#METABOLOMICS WORKBENCH Armando_Alcazar_20240612_105742 DATATRACK_ID:4917 STUDY_ID:ST003281 ANALYSIS_ID:AN005375 PROJECT_ID:PR002033 VERSION 1 CREATED_ON June 21, 2024, 9:11 am #PROJECT PR:PROJECT_TITLE Phosphate availability conditions caspofungin tolerance, capsule attachment and PR:PROJECT_TITLE titan cell formation in Cryptococcus neoformans PR:PROJECT_SUMMARY There is a pressing need for new antifungal drugs to treat invasive fungal PR:PROJECT_SUMMARY diseases. Unfortunately, the echinocandin drugs that are fungicidal against PR:PROJECT_SUMMARY other important fungal pathogens are ineffective against Cryptococcus PR:PROJECT_SUMMARY neoformans, the causative agent of life-threatening meningoencephalitis in PR:PROJECT_SUMMARY immunocompromised people. Contributing mechanisms for echinocandin tolerance are PR:PROJECT_SUMMARY emerging with connections to calcineurin signaling, the cell wall, and membrane PR:PROJECT_SUMMARY composition. In this context, we discovered that a defect in phosphate uptake PR:PROJECT_SUMMARY impairs the tolerance of C. neoformans to the echinocandin caspofungin. PR:INSTITUTE Life Sciences Institute, The University of British Columbia PR:LAST_NAME Alcazar Magana PR:FIRST_NAME Armando PR:ADDRESS 2350 Health Sciences Mall PR:EMAIL armando.alcazarmagana@ubc.ca PR:PHONE 5416097172 #STUDY ST:STUDY_TITLE Phosphate availability conditions caspofungin tolerance, capsule attachment and ST:STUDY_TITLE titan cell formation in Cryptococcus neoformans ST:STUDY_SUMMARY There is a pressing need for new antifungal drugs to treat invasive fungal ST:STUDY_SUMMARY diseases. Unfortunately, the echinocandin drugs that are fungicidal against ST:STUDY_SUMMARY other important fungal pathogens are ineffective against Cryptococcus ST:STUDY_SUMMARY neoformans, the causative agent of life-threatening meningoencephalitis in ST:STUDY_SUMMARY immunocompromised people. Contributing mechanisms for echinocandin tolerance are ST:STUDY_SUMMARY emerging with connections to calcineurin signaling, the cell wall, and membrane ST:STUDY_SUMMARY composition. In this context, we discovered that a defect in phosphate uptake ST:STUDY_SUMMARY impairs the tolerance of C. neoformans to the echinocandin caspofungin. ST:INSTITUTE University of British Columbia ST:DEPARTMENT Life Sciences Institute ST:LAST_NAME Alcazar Magana ST:FIRST_NAME Armando ST:ADDRESS 2350 Health Sciences Mall ST:EMAIL armando.alcazarmagana@ubc.ca ST:NUM_GROUPS 8 ST:TOTAL_SUBJECTS 28 ST:STUDY_TYPE Metabolomics and lipidomics ST:PHONE 5416097172 #SUBJECT SU:SUBJECT_TYPE Fungi SU:SUBJECT_SPECIES Cryptococcus neoformans #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 - QC1 Genotype:H99 | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC1_1-15-2024_R-F9_16144 SUBJECT_SAMPLE_FACTORS - QC2 Genotype:H99 | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC2_1-15-2024_R-F9_16152 SUBJECT_SAMPLE_FACTORS - QC3 Genotype:H99 | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC3_1-15-2024_R-F9_16160 SUBJECT_SAMPLE_FACTORS - QC4 Genotype:H99 | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC4_1-15-2024_R-F9_16168 SUBJECT_SAMPLE_FACTORS - QC5 Genotype:H99 | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC5_1-16-2024_R-F9_16176 SUBJECT_SAMPLE_FACTORS - H99-iron-6h_A Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe6A_1-16-2024_R-A1_16174 SUBJECT_SAMPLE_FACTORS - H99-iron-6h_B Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe6B_1-15-2024_R-A2_16164 SUBJECT_SAMPLE_FACTORS - H99-iron-6h_C Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe6C_1-16-2024_R-A3_16180 SUBJECT_SAMPLE_FACTORS - H99-iron-6h_D Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe6D_1-15-2024_R-A4_16170 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-6h_A Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P6A_1-16-2024_R-A5_16177 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-6h_B Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P6B_1-15-2024_R-A6_16161 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-6h_C Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P6C_1-15-2024_R-A7_16156 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-6h_D Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P6D_1-15-2024_R-A8_16154 SUBJECT_SAMPLE_FACTORS - H99-iron-24h_A Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe24A_1-15-2024_R-A9_16145 SUBJECT_SAMPLE_FACTORS - H99-iron-24h_B Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe24B_1-15-2024_R-B1_16163 SUBJECT_SAMPLE_FACTORS - H99-iron-24h_C Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe24C_1-15-2024_R-B2_16149 SUBJECT_SAMPLE_FACTORS - H99-iron-24h_D Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe24D_1-15-2024_R-B3_16147 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-24h_A Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P24A_1-15-2024_R-B4_16155 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-24h_B Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P24B_1-15-2024_R-B5_16153 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-24h_C Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P24C_1-16-2024_R-B6_16181 SUBJECT_SAMPLE_FACTORS - H99-iron-20Pi-24h_D Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells RAW_FILE_NAME(Raw file name)=HFe20P24D_1-15-2024_R-B7_16148 SUBJECT_SAMPLE_FACTORS - H99-no iron-6h_A Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H6A_1-15-2024_R-B8_16157 SUBJECT_SAMPLE_FACTORS - H99-no iron-6h_B Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H6B_1-16-2024_R-B9_16173 SUBJECT_SAMPLE_FACTORS - H99-no iron-6h_C Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H6C_1-15-2024_R-C1_16158 SUBJECT_SAMPLE_FACTORS - H99-no iron-6h_D Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H6D_1-16-2024_R-C2_16182 SUBJECT_SAMPLE_FACTORS - H99-no iron-20Pi-6h_A Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H20P6A_1-15-2024_R-C3_16171 SUBJECT_SAMPLE_FACTORS - H99-no iron-20Pi-6h_B Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H20P6B_1-15-2024_R-C4_16166 SUBJECT_SAMPLE_FACTORS - H99-no iron-20Pi-6h_C Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H20P6C_1-15-2024_R-C5_16172 SUBJECT_SAMPLE_FACTORS - H99-no iron-20Pi-6h_D Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells RAW_FILE_NAME(Raw