08 - 0.0772"},{"Metabolite":"GLUCURONIC ACID","Adducts":"M-H","Formula":"C6H10O7","m/z":"193.03","Retention time (min)":"4.73","Isotope Distribution":"100 - 7.02"},{"Metabolite":"Glucuronic acid 1-phosphate","Adducts":"M-H, M+Na-2H","Formula":"C6H11O10P","m/z":"273.00","Retention time (min)":"6.15","Isotope Distribution":"100 - 7.07 - 1.71"},{"Metabolite":"GLUTAMINE","Adducts":"M-H2O-H, M-H","Formula":"C5H10N2O3","m/z":"145.06","Retention time (min)":"4.21","Isotope Distribution":"100 - 6.93 - 1.43 - 0.0865"},{"Metabolite":"Glycerophosphoglycerol","Adducts":"M-H","Formula":"C6H15O8P","m/z":"245.04","Retention time (min)":"4.39","Isotope Distribution":"100 - 7.47 - 1.8 - 0.124"},{"Metabolite":"Glycerophosphoinositol","Adducts":"M-H","Formula":"C9H19O11P","m/z":"333.06","Retention time (min)":"5.37","Isotope Distribution":"100 - 13.1 - 3.48 - 0.359 - 0.0545"},{"Metabolite":"Glycerylphosphorylethanolamine","Adducts":"M-H","Formula":"C5H14NO6P","m/z":"214.05","Retention time (min)":"4.93","Isotope Distribution":"100 - 7.28 - 1.67 - 0.196 - 0.0236"},{"Metabolite":"GUANOSINE 5''-MONOPHOSPHATE","Adducts":"M-H, M+Na-2H","Formula":"C10H14N5O8P","m/z":"362.05","Retention time (min)":"5.14","Isotope Distribution":"100 - 13.5 - 2.9 - 0.522"},{"Metabolite":"Histidine glutamate","Adducts":"M-H","Formula":"C11H16N4O6","m/z":"299.10","Retention time (min)":"2.59","Isotope Distribution":"100 - 12.4 - 2.87 - 0.374"},{"Metabolite":"Hydroxydecanoic acid","Adducts":"M-H","Formula":"C10H20O3","m/z":"187.13","Retention time (min)":"0.79","Isotope Distribution":"100 - 10.9 - 10.1 - 0.126"},{"Metabolite":"Hydroxyglutarate","Adducts":"M-H2O-H, M-H","Formula":"C5H8O5","m/z":"147.03","Retention time (min)":"2.13","Isotope Distribution":"100 - 8.23 - 1.53"},{"Metabolite":"Hydroxyoctadecenoic acid","Adducts":"M-H2O-H, M-H","Formula":"C18H34O3","m/z":"279.23","Retention time (min)":"0.71","Isotope Distribution":"100 - 22.8"},{"Metabolite":"ISOCITRIC ACID","Adducts":"M-H","Formula":"C6H8O7","m/z":"191.02","Retention time (min)":"4.82","Isotope Distribution":"100 - 7.67 - 1.63"},{"Metabolite":"Isopropylmalic acid","Adducts":"M-H2O-H, M-H","Formula":"C7H12O5","m/z":"175.06","Retention time (min)":"1.01","Isotope Distribution":"100 - 9.23 - 2.56 - 0.574"},{"Metabolite":"LPA 16:0","Adducts":"M-H","Formula":"C19H39O7P","m/z":"409.24","Retention time (min)":"0.83","Isotope Distribution":"100 - 39.8 - 11.5"},{"Metabolite":"LPA 18:2","Adducts":"M-H","Formula":"C21H39O7P","m/z":"433.23","Retention time (min)":"0.83","Isotope Distribution":"100 - 24.3"},{"Metabolite":"LPE 16:0","Adducts":"M-H","Formula":"C21H44NO7P","m/z":"452.28","Retention time (min)":"0.84","Isotope Distribution":"100 - 27.5 - 4.75 - 1.74"},{"Metabolite":"LPE 18:2","Adducts":"M-H","Formula":"C23H44NO7P","m/z":"476.28","Retention