file name)=H20P6D_1-15-2024_R-C6_16146 SUBJECT_SAMPLE_FACTORS - QCL1 Genotype:QC | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC1_5-12-2023_G-B7_12270 SUBJECT_SAMPLE_FACTORS - QCL2 Genotype:QC | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC2_5-12-2023_G-B7_12276 SUBJECT_SAMPLE_FACTORS - QCL3 Genotype:QC | Treatment:QC | Sample source:Cells RAW_FILE_NAME(Raw file name)=QC3_5-13-2023_G-B7_12282 SUBJECT_SAMPLE_FACTORS - H99-0_A Genotype:H99 | Treatment:0 | Sample source:Cells RAW_FILE_NAME(Raw file name)=H99-0-A_5-12-2023_G-A4_12271 SUBJECT_SAMPLE_FACTORS - H99-0_B Genotype:H99 | Treatment:0 | Sample source:Cells RAW_FILE_NAME(Raw file name)=H99-0-B_5-12-2023_G-A5_12272 SUBJECT_SAMPLE_FACTORS - H99-0_C Genotype:H99 | Treatment:0 | Sample source:Cells RAW_FILE_NAME(Raw file name)=H99-0-C_5-12-2023_G-A6_12273 SUBJECT_SAMPLE_FACTORS - H99-250_A Genotype:H99 | Treatment:250 | Sample source:Cells RAW_FILE_NAME(Raw file name)=H99-250-A_5-12-2023_G-A7_12274 SUBJECT_SAMPLE_FACTORS - H99-250_B Genotype:H99 | Treatment:250 | Sample source:Cells RAW_FILE_NAME(Raw file name)=H99-250-B_5-12-2023_G-A8_12277 SUBJECT_SAMPLE_FACTORS - H99-250_C Genotype:H99 | Treatment:250 | Sample source:Cells RAW_FILE_NAME(Raw file name)=H99-250-C_5-12-2023_G-A9_12278 SUBJECT_SAMPLE_FACTORS - Pho-0_A Genotype:Pho | Treatment:0 | Sample source:Cells RAW_FILE_NAME(Raw file name)=Pho-0-A_5-12-2023_G-B1_12279 SUBJECT_SAMPLE_FACTORS - Pho-0_B Genotype:Pho | Treatment:0 | Sample source:Cells RAW_FILE_NAME(Raw file name)=Pho-0-B_5-13-2023_G-B2_12280 SUBJECT_SAMPLE_FACTORS - Pho-0_C Genotype:Pho | Treatment:0 | Sample source:Cells RAW_FILE_NAME(Raw file name)=Pho-0-C_5-13-2023_G-B3_12283 SUBJECT_SAMPLE_FACTORS - Pho-250_A Genotype:Pho | Treatment:250 | Sample source:Cells RAW_FILE_NAME(Raw file name)=Pho-250-A_5-13-2023_G-B4_12284 SUBJECT_SAMPLE_FACTORS - Pho-250_B Genotype:Pho | Treatment:250 | Sample source:Cells RAW_FILE_NAME(Raw file name)=Pho-250-B_5-13-2023_G-B5_12285 SUBJECT_SAMPLE_FACTORS - Pho-250_C Genotype:Pho | Treatment:250 | Sample source:Cells RAW_FILE_NAME(Raw file name)=Pho-250-C_5-13-2023_G-B6_12286 #COLLECTION CO:COLLECTION_SUMMARY The analysis was performed with cells grown overnight in YPD, transferred to MM CO:COLLECTION_SUMMARY at 30°C, and normalized to an OD600 of 2 with 0 mM or 250 mM Pi. After 24 h of CO:COLLECTION_SUMMARY incubation, 2 ml of cells were transferred (normalized to an OD600 of 2) into a CO:COLLECTION_SUMMARY 2 mL microcentrifuge tube. For metabolomics, cells were grown overnight in YPD, CO:COLLECTION_SUMMARY transferred into LIM (with 2.5 mM Pi) with iron (using dH2O instead of low iron CO:COLLECTION_SUMMARY water) for 24 h. 5х107 cells were transferred into LIM (low iron, low Pi), LIM CO:COLLECTION_SUMMARY (low iron, 20 mM Pi), LIM (iron, low Pi) and LIM (iron, 20 mM Pi) for 6h. CO:COLLECTION_SUMMARY 3.5х107 cells were collected into a 2 mL microcentrifuge tube. Cells were CO:COLLECTION_SUMMARY centrifuged at 13,000 rpm, 4oC for 10 min, washed three times with ice-cold CO:COLLECTION_SUMMARY nanopure water. Lipid extraction was performed using a biphasic system of cold CO:COLLECTION_SUMMARY methanol, methyltert-butyl ether (MTBE), and H2O, as described with some CO:COLLECTION_SUMMARY modifications (Matyash, et al., 2008) CO:SAMPLE_TYPE Fungal cells #TREATMENT TR:TREATMENT_SUMMARY The analysis was performed with cells grown overnight in YPD, transferred to MM TR:TREATMENT_SUMMARY at 30°C, and normalized to an OD600 of 2 with 0 mM or 250 mM Pi. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Lipid extraction was performed using a biphasic system of cold methanol, SP:SAMPLEPREP_SUMMARY methyltert-butyl ether (MTBE), and H2O, as described with some modifications SP:SAMPLEPREP_SUMMARY (Matyash, et al., 2008). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A novel method optimized for highly polar compounds was used to analyze samples CH:CHROMATOGRAPHY_SUMMARY using Hydrophilic Interaction Liquid Chromatography (HILIC) CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Bruker Impact II CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 HILIC-Z column (2.7 µm particle size, 150 x CH:COLUMN_NAME 2.1 mm) CH:SOLVENT_A 100% water; 0.1% formic acid; 10 mM ammonium acetate; 5 µM medronic acid CH:SOLVENT_B 90% acetonitrile/10% water ; 0.1% formic acid; 10 mM ammonium acetate; 5 µM CH:SOLVENT_B medronic acid CH:FLOW_GRADIENT the initial condition of 90% B was held for 2 minutes, followed by a linear CH:FLOW_GRADIENT gradient to 40% B over 6 minutes, then maintained at 40% B for 2 minutes, CH:FLOW_GRADIENT returned to 90% B over 1.1 minutes, and equilibrated for 4.9 minutes, resulting CH:FLOW_GRADIENT in a total run time of 16 minutes CH:FLOW_RATE 0.3 ml/min CH:COLUMN_TEMPERATURE 30 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker Impact HD MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Raw data processing of metabolites employed Progenesis QI™ (V3.0.7600.27622) MS:MS_COMMENTS software with the METLIN™ plugin (V1.0.7642.33805) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Rel Abundance MS_METABOLITE_DATA_START Samples QC1 QC2 QC3 QC4 QC5 H99-iron-6h_A H99-iron-6h_B H99-iron-6h_C H99-iron-6h_D H99-iron-20Pi-6h_A H99-iron-20Pi-6h_B H99-iron-20Pi-6h_C H99-iron-20Pi-6h_D H99-iron-24h_A H99-iron-24h_B H99-iron-24h_C H99-iron-24h_D H99-iron-20Pi-24h_A H99-iron-20Pi-24h_B H99-iron-20Pi-24h_C H99-iron-20Pi-24h_D H99-no iron-6h_A H99-no iron-6h_B H99-no iron-6h_C H99-no iron-6h_D H99-no iron-20Pi-6h_A H99-no iron-20Pi-6h_B H99-no iron-20Pi-6h_C H99-no iron-20Pi-6h_D Factors Genotype:H99 | Treatment:QC | Sample source:Cells Genotype:H99 | Treatment:QC | Sample source:Cells Genotype:H99 | Treatment:QC | Sample source:Cells Genotype:H99 | Treatment:QC | Sample source:Cells Genotype:H99 | Treatment:QC | Sample source:Cells Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-6h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-24h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells Genotype:H99 | Treatment:H99-iron-20Pi-24h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-6h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells Genotype:H99 | Treatment:H99-no iron-20Pi-6h | Sample source:Cells 1-Heneicosanoyl-glycero-3-phosphoserine 1166.034966 923.6103827 736.1851757 592.3220774 607.0969734 742.4394221 838.8702827 886.7558265 1026.134898 565.6669647 214.0298743 666.9270207 251.1099929 1872.763859 717.1188589 729.7918226 1692.746341 831.2997217 260.2084067 231.4701726 900.5012146 1279.199204 853.0360211 924.6650822 613.9882333 337.9921134 283.8048613 693.3736367 454.9332489 5'-N-Methylcarboxamidoadenosine 839.7002307 850.223382 813.838158 777.5621207 911.6789893 1077.364559 956.8092264 1399.702494 1190.949296 1251.662613 1246.832654 1111.46465 686.8947285 734.448824 587.578264 535.9048372 576.7105011 408.6956425 1184.180091 879.8365534 857.4040678 1057.703857 929.4481167 841.7769606 971.6860672 648.2960022 485.0037737 989.1952655 703.5000336 Acetylserine 995.5679576 1114.253164 1211.102041 1580.143596 1971.010619 1680.927664 4764.546364 5986.752533 3065.223078 45.01638104 508.9799166 862.7715501 82.59969075 81.04417107 2401.279174 1626.528366 42.84726366 1655.063713 1522.475028 5263.455381 40.4652013 59.56569 346.1387764 272.4357741 1593.682337 38.87480323 33.14275865 45.54676708 925.7148074 Adenylosuccinate 307.4559686 244.1753876 263.5731161 244.4110592 295.3122653 390.1258463 357.7467172 612.1491023 487.0165117 1030.213798 872.2615608 789.074486 531.6144569 21.01607051 19.85151523 23.66341746 21.36820978 65.8176793 52.14055321 36.163255 28.26063214 683.3761852 415.0800688 349.1977569 448.0496871 527.0056017 302.3833567 811.374918 423.7075597 ADP 2046.876796 1934.225801 1872.323246 1843.920445 2060.21016 2319.080896 2099.15627 3037.972381 2768.813573 3423.715948 3695.856843 3183.780776 2230.906578 1181.690259 951.6188606 1154.686983 1189.049785 1341.888872 1603.900296 1469.691573 1356.402652 2794.387714 2053.085451 2097.854511 2821.711328 2760.466549 2286.883194 3436.027706 2697.609359 ADP-ribose 830.3255443 728.7097225 637.7311161 643.9894369 634.7464574 390.3786572 451.5152277 590.0825254 611.0162148 1168.371294 1749.978483 1849.5304 997.563391 426.6877615 364.1654829 673.2385944 475.9689776 372.9569181 774.5544326 755.2612373 775.5060186 401.2647612 312.9521706 334.3375992 511.8609804 942.3829953 852.9796708 1273.043875 1084.565656 Aspartyl-Arginine 11541.13721 8555.396314 7576.485493 7450.560718 8464.973825 5128.667404 6388.994127 9045.958331 5025.491936 13453.83527 9369.582115 11516.26689 13245.51209 3147.435203 1662.869969 2761.465669 1537.834552 5347.175023 10925.02564 7218.68247 7680.716688 3634.348604 4183.407767 2979.259797 7010.264357 12018.12187 9750.424903 12441.57143 23915.69841 Azelaic acid 1371.086711 1420.45765 1679.710728 2108.20077 3113.389525 3305.195679 1639.146024 2706.546148 1333.941701 4695.016178 5547.818375 3746.41357 2273.958448 1182.802942 1512.431508 755.6330264 995.259931 1258.21992 1514.867567 5176.867857 2346.150688 906.9474392 1686.874224 961.11865 1540.972138 5176.556013 3510.10489 8093.993598 3923.939299 Caffeine 13C3 (ISTD) 331.2425963 268.5390975 257.7485456 233.0942854 252.2559224 196.692453 192.5416755 238.6304205 223.1836555 269.1263991 321.5611526 317.3008383 208.7610342 274.8055948 224.3785705 207.9668383 289.3918238 103.978122 273.7307695 280.4217702 423.8489322 265.337246 227.7119669 201.429066 242.9193621 238.3804989 211.076829 312.642674 339.4329971 CerP 19:1;2O/16:0 8029.238494 5884.029669 4493.271502 2879.171363 2655.530724 2055.723922 2189.052574 1610.262145 2242.93279 4463.699486 5410.666007 5873.731211 7414.014718 10626.22041 5130.760717 11804.58005 11290.55276 6507.605294 7112.604186 3856.501671 10199.3219 4344.586454 3610.745111 5368.364726 3634.797875 6006.982395 5888.350223 4612.253998 7513.601868 CerP 19:1;2O/18:0 8293.541923 5850.87441 4252.049032 2702.423166 2488.974699 2544.3957 2649.311198 1991.669677 2767.986503 3731.130364 4979.35717 5416.893626 5696.462633 9675.113694 4767.102976 10190.18827 9922.308454 5701.396788 6308.072347 3398.977265 9324.923827 5055.204853 4294.870455 5721.578663 3679.334535 4800.834971 4694.045495 3965.761594 6928.700462 CITRATE 270.8212935 385.9338346 512.5212789 801.0051831 1755.270342 6925.315475 3727.712703 10021.43711 6922.238332 3122.921182 3191.225863 873.5394833 61.98061064 193.4488429 330.3611749 174.525222 229.0511538 164.5049734 214.9821521 2272.973495 375.4214785 4148.280504 3159.574866 1300.883536 3698.43704 223.6311532 75.82575185 1713.4947 61.1676686 CYSTATHIONINE 76.33373644 82.00496037 75.06839569 128.6571449 156.9301002 205.6437277 99.43287505 226.0106951 204.3353178 217.4992939 145.5400681 115.9243995 66.18808239 55.51867583 52.83259895 25.66480468 47.87789292 21.95873641 24.21731169 134.6455547 58.30995049 154.6879785 202.9577084 87.63690977 221.0943635 157.000915 104.5133245 209.7473919 84.35413262 D-FRUCTOSE 1367.772666 1331.296476 1532.493379 2104.791823 3149.998677 2050.858453 1132.845761 2307.240583 1777.319247 3177.119993 1640.098506 1164.009367 1302.399401 1453.041519 1426.79542 1204.740712 1568.558133 932.2540349 1340.984007 4338.297073 2132.215126 1711.240582 2183.848724 1326.924686 3722.813243 2788.298963 2138.483006 2743.979052 1337.640681 D-GLUCOSE-6-PHOSPHATE 401.9472932 384.0823519 447.3520579 502.4289729 717.0311469 622.0049211 431.7235323 1102.686413 704.1973135 1937.117072 2021.844151 1667.810417 344.9519466 184.7795604 168.7612767 174.2893361 133.3995215 297.9714183 296.4607969 534.3558383 200.4373263 258.1154636 429.3020614 316.2768004 842.5963497 596.0508262 281.309759 1272.366411 457.4237023 D-Phenylalanine-d5 (ISTD) 7383.940197 7852.994376 9375.931668 13442.71439 20231.80088 14776.46827 5606.465775 10126.79553 9301.071651 25315.42992 8646.483756 5928.77283 8285.042857 11978.66271 9271.965308 7089.448276 11243.63268 8732.36228 6915.41405 21788.20975 9660.097855 11988.03816 25348.04702 12966.90483 26689.42154 17574.05413 14157.36125 18506.31559 4916.799387 FAHFA 18:2/18:1 1187.764653 870.3705252 615.8056292 428.7763825 345.357957 1678.612316 1974.731891 2095.601274 1959.234429 333.643684 2494.315162 1681.844362 356.8348924 759.8746779 638.868184 364.0787961 713.2890262 529.5970085 485.8012046 407.1232921 1034.091539 2948.14184 1630.720774 1869.877295 817.0690896 337.0725394 250.4841393 1039.805821 1626.860024 FAHFA 34:1 1695.892686 1249.530052 935.4640214 548.1509153 526.5776665 1049.526126 1073.315496 899.3137904 1134.546037 599.796279 1821.691203 