time (min)":"1.05","Isotope Distribution":"100 - 26.5"},{"Metabolite":"L-Phenylalanine","Adducts":"M-H","Formula":"C9H11NO2","m/z":"164.07","Retention time (min)":"1.73","Isotope Distribution":"100 - 11.7 - 0.728"},{"Metabolite":"LPS 16:0","Adducts":"M-H, M+Na-2H","Formula":"C22H44NO9P","m/z":"496.27","Retention time (min)":"0.84","Isotope Distribution":"100 - 29.5 - 6.37 - 2.55 - 1.39 - 1.21"},{"Metabolite":"LysoPE(14:1/0:0)","Adducts":"M-H2O-H","Formula":"C19H38NO7P","m/z":"404.22","Retention time (min)":"0.74","Isotope Distribution":"100 - 27.7 - 5.41 - 1.96 - 0.797 - 0.642"},{"Metabolite":"LysoPE(18:1/0:0)","Adducts":"M-H","Formula":"C23H46NO7P","m/z":"478.29","Retention time (min)":"0.84","Isotope Distribution":"100 - 28 - 18.2 - 2.46 - 0.422"},{"Metabolite":"Malic acid","Adducts":"M-H","Formula":"C4H6O5","m/z":"133.01","Retention time (min)":"2.31","Isotope Distribution":"100 - 5.46 - 1.37"},{"Metabolite":"Maltitol","Adducts":"M-H","Formula":"C12H24O11","m/z":"343.12","Retention time (min)":"4.09","Isotope Distribution":"100 - 13.7 - 3.12 - 0.386"},{"Metabolite":"Maltoheptaose","Adducts":"M-H","Formula":"C42H72O36","m/z":"1151.37","Retention time (min)":"6.28","Isotope Distribution":"100 - 50.4 - 20.4 - 3.64"},{"Metabolite":"Maltohexaose","Adducts":"M-H","Formula":"C36H62O31","m/z":"989.32","Retention time (min)":"6.11","Isotope Distribution":"100 - 43.2"},{"Metabolite":"MANNOSE 6-PHOSPHATE","Adducts":"M-H","Formula":"C6H13O9P","m/z":"259.02","Retention time (min)":"5.46","Isotope Distribution":"100 - 7.67 - 2.07 - 0.099"},{"Metabolite":"Methionine-methyl-D3 (ISTD)","Adducts":"M-H","Formula":"C5H11NO2S","m/z":"151.06","Retention time (min)":"2.13","Isotope Distribution":"100 - 6.76 - 5.24 - 0.487 - 0.0966 - 0.0321"},{"Metabolite":"METHYLCITRATE","Adducts":"M-H2O-H, M-H","Formula":"C7H710O7","m/z":"205.04","Retention time (min)":"4.81","Isotope Distribution":"100 - 8.48 - 2.01 - 0.16 - 0.0888"},{"Metabolite":"Methylnicotinamide","Adducts":"M-H2O-H","Formula":"C8H10N2O","m/z":"131.06","Retention time (min)":"0.84","Isotope Distribution":"100 - 18.4 - 2.15 - 0.235"},{"Metabolite":"myo-Inositol","Adducts":"M-H, M+Na-2H","Formula":"C6H12O6","m/z":"179.06","Retention time (min)":"3.91","Isotope Distribution":"100 - 7.71"},{"Metabolite":"N-Acetyl-asparagine","Adducts":"M-H","Formula":"C6H10N2O4","m/z":"173.06","Retention time (min)":"2.83","Isotope Distribution":"100 - 12.6 - 5.09 - 0.524"},{"Metabolite":"N-Acetyl-L-glutamic acid","Adducts":"M-H","Formula":"C7H11NO5","m/z":"188.06","Retention time (min)":"1.98","Isotope Distribution":"100 - 10.5 - 2.26 - 0.863 - 0.133 - 0.101"},{"Metabolite":"N-Acetyl-L-glutamine","Adducts":"M-H2O-H, M-H","Formula":"C7H12N2O4","m/z":"187.07","Retention time (min)":"2.62","Isotope Distribution":"100 - 28.6 - 5.34 - 5.84 - 