1655.584062 651.9756474 1510.022667 969.7564015 981.7601001 1592.416495 995.2612084 1016.400729 769.7639684 1894.921352 1772.456397 1186.78091 1399.779814 853.1281714 656.2794093 556.8229486 1083.793903 1954.895442 Ferulic Acid-d3 (ISTD) 3926.886123 3810.63651 4392.460813 6014.295109 8567.574826 8076.33892 2448.189858 4060.607545 3285.441354 14727.13545 6624.525815 3966.960876 6059.091737 5223.733636 3874.289291 2445.107853 5613.331647 4399.101054 2584.247364 8121.170973 5364.907619 6831.116733 11716.03676 6951.662377 13071.64902 11857.4341 8740.814664 11978.06104 3420.440454 GALACTITOL 49149.66774 51062.63989 60655.3326 85579.84029 124435.1902 161094.5954 99229.18013 235179.5983 134248.7031 166340.3184 78256.81834 80003.62397 54924.51786 27940.22145 25634.60317 16617.44552 17392.01517 65016.5617 87590.66263 96841.72829 37213.44103 77878.03516 134269.4582 69251.24984 202880.6348 123887.3479 80790.09965 154093.0866 58044.62891 Glucoheptonic acid 11175.7245 10568.88565 11678.91751 13612.29794 17457.30789 15252.77339 11556.80719 18188.37879 12695.79203 16279.3001 11736.53626 10423.2324 7796.571958 11775.2621 12025.28133 10514.85516 10747.56069 14905.37226 12119.15915 20208.38835 11740.05752 11667.64419 14928.54796 10923.28245 18543.81366 11581.81941 8436.181557 13655.68966 8084.3079 GLUCONIC ACID 2849.438457 2507.464332 2829.878357 3759.819599 5406.113447 3784.991432 2572.872049 6427.294324 3607.177548 3925.580706 2490.820077 2019.198844 1307.081554 3444.485237 3518.830434 2986.349471 2696.470909 4000.711988 4307.491184 9173.852003 3803.555722 2639.317365 3247.244571 2152.869345 4778.234211 2591.893339 1653.743641 2987.644938 1704.644456 GLUCOSAMINE 6-PHOSPHATE 335.7551864 314.2505841 394.8209547 479.9695459 679.124695 915.8836847 504.0416577 1491.226286 827.9256063 647.9994884 524.4973622 359.2839272 181.5832674 358.6350358 441.7009385 359.3391077 348.7624511 899.7256975 678.7729465 1013.277566 376.7674289 515.3430328 556.3624882 348.5782793 937.2407856 374.9733054 202.3784917 570.0923899 233.7971151 Glucose 1-phosphate 1304.313135 1341.718838 1385.373036 1702.535319 2493.207423 3002.536184 1745.566979 3879.402095 2728.907293 5950.980251 3070.243021 2443.829317 2214.615213 362.0870924 411.8130463 256.6619692 301.0724537 1186.246776 568.7775535 1211.194943 507.0045127 2264.941541 1881.893384 1273.898692 2638.952382 3833.26812 2740.533866 4464.454841 2207.161999 GLUCURONIC ACID 455.9106902 419.0171384 481.7022954 638.5057172 882.1253364 811.0071401 503.918599 1018.933718 816.107855 930.7714728 446.0021045 386.5660168 278.151341 566.5491745 595.2262157 501.2451485 585.39929 748.8298247 542.826764 1057.512516 480.2013743 499.1672828 663.9565931 429.9109839 947.6021568 553.8732989 341.1025392 599.2557504 287.8791271 Glucuronic acid 1-phosphate 171.08807 151.1673582 161.8129773 199.9798155 255.0001642 36.291589 27.84270292 53.62681741 29.7783108 969.0588732 423.413985 362.2334221 445.5280084 12.56016835 16.45955662 16.68918288 17.73296532 28.7128257 20.90304048 26.18320162 14.6792894 19.44909743 29.99116686 16.50865627 43.66171059 1349.816216 521.7207432 1420.92757 673.3301552 GLUTAMINE 5055.774666 5141.664858 6003.238432 7560.474906 10594.11739 12605.64445 9081.566107 13840.25658 10899.55424 13795.18517 6576.224047 5886.28681 5310.869823 4290.931929 3509.795321 3745.089882 3412.219275 3483.694691 5640.182319 10037.19645 4353.453344 4605.133772 12034.88834 6086.63431 15176.27806 9079.75969 6967.352738 9456.51549 4343.188168 Glycerophosphoglycerol 830.8987164 745.8039647 961.4803593 1326.581123 1957.624582 3254.606441 2211.627507 4599.846043 2848.798271 3163.033784 1808.810618 1326.578393 947.1548243 212.7996799 359.3236559 223.5377151 240.9144463 325.6640608 180.8878102 899.6418353 299.8257725 1846.008332 3247.934031 1471.143535 4395.67529 1766.369156 1222.238686 2291.258572 896.5328082 Glycerophosphoinositol 107507.1336 104969.1078 105045.5978 114351.826 153252.8068 154536.2514 125525.7273 207418.6536 141743.5393 164629.1926 118387.6409 112960.5723 81467.04086 90406.73389 94143.86477 84246.30304 96873.97174 86607.22917 95162.43936 172829.1259 106936.4751 116566.5575 138876.9707 108422.4937 183405.0777 111334.4938 83666.30031 134843.1102 87891.14844 Glycerylphosphorylethanolamine 5059.37417 4612.219747 5146.323458 6894.863708 9870.488618 14993.04869 10256.38666 28084.36813 14127.30877 8521.549314 13665.82055 8154.854211 3326.244094 2285.68286 3026.764016 1352.056784 1858.075868 1925.641725 3065.275636 7632.389874 3888.130094 7515.68865 12393.5323 6031.076099 13835.44384 6903.489021 3693.484877 12063.99743 6253.627508 GUANOSINE 5'-MONOPHOSPHATE 404.3744077 380.3526266 431.2581407 389.9554026 555.2223062 621.785112 479.2820998 912.2217974 543.2357732 1085.546868 1048.190214 747.3663088 470.8876782 132.6322026 147.8667836 114.4970349 130.1885305 234.6799354 218.7491237 331.222858 183.6697554 563.2600576 429.3401137 404.6284015 660.7599787 575.2480379 357.8742918 863.7315014 533.8111441 Histidine glutamate 847.9762695 807.8216907 751.672605 788.282735 972.1163309 1386.508188 1151.928202 1521.054418 1273.401548 1899.915343 1456.749244 1349.604145 1023.979886 141.4213601 131.8788465 117.7095501 101.0012589 356.2488679 197.6063419 239.0429867 199.7533933 1259.948711 1499.704292 1111.549328 1721.994567 1469.90619 1153.96066 1732.099418 1244.94312 Hydroxydecanoic acid 144.2091232 140.2863825 202.8235543 226.9379038 370.887249 523.2891579 194.9324238 401.4186564 428.0380139 554.2095288 248.7524939 174.4152209 159.5424094 140.3052249 130.8906567 97.80155947 141.0897814 117.5036261 72.01155437 350.2920959 116.4108153 385.5869423 469.8068262 229.9274105 752.9821499 377.0181918 269.2628727 398.9300128 112.6666253 Hydroxyglutarate 9712.230077 10526.03626 9315.175233 11502.30892 12653.76318 20638.71872 12986.92308 25819.6006 5423.974557 9959.553687 17414.14803 8896.660766 3917.478552 6786.700335 11088.19853 9023.558793 17756.14528 12108.27032 6405.177523 7793.113147 5764.133399 20762.45746 22693.6335 14285.17724 20407.3729 8191.799223 5676.014248 11025.36234 8297.134801 Hydroxyoctadecenoic acid 33085.54581 29437.12453 28413.80493 28658.89655 38016.7687 80751.16339 60810.55492 119044.3499 74368.77853 32521.0139 66268.54621 45846.59223 15244.54116 24056.09415 29758.30609 15122.97942 23751.96796 20196.12325 19173.38237 40563.43285 29064.47785 67692.39193 84856.3885 50249.39046 74472.73116 26254.79597 17781.19545 56074.91286 39493.39467 ISOCITRIC ACID 4554.607766 6119.440391 8049.920192 11024.74969 17245.45203 17930.1542 10117.34266 31115.80577 18573.48169 14855.94262 8614.149738 5720.095543 1653.951781 6567.002739 11841.00826 5820.848284 6298.931893 3322.900975 11469.35611 23064.0514 6320.236937 8910.112935 11112.32086 5932.223215 17760.13558 4622.953473 1648.300487 8580.413322 1334.873424 Isopropylmalic acid 4633.380766 4453.946307 5321.901953 7351.703416 10925.61733 43651.99815 17288.34981 62382.86747 27588.20534 42217.35653 24926.22503 10690.7396 9477.996059 567.2471227 1061.973877 615.92911 602.9270459 6197.650477 919.8465947 1968.692124 540.5870644 22962.06315 19991.02094 15564.59954 31156.66137 11877.64668 9191.216139 16102.48103 5117.933486 LPA 16:0 594.8815571 487.0427524 436.1949743 412.0149484 495.8875843 935.2475109 1224.012837 2223.286443 1047.356805 283.7809401 1323.785644 944.7215132 405.6875407 147.6235443 108.4562597 76.29440822 239.1596742 172.4469745 64.71256383 130.3743966 188.3333974 1164.983191 902.5381964 508.0721586 347.5203906 300.3261981 253.2829793 327.8256506 580.6978637 LPA 18:2 453.2467769 352.0860719 306.3817347 288.0915967 301.5848002 585.2588888 967.3667507 1370.652274 677.4635155 219.8696228 454.5123027 507.2354287 272.9770784 256.286146 93.25606327 182.8268966 203.9063526 129.2825621 79.01450975 106.6027163 225.6517233 810.1093956 580.5987798 335.2612289 302.2370721 269.4947631 157.9832582 189.598876 240.3291807 LPE 16:0 483.7769211 358.0393542 312.2277261 289.5513885 320.7932173 788.8590562 568.4578398 601.574741 673.2983689 373.9057083 400.4889863 489.3823938 216.3760224 139.0752729 88.92147547 79.7170836 165.5300305 207.0849428 49.65998235 43.33059453 118.9009075 1005.961861 792.5077986 810.2528623 647.5969156 306.7740235 174.8010136 503.2997014 317.0290493 LPE 18:2 702.7349911 583.9976721 495.9042497 450.3650963 464.0067907 1212.373386 1054.12947 1047.32666 1525.846601 460.9803072 107.8341785 445.6285299 124.7883273 519.0420844 169.4012675 158.6364596 475.13849 191.3649123 45.5904485 46.65546805 160.0205468 1811.921645 1477.899284 1525.638072 1100.570148 228.8008334 124.4708029 613.1322684 181.9209112 L-Phenylalanine 2792.178176 2888.101034 3543.128048 5157.353079 7603.134095 4657.223889 2091.741393 3861.78186 3394.831636 5385.828198 2563.703731 1116.157876 1089.816246 4081.498387 3693.15502 2387.042678 4414.676698 2145.07145 2743.739768 15445.29108 7716.434073 5123.2808 7536.354903 3473.871585 8178.218493 3252.737625 1927.93586 3416.263837 1655.22827 LPS 16:0 743.0091959 553.3598481 466.2412276 457.7681656 430.115715 622.2502669 352.9974249 240.2005936 539.3254738 690.5116013 394.8141502 653.1631563 525.7667607 546.9774776 321.2946148 305.123798 532.9231843 383.4119609 171.3510428 205.9586792 463.3074128 790.7479216 680.5804946 895.5413801 879.4891028 721.0959339 559.4352504 962.0937491 830.259968 LysoPE(14:1/0:0) 5435.434129 4397.935378 3764.984974 2715.190496 3434.086604 6598.588393 6151.650988 4776.373288 5747.789701 220.7019607 1883.341127 3755.899706 1069.739069 4359.078366 6838.965898 17046.57312 700.2473314 9760.980199 5724.474279 4330.268167 451.2855059 682.8541425 3099.196123 4398.673878 13485.51112 283.4353257 239.9454126 213.9817283 4862.323764 LysoPE(18:1/0:0) 1063.75141 910.1540234 689.4218433 642.9410859 634.9714527 1415.676751 1203.849136 1235.866571 1542.381676 708.8972195 515.9603219 841.7099286 324.5881783 880.6480689 569.6310148 465.9462797 885.1018759 536.0639237 138.1349648 211.6778081 582.1973336 2304.810843 1721.176784 1800.80717 1454.425822 469.9643212 297.7386092 918.9643377 505.4988964 Malic acid 18736.38078 23902.33822 27012.03774 39143.09674 57083.78209 121724.5022 64709.58252 156948.4309 126830.7353 103253.6611 64200.18304 50757.43832 16009.99554 3869.611264 6504.21725 5082.097044 4380.54064 12854.19786 6591.507421 13725.63779 2731.00448 75492.30329 104446.7126 61181.5363 121028.7968 56314.97782 16260.78355 87581.42936 20852.34924 Maltitol 917.8297425 849.7827717 818.2052787 836.636733 1069.687539 1054.905062 865.8576337 1451.957328 1156.341593 1139.377193 952.7515953 939.9210586 583.7715614 662.8130804 548.8985397 488.1630821 516.0643423 1085.963891 1746.781851 1357.789788 1054.1514 1006.929514 1073.910567 832.2519436 1340.624546 906.7079019 628.0604942 1174.07515 779.5331918 Maltoheptaose 2910.557183 2328.928536 2005.600438 1646.782309 1586.49468 3016.273932 3353.620679 2968.945493 2934.710448 1829.84149 3865.726825 3087.711866 1658.363712 1841.587258 1495.280012 1044.531188 1580.853609 1602.097091 1354.624007 1190.901607 2196.29776 3448.394486 1789.999298 2266.032203 1547.428198 1368.680394 1079.730933 2100.028301 2724.547376 Maltohexaose 3200.361063 2575.155697 2123.387159 1909.560897 1830.84822 3206.081637 3773.42432 3335.05466 3061.824179 2002.399759 3830.334879 3322.161126 2025.325548 2177.398418 1765.516313 1472.380833 1953.590223 1802.99772 1608.382321 1423.332262 2485.999375 3533.993394 1915.968764 2475.93669 1695.757147 1475.21556 1348.622216 2162.201871 2790.774432 MANNOSE 6-PHOSPHATE 1812.50391 1777.678982 1949.865452 2435.433077 3384.849741 5235.70506 3122.242234 7234.050435 4798.009483 7239.094591 4335.109312 3155.273057 2121.967011 588.1695651 699.5309882 406.2544183 434.0210366 1895.379927 977.85676 1999.67968 866.8529093 3866.532467 3428.388866 2128.573828 4706.23127 3977.225543 2198.973767 5354.688968 2097.666988 Methionine-methyl-D3 (ISTD) 1270.477297 1321.980513 1484.963774 1984.97768 2718.686159 2468.155357 1410.334705 2499.551517 2878.452249 3446.071458 1626.313003 1608.45779 1892.970311 1438.428822 1338.158287 964.7724113 1085.443576 1181.200711 989.9778767 2840.250465 1414.432273 1560.388226 2642.813557 1754.183627 3508.559398 2920.478925 2468.010725 2805.833138 1212.352024 METHYLCITRATE 1770.339355 1582.996507 1791.798517 2068.985084 2523.741774 3047.730367 1882.217057 4066.962207 3290.502536 2541.727706 2277.864412 2120.068596 794.3103671 1521.546503 1621.532596 1099.302 1245.449486 617.2568443 1532.91167 2220.431501 1316.579131 2179.637289 2337.442967 1718.429004 2746.179633 2157.304911 834.2562741 3370.272167 1228.857582 Methylnicotinamide 1298.314196 