1.15"},{"Metabolite":"NADH","Adducts":"M-H","Formula":"C21H29N7O14P2","m/z":"664.12","Retention time (min)":"5.34","Isotope Distribution":"100 - 25.5 - 5.15"},{"Metabolite":"N-Docosahexaenoyl Alanine","Adducts":"M+Na-2H","Formula":"C25H37NO3","m/z":"420.25","Retention time (min)":"0.71","Isotope Distribution":"100 - 27.9 - 5.28 - 1.24 - 0.142"},{"Metabolite":"NG,NG-Dimethylarginine","Adducts":"M-H","Formula":"C8H18N4O2","m/z":"201.14","Retention time (min)":"5.17","Isotope Distribution":"100 - 10.5 - 1.31"},{"Metabolite":"N-Palmitoyl Cysteine","Adducts":"M-H","Formula":"C14H22O4","m/z":"253.14","Retention time (min)":"0.74","Isotope Distribution":"100 - 16.3 - 2.42"},{"Metabolite":"nucleotide sugars","Adducts":"M-H, M+Na-2H","Formula":"C16H25N5O16P2","m/z":"604.07","Retention time (min)":"6.08","Isotope Distribution":"100 - 20 - 4.31"},{"Metabolite":"OPHTHALMIC ACID","Adducts":"M-H2O-H, M-H, M+Na-2H","Formula":"C11H19N3O6","m/z":"288.12","Retention time (min)":"5.06","Isotope Distribution":"100 - 16.1 - 3.7 - 0.267"},{"Metabolite":"Oxidized glutathione","Adducts":"M-H, M+Na-2H","Formula":"C20H32N6O12S2","m/z":"611.14","Retention time (min)":"6.64","Isotope Distribution":"100 - 27.6 - 14.9 - 3.12 - 0.767 - 0.0681"},{"Metabolite":"Oxododecanedioic acid","Adducts":"M-H","Formula":"C12H20O5","m/z":"243.12","Retention time (min)":"0.91","Isotope Distribution":"100 - 14.9"},{"Metabolite":"Oxoglutaric acid","Adducts":"M-H","Formula":"C5H6O5","m/z":"145.01","Retention time (min)":"1.59","Isotope Distribution":"100 - 6.56 - 1.18"},{"Metabolite":"Palmitic acid","Adducts":"M-H, M+Na-2H","Formula":"C16H32O2","m/z":"255.23","Retention time (min)":"0.71","Isotope Distribution":"100 - 19.1 - 2.11 - 0.167 - 0.0049"},{"Metabolite":"Pantothenic acid","Adducts":"M-H","Formula":"C9H17NO5","m/z":"218.10","Retention time (min)":"1.15","Isotope Distribution":"100 - 11.3 - 1.47 - 0.415"},{"Metabolite":"Pantothenic acid 4''-O-b-D-glucoside","Adducts":"M-H2O-H","Formula":"C15H27NO10","m/z":"362.15","Retention time (min)":"2.37","Isotope Distribution":"100 - 62.4 - 9.73 - 2.08 - 0.415 - 0.138"},{"Metabolite":"PE 34:2","Adducts":"M-H","Formula":"C39H74NO8P","m/z":"714.51","Retention time (min)":"0.81","Isotope Distribution":"100 - 43.9 - 50.1 - 18.7 - 3.53"},{"Metabolite":"PE 36:4","Adducts":"M-H","Formula":"C41H74NO8P","m/z":"738.51","Retention time (min)":"0.79","Isotope Distribution":"100 - 47.9"},{"Metabolite":"PE(18:1/0:0)","Adducts":"M-H","Formula":"C23H46NO7P","m/z":"478.29","Retention time (min)":"1.03","Isotope Distribution":"100 - 24.7 - 9.22 - 0.297"},{"Metabolite":"PE(20:0/PGD1)","Adducts":"M-H2O-H","Formula":"C45H84NO11P","m/z":"826.56","Retention time (min)":"0.79","Isotope Distribution":"100 - 52.5 - 73 - 22.2 - 12.9"},{"Metabolite":"PI 34:1","Adducts":"M-H","Formula":"C43H81O13P","m/z":"835.53","Retention time (min)":"0.96","Isotope Distribution":"100 - 48.3 - 12.6 - 2"},{"Metabolite":"PI 34:1_iso","Adducts":"M-H, M+Na-2H","Formula":"C43H81O13P","m/z":"835.53","Retention time (min)":"0.83","Isotope Distribution":"100 - 46.8 - 13.7 - 3.02 - 0.539 - 0.226"},{"Metabolite":"PI 34:2","Adducts":"M-H","Formula":"C43H79O13P","m/z":"833.52","Retention time (min)":"0.83","Isotope Distribution":"100 - 48.2"},{"Metabolite":"PS 16:0_18:1","Adducts":"M-H","Formula":"C40H76NO10P","m/z":"760.51","Retention time (min)":"0.83","Isotope Distribution":"100 - 45.1 - 11.9 - 2.43 - 0.633 - 0.278 - 0.245"},{"Metabolite":"PS 16:0_18:1_iso","Adducts":"M-H, M+Na-2H","Formula":"C40H76NO10P","m/z":"760.51","Retention time (min)":"0.97","Isotope Distribution":"100 - 44.6 - 12.1 - 2.02 - 0.205"},{"Metabolite":"PS 34:2","Adducts":"M-H","Formula":"C40H74NO10P","m/z":"758.50","Retention time (min)":"0.83","Isotope Distribution":"100 - 45.7"},{"Metabolite":"Quinic acid","Adducts":"M-H","Formula":"C7H12O6","m/z":"191.06","Retention time (min)":"2.95","Isotope Distribution":"100 - 10.9 - 3.06 - 0.246"},{"Metabolite":"Stearic acid","Adducts":"M-H","Formula":"C18H36O2","m/z":"283.26","Retention time (min)":"0.70","Isotope Distribution":"100 - 21.1 - 2.58 - 0.211"},{"Metabolite":"Traumatic Acid","Adducts":"M-H, M+Na-2H","Formula":"C12H20O4","m/z":"227.13","Retention time (min)":"0.71","Isotope Distribution":"100 - 15.6"},{"Metabolite":"Tryptophan","Adducts":"M-H","Formula":"C11H12N2O2","m/z":"203.08","Retention time (min)":"1.89","Isotope Distribution":"100 - 15.8"},{"Metabolite":"UDP-a-D-Galactose","Adducts":"M-H, M+Na-2H","Formula":"C15H24N2O17P2","m/z":"565.05","Retention time (min)":"5.56","Isotope Distribution":"100 - 18.3 - 4.59 - 0.634 - 0.0467"},{"Metabolite":"UDP-Glucuronic Acid","Adducts":"M-H, M+Na-2H","Formula":"C15H22N2O18P2","m/z":"579.03","Retention time (min)":"6.27","Isotope Distribution":"100 - 17.5 - 4.48 - 0.486"},{"Metabolite":"UDP-N-acetyl-D-Glucosamine","Adducts":"M-H, M+Na-2H","Formula":"C17H27N3O17P2","m/z":"606.07","Retention time (min)":"5.46","Isotope Distribution":"100 - 20.9 - 5.61 - 0.775 - 0.113"},{"Metabolite":"UDP-xylose","Adducts":"M-H, M+Na-2H","Formula":"C14H22N2O16P2","m/z":"535.04","Retention time (min)":"5.51","Isotope Distribution":"100 - 32 - 4.1 - 0.294"},{"Metabolite":"URIDINE","Adducts":"M-H","Formula":"C9H12N2O6","m/z":"243.06","Retention time (min)":"1.28","Isotope Distribution":"100 - 11.8"},{"Metabolite":"Uridine 5''-monophosphate","Adducts":"M-H","Formula":"C9H13N2O9P","m/z":"323.03","Retention time (min)":"4.28","Isotope Distribution":"100 - 11.3 - 2.37 - 0.269 - 0.0182"},{"Metabolite":"XANTHINE","Adducts":"M-H","Formula":"C5H4N4O2","m/z":"151.03","Retention time (min)":"1.14","Isotope Distribution":"100 - 13.3 - 3.12"}]
}

}