1337.316261 1502.703425 2260.325396 3225.996268 2980.876396 2303.259167 4806.700618 1741.436947 3842.111098 1812.686931 1670.868217 1213.848562 1277.50977 2268.500799 1533.427724 1196.295604 1272.499061 1458.902779 3712.788488 1205.137527 1720.977444 3448.387253 1797.715832 4704.341126 2950.754026 1997.950681 3191.543863 1368.007666 myo-Inositol 3877.065246 3749.249586 4510.128191 6277.351491 8686.803506 8784.387832 5523.24014 11420.8588 6993.100613 9710.040008 5662.653906 4646.566398 3056.633432 3476.353956 4096.221036 2971.041851 3158.533653 5948.957773 4377.747558 9789.333065 3826.282513 5589.787377 8418.841926 4719.350004 11294.21893 6013.346858 3698.023551 7532.84576 3044.977858 N-Acetyl-asparagine 4946.625665 5293.651399 5850.59946 8246.491947 12010.09648 13582.96168 23377.07372 53084.47645 23242.8879 1504.009316 3418.21055 5783.945008 932.5819809 553.7512343 9482.349014 7018.391216 169.7479546 5560.657347 9495.227114 20421.50381 176.249004 839.3217798 3249.970371 2008.948991 16562.48961 577.2273503 332.4290028 801.3435362 4153.964246 N-Acetyl-L-glutamic acid 1375.413386 1344.932518 1565.511268 2122.495877 2842.238951 3213.9817 2103.173199 5076.909103 3111.354472 2926.756022 2005.787725 1572.854137 779.5157863 1434.178938 1933.56838 1433.629302 1444.590093 1414.655734 1701.859713 4347.293832 1653.300806 1781.516199 2313.75107 1416.136492 3104.709013 1745.435955 1007.745715 2525.774819 1015.152154 N-Acetyl-L-glutamine 249.464488 238.8181154 321.0821858 362.5322248 591.888544 618.6954801 1196.440767 3317.87472 959.5448767 360.0277309 235.1405234 299.3417298 107.6774224 70.64656083 473.1790436 308.4974375 57.70086426 219.5023299 402.155636 876.5685111 75.28381504 128.659135 230.4567927 139.2913145 643.2272227 202.7532553 108.7133733 225.2483612 193.3072943 NADH 216.8075707 201.1313392 156.1803194 147.2307198 147.5615519 115.2784748 29.57973712 58.05449133 62.12842127 354.8080016 143.9236325 91.06211144 155.64483 107.9711238 10.43003945 31.01315859 151.2551033 49.982524 10.60118311 16.6424429 13.92551226 951.7274804 464.7393969 535.5418638 274.279091 282.3987681 98.07587591 339.1459653 57.66797103 N-Docosahexaenoyl Alanine 19735.09858 15137.40604 12364.62585 9255.991057 10818.79379 7826.736643 9027.739134 8951.350242 10377.88919 11881.88489 11473.92318 10598.59849 18077.5664 17263.16542 10507.1236 28718.00785 18635.42239 12161.99129 10359.25283 8707.728945 14599.13868 13098.88806 12537.19474 16964.08468 21545.0097 25652.17637 13203.98207 9766.979951 12725.59526 NG,NG-Dimethylarginine 128.9852882 128.6710208 167.2828814 247.5119106 353.4175805 269.7508661 153.6553844 358.8025215 218.6495759 386.5494735 232.4207707 160.79437 85.51849847 158.5084087 200.5222287 103.737123 119.5786881 81.54656482 69.8421663 429.6278699 168.1484492 159.7509015 272.3054792 151.6328271 344.8342197 207.68308 142.8616644 311.6761914 123.6094941 N-Palmitoyl Cysteine 3440.544173 3128.68885 3233.784491 2841.839232 4392.486777 4375.731389 1696.399155 2655.119582 3197.942681 5203.972512 3531.091775 2594.785771 2653.529037 4698.276275 3434.56193 3326.674468 4620.518167 2351.910267 2184.485061 4778.043927 4813.53119 4193.138063 5137.789664 3462.086885 5355.693329 4289.292234 3408.297188 5104.791624 2583.947089 nucleotide sugars 938.4610111 794.0571166 674.7762465 654.0246371 763.7741309 815.8239289 898.7742208 976.9301837 901.2259677 558.8750508 852.7656909 900.3864178 436.7106936 753.3653193 591.5789043 665.0023425 724.8600545 528.3076623 782.0372019 848.2406278 1011.997671 1050.57217 757.4764064 779.9823341 761.2190796 579.1496591 444.4334714 777.6580945 787.6714944 OPHTHALMIC ACID 342.5710258 320.5029937 314.365684 315.4755112 511.5908418 428.8901095 374.6112638 640.1878894 453.8395578 746.3114732 531.8923164 462.4877915 265.882707 240.0286899 215.5459784 198.1122046 211.3646578 196.9059219 175.585678 566.7150514 366.8070978 371.4251764 440.2820421 272.1145003 475.6571375 532.4684205 355.0358972 695.1312489 403.9030059 Oxidized glutathione 6971.015539 6366.590331 5278.007859 4900.030417 4433.155354 7811.546581 6666.828821 7612.531505 7743.274879 6961.870581 8833.771398 7733.026922 4877.629183 4859.834683 3363.035913 3355.186904 4975.823565 4717.264654 3964.291862 2738.536015 5085.020917 10408.81299 6579.487614 7626.135053 6124.584608 5704.331065 3636.068576 7373.889921 6526.539057 Oxododecanedioic acid 406.5477588 415.6554092 402.2958204 496.9359694 637.708271 606.8243332 339.9266562 490.2519999 469.3579618 723.7700845 652.8261475 550.47158 434.9055574 350.4975634 226.7025474 181.5152793 318.7752411 460.0610426 754.8792527 1650.160494 1227.764891 284.2275405 353.8594013 222.8374204 508.8330935 762.7227623 660.1061728 848.1344149 584.0435769 Oxoglutaric acid 223.5852543 238.6506794 252.9845517 310.6060494 412.3241734 963.6584937 2851.51582 9165.964529 4396.325419 14.28902907 183.4554581 738.4133134 8.041637832 6.758501715 272.0085867 152.514335 8.287834115 124.9501919 86.73188391 103.2438913 5.492256154 12.84502045 41.79997391 34.73910834 696.9729188 6.08832381 6.010103413 14.7281241 231.0989199 Palmitic acid 16586.39547 14976.29392 15138.26865 15892.52141 22069.6277 20654.99766 12899.64645 22295.93389 16481.06919 27046.00575 19110.15118 16188.5043 11040.32975 18486.48617 18514.99074 18492.72033 19939.96707 15860.46217 17329.75753 34420.41541 18783.48567 16016.49961 25421.52529 15442.7295 28517.38221 19585.71045 16592.6934 23079.80683 16928.44664 Pantothenic acid 227.0214837 219.5588939 216.2135585 310.9112951 468.7920404 609.4001255 379.1300996 725.4598029 550.7085718 784.2463911 537.5847701 414.6441062 226.975281 77.82785411 118.1610604 65.27748029 80.0931697 120.7233713 86.63433549 319.7398297 173.8810341 421.758085 659.5455286 374.7945057 714.8890513 523.309469 326.5127723 654.3398852 281.8022647 Pantothenic acid 4'-O-b-D-glucoside 3851.124593 3334.135536 3181.721233 3264.311905 3593.992939 5373.267298 4253.663919 5923.372781 4535.088534 3250.45572 2799.489551 2985.47187 1791.970735 1852.670187 1020.964726 1012.800021 1253.54043 3614.375625 5002.480686 3043.657651 3629.433897 4924.693766 4648.880423 3716.722039 5431.264121 2958.816854 1896.966236 4032.384152 4067.472485 PE 34:2 1151.709983 886.5858359 655.2329269 575.3314811 460.030926 1012.627745 914.5285617 773.6616683 1481.385592 890.7804934 827.7712336 1007.912621 705.9033004 165.0823812 77.6087789 98.4604774 197.8329765 447.8430939 110.9139119 66.53288402 115.7911843 1682.917375 988.9388609 1458.762631 1149.91236 760.8787232 542.9099028 785.0833168 875.9832925 PE 36:4 3217.632657 2518.022824 1841.956689 1519.737966 1349.733298 2696.402899 2780.519116 2203.33708 4149.681275 2541.196024 2186.506974 2623.309528 1722.618435 531.2039935 176.3307919 440.1415086 480.8380001 895.344122 363.621194 179.5035687 350.5128701 4669.437701 2879.92335 3742.965615 3506.477515 1906.945975 1210.942868 2032.879842 2219.899611 PE(18:1/0:0) 739.3732397 589.3213019 496.5559541 472.8571182 495.0350492 898.7344101 874.3633834 861.3165554 1016.098732 421.1335279 279.0564768 497.7783535 200.0160577 641.2599283 352.430901 317.8792632 646.929795 355.5860679 106.8742373 140.6327941 409.4641195 1349.133054 961.1936287 949.2884314 871.3447301 262.7540544 136.9788809 560.6906699 310.5566328 PE(20:0/PGD1) 3415.407798 2544.869692 1871.166614 1519.129567 1195.322146 2429.94642 2092.79696 2079.30701 4661.301816 3029.248613 2032.515256 2232.150345 1550.230369 747.0116797 274.1273749 677.7171682 810.0925981 916.2146586 413.6585632 203.2683618 459.3714178 4195.007375 2206.117658 3122.780252 2540.301489 2280.262689 1711.29444 1915.269621 2116.724763 PI 34:1 1483.687158 1101.30901 834.3758335 656.3554994 539.0693258 1040.032743 1428.456435 1051.581833 1140.981591 815.454973 1427.054641 1683.952142 983.3894512 648.2689014 328.9078427 484.0553747 712.2724694 769.6159474 549.1382365 299.3763289 531.8242159 2106.693117 1128.63907 1486.769457 1033.162873 709.9905652 517.8380987 908.1042283 1433.986508 PI 34:1_iso 6036.835038 4245.228567 3296.799271 2592.43511 2280.785998 3534.556914 4543.3236 3771.743811 4428.712355 2935.870305 5090.274615 5851.062032 3269.846038 2058.156016 1165.187289 1981.622974 2307.297006 2349.123175 1972.801007 960.7974651 2096.943751 7566.885415 3880.653055 5715.457724 3582.001105 2718.980554 2057.663578 3332.186284 5388.115005 PI 34:2 4702.955381 3360.204721 2658.015313 2140.817002 1819.278806 3494.773763 4530.857969 3788.781243 4235.451535 2542.202025 4575.046524 4730.335833 2749.277125 1189.113279 722.4452658 1005.073155 1337.094477 1728.82673 948.2447103 609.0773946 1185.531067 7440.972454 3682.277347 5490.993341 3445.505419 2133.603623 1495.02845 2737.513418 4336.830385 PS 16:0_18:1 14526.23166 10836.80403 8540.24687 6880.792142 5838.972087 7989.565344 9937.777125 7796.893375 11782.19295 10106.95255 9603.896663 13499.22978 9235.686453 4305.555933 1879.351119 5701.781266 4616.685182 7508.832145 5493.156945 2246.300803 4222.416671 14428.31717 8677.592889 12900.46587 10724.17999 9472.870785 6938.981647 9179.333109 11833.4276 PS 16:0_18:1_iso 5854.325648 4209.538334 3250.50692 2446.200205 2346.178131 2797.947593 3954.709787 3246.023532 4794.206512 3965.491025 3370.987917 5494.854691 3585.140301 1669.556546 659.9575357 1851.160071 1955.629757 2830.337138 2070.941767 781.6065139 1615.387137 5744.14232 3434.575094 4333.643112 4175.139909 3363.620797 2592.495822 3753.818012 4236.408788 PS 34:2 5422.213054 4215.229979 3203.076833 2558.4176 2323.667123 4352.763366 5233.397483 3981.603308 5989.059719 4011.862813 3830.640016 5387.86126 3808.520922 297.8136274 136.528693 355.4320001 391.2716115 1436.537455 467.8506827 138.7800481 312.970907 7457.875236 4247.768521 6456.596894 5366.829526 3854.526276 3019.695359 3578.591344 4931.868269 Quinic acid 380.5365888 355.0620646 389.832867 607.3891292 866.246855 1071.361126 591.7947555 1315.457595 991.0653047 1198.751435 744.2643452 580.902402 397.9168067 258.5304607 286.3663476 250.6527868 297.1761958 282.4814168 251.2026735 680.7527606 275.2982421 615.7817656 845.165188 516.7573145 1336.54213 843.5441323 516.6227645 955.2881604 395.697472 Stearic acid 15813.46672 13995.30162 13331.68386 13378.03545 17575.17333 17416.98727 10750.63917 17047.70702 13195.9347 21293.43468 16173.78297 14419.64903 9463.188968 18199.8798 16025.07016 16230.99386 18432.03649 14140.5721 15521.04335 27109.41367 17955.55484 14811.18018 23368.15419 14506.97301 23939.83005 15587.28867 13551.3983 18630.78494 15314.87295 Traumatic Acid 794.4101948 755.224329 773.9102566 924.4256074 1347.620531 1555.745322 703.509783 1289.710581 642.21391 2104.46208 2834.324765 1954.0133 1195.319667 447.6173619 477.154525 265.2031472 390.6344035 659.8742957 749.1669876 2062.39187 1297.063157 455.7896769 878.8237016 512.8059211 732.4732469 2156.598455 1570.907095 3281.23 1994.929365 Tryptophan 221.6744603 168.7149376 187.2961021 250.866394 428.5393883 320.8691841 220.3605394 319.0280619 278.7019135 428.3384221 229.4619775 138.6639303 97.6757639 113.8331487 136.5214626 93.40652831 100.8059884 144.514434 224.8923679 628.7523773 404.33377 286.7192115 270.3473155 174.897292 507.0679876 191.9185749 132.07671 235.3608697 259.1866429 UDP-a-D-Galactose 5222.142458 4369.351436 4130.058743 3930.12363 3815.403238 9409.271692 9858.600966 11768.75859 10893.38587 1433.782738 3533.915808 3223.784852 587.9856012 3257.032374 2794.615183 2512.839174 3062.57797 4395.589171 3614.119449 2814.35664 3614.957678 8502.369013 6396.964003 8466.16443 7910.230085 630.798339 310.8766435 1374.066095 876.5766534 UDP-Glucuronic Acid 1102.668498 1039.513991 945.8325762 912.1054572 973.0978058 2303.735513 2385.78814 2938.9384 2893.18785 399.2071341 1115.477546 1012.526613 154.8834931 147.3861823 140.1806096 120.8580635 151.54505 632.4209523 199.5855062 153.3969674 159.5900559 5068.728899 2762.048167 2076.161707 2165.352361 490.3450667 123.4735655 1010.386445 389.7404845 UDP-N-acetyl-D-Glucosamine 7139.475334 5996.983072 5352.92463 4958.77776 5070.616852 5812.445492 6235.710641 6891.337479 6913.849047 5898.238866 6942.437152 5950.193124 4127.278984 5828.24658 4375.940146 4345.211057 5245.204924 3592.520127 5226.923544 5554.673956 8059.425915 6947.316928 4763.110741 5280.496717 5076.38413 3591.902401 2883.516922 4709.564555 4590.914943 UDP-xylose 487.0644885 427.7624257 377.789553 341.6367075 380.5479292 446.6304626 505.3094605 576.111391 451.4019793 133.235133 238.2368159 288.0882657 84.71753876 588.0313315 538.6624457 413.536465 569.6050593 358.2549117 624.5717166 564.465898 650.5953235 266.1053389 295.819688 518.3750556 535.2762868 76.61583089 83.53886589 132.9994033 135.4653724 URIDINE 1112.338068 1057.593603 1084.429596 1278.285953 1906.473411 4912.757007 2927.558523 4901.372834 3478.072415 3073.393437 2625.461616 1764.843489 998.0971465 187.8947288 203.066325 163.7324216 211.3162764 312.3867905 203.1935113 432.2756403 273.0164216 3979.791735 3743.774479 1981.289253 3803.045805 1852.968695 876.870093 2268.832837 914.669464 Uridine 5'-monophosphate 1954.414877 1877.672638 1951.681915 2074.910649 2612.103725 1936.057881 1555.691124 3126.081756 2156.008398 8503.656417 6030.262489 5544.980998 3618.730635 561.8436696 526.6628158 532.8149751 482.9970572 876.0349133 869.9203999 1273.579649 670.3935154 1421.105963 1313.724534 1097.241646 2110.750492 5372.559722 3823.524548 7114.828178 4467.396433 XANTHINE 306.449874 314.8402199 377.1673497 492.5339256 772.7212341 1768.326831 1065.191514 1819.746256 736.1758567 937.2613258 486.4025035 204.3157361 244.1784203 119.5854696 330.3249005 226.7103537 150.0188645 352.155079 405.8529008 1139.003924 428.9154049 505.9644864 584.7311625 701.4808401 1378.312613 364.3099585 282.4055048 335.8728081 578.8225689 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Adducts Formula m/z Retention time (min) Isotope Distribution 1-Heneicosanoyl-glycero-3-phosphoserine M-H C27H54NO9P 566.35 1.00 100 - 29 - 9.78 - 1.65 5'-N-Methylcarboxamidoadenosine M-H C11H14N6O4 293.10 4.82 100 - 12.5 - 2.2 - 0.29 Acetylserine M-H C5H9NO4 146.05 2.17 100 - 4.19 Adenylosuccinate M-H, M+Na-2H C14H18N5O11P 462.07 5.70 100 - 15.8 - 2.21 ADP M-H, M+Na-2H C10H15N5O10P2 426.02 5.65 100 - 13 - 2.22 - 0.234 ADP-ribose M-H, M+Na-2H C15H23N5O14P2 558.06 5.53 100 - 18.2 - 3.37 Aspartyl-Arginine M+Na-2H C10H19N5O5 310.11 2.35 100 - 14.4 - 3.07 - 2.13 - 0.344 - 0.0944 Azelaic acid M-H C9H16O4 187.10 0.71 100 - 10.9 - 0.986 - 0.152 Caffeine 13C3 (ISTD) M-H2O-H C8H10N4O2 178.07 4.70 100 - 18.2 CerP 19:1;2O/16:0 M-H C35H70NO6P 630.49 0.71 100 - 43 - 10.7 - 2.35 - 0.446 CerP 19:1;2O/18:0 M-H C37H74NO6P 658.52 0.71 100 - 43.6 - 11.1 - 2.03 - 0.264 - 0.0561 CITRATE M-H C6H8O7 191.02 5.39 100 - 7 - 1.68 - 0.132 CYSTATHIONINE M-H, M+Na-2H C7H14N2O4S 221.06 5.77 100 - 11.6 - 6.65 - 2.32 D-FRUCTOSE M-H C6H12O6 179.06 2.94 100 - 7.57 D-GLUCOSE-6-PHOSPHATE M-H2O-H C6H13O9P 241.01 4.29 100 - 6.99 - 1.74 - 0.174 D-Phenylalanine-d5 (ISTD) M-H C9H11NO2 169.10 1.74 100 - 10.8 - 1.38 - 0.154 FAHFA 18:2/18:1 M-H, M+Na-2H C36H64O4 559.47 0.71 100 - 40.4 FAHFA 34:1 M-H, M+Na-2H C34H64O4 535.47 0.71 100 - 37.8 - 36.9 - 8.4 Ferulic Acid-d3 (ISTD) M-H C10H10O4 196.07 0.80 100 - 12.4 - 2.07 - 0.339 GALACTITOL M-H2O-H, M-H C6H14O6 181.07 2.37 100 - 8.2 - 1.75 - 0.341 Glucoheptonic acid M-H C7H14O8 225.06 3.93 100 - 8.79 - 2.43 - 0.282 - 0.068 - 0.0509 GLUCONIC ACID M-H2O-H, M-H C6H12O7 195.05 3.86 100 - 8.48 - 2.23 - 0.128 GLUCOSAMINE 6-PHOSPHATE M-H C6H14NO8P 258.04 5.45 100 - 1.62 Glucose 1-phosphate M-H C6H13O9P 259.02 5.10 100 - 7.39 - 2.08 - 0.0772 GLUCURONIC ACID M-H C6H10O7 193.03 4.73 100 - 7.02 Glucuronic acid 1-phosphate M-H, M+Na-2H C6H11O10P 273.00 6.15 100 - 7.07 - 1.71 GLUTAMINE M-H2O-H, M-H C5H10N2O3 145.06 4.21 100 - 6.93 - 1.43 - 0.0865 Glycerophosphoglycerol M-H C6H15O8P 245.04 4.39 100 - 7.47 - 1.8 - 0.124 Glycerophosphoinositol M-H C9H19O11P 333.06 5.37 100 - 13.1 - 3.48 - 0.359 - 0.0545 Glycerylphosphorylethanolamine M-H C5H14NO6P 214.05 4.93 100 - 7.28 - 1.67 - 0.196 - 0.0236 GUANOSINE 5'-MONOPHOSPHATE M-H, M+Na-2H C10H14N5O8P 362.05 5.14 100 - 13.5 - 2.9 - 0.522 Histidine glutamate M-H C11H16N4O6 299.10 2.59 100 - 12.4 - 2.87 - 0.374 Hydroxydecanoic acid M-H C10H20O3 187.13 0.79 100 - 10.9 - 10.1 - 0.126 Hydroxyglutarate M-H2O-H, M-H C5H8O5 147.03 2.13 100 - 8.23 - 1.53 Hydroxyoctadecenoic acid M-H2O-H, M-H C18H34O3 279.23 0.71 100 - 22.8 ISOCITRIC ACID M-H C6H8O7 191.02 4.82 100 - 7.67 - 1.63 Isopropylmalic acid M-H2O-H, M-H C7H12O5 175.06 1.01 100 - 9.23 - 2.56 - 0.574 LPA 16:0 M-H C19H39O7P 409.24 0.83 100 - 39.8 - 11.5 LPA 18:2 M-H C21H39O7P 433.23 0.83 100 - 24.3 LPE 16:0 M-H C21H44NO7P 452.28 0.84 100 - 27.5 - 4.75 - 1.74 LPE 18:2 M-H C23H44NO7P 476.28 1.05 100 - 26.5 L-Phenylalanine M-H C9H11NO2 164.07 1.73 100 - 11.7 - 0.728 LPS 16:0 M-H, M+Na-2H C22H44NO9P 496.27 0.84 100 - 29.5 - 6.37 - 2.55 - 1.39 - 1.21 LysoPE(14:1/0:0) M-H2O-H C19H38NO7P 404.22 0.74 100 - 27.7 - 5.41 - 1.96 - 0.797 - 0.642 LysoPE(18:1/0:0) M-H C23H46NO7P 478.29 0.84 100 - 28 - 18.2 - 2.46 - 0.422 Malic acid M-H C4H6O5 133.01 2.31 100 - 5.46 - 1.37 Maltitol M-H C12H24O11 343.12 4.09 100 - 13.7 - 3.12 - 0.386 Maltoheptaose M-H C42H72O36 1151.37 6.28 100 - 50.4 - 20.4 - 3.64 Maltohexaose M-H C36H62O31 989.32 6.11 100 - 43.2 MANNOSE 6-PHOSPHATE M-H C6H13O9P 259.02 5.46 100 - 7.67 - 2.07 - 0.099 Methionine-methyl-D3 (ISTD) M-H C5H11NO2S 151.06 2.13 100 - 6.76 - 5.24 - 0.487 - 0.0966 - 0.0321 METHYLCITRATE M-H2O-H, M-H C7H710O7 205.04 4.81 100 - 8.48 - 2.01 - 0.16 - 0.0888 Methylnicotinamide M-H2O-H C8H10N2O 131.06 0.84 100 - 18.4 - 2.15 - 0.235 myo-Inositol M-H, M+Na-2H C6H12O6 179.06 3.91 100 - 7.71 N-Acetyl-asparagine M-H C6H10N2O4 173.06 2.83 100 - 12.6 - 5.09 - 0.524 N-Acetyl-L-glutamic acid M-H C7H11NO5 188.06 1.98 100 - 10.5 - 2.26 - 0.863 - 0.133 - 0.101 N-Acetyl-L-glutamine M-H2O-H, M-H C7H12N2O4 187.07 2.62 100 - 28.6 - 5.34 - 5.84 - 1.15 NADH M-H C21H29N7O14P2 664.12 5.34 100 - 25.5 - 5.15 N-Docosahexaenoyl Alanine M+Na-2H C25H37NO3 420.25 0.71 100 - 27.9 - 5.28 - 1.24 - 0.142 NG,NG-Dimethylarginine M-H C8H18N4O2 201.14 5.17 100 - 10.5 - 1.31 N-Palmitoyl Cysteine M-H C14H22O4 253.14 0.74 100 - 16.3 - 2.42 nucleotide sugars M-H, M+Na-2H C16H25N5O16P2 604.07 6.08 100 - 20 - 4.31 OPHTHALMIC ACID M-H2O-H, M-H, M+Na-2H C11H19N3O6 288.12 5.06 100 - 16.1 - 3.7 - 0.267 Oxidized glutathione M-H, M+Na-2H C20H32N6O12S2 611.14 6.64 100 - 27.6 - 14.9 - 3.12 - 0.767 - 0.0681 Oxododecanedioic acid M-H C12H20O5 243.12 0.91 100 - 14.9 Oxoglutaric acid M-H C5H6O5 145.01 1.59 100 - 6.56 - 1.18 Palmitic acid M-H, M+Na-2H C16H32O2 255.23 0.71 100 - 19.1 - 2.11 - 0.167 - 0.0049 Pantothenic acid M-H C9H17NO5 218.10 1.15 100 - 11.3 - 1.47 - 0.415 Pantothenic acid 4'-O-b-D-glucoside M-H2O-H C15H27NO10 362.15 2.37 100 - 62.4 - 9.73 - 2.08 - 0.415 - 0.138 PE 34:2 M-H C39H74NO8P 714.51 0.81 100 - 43.9 - 50.1 - 18.7 - 3.53 PE 36:4 M-H C41H74NO8P 738.51 0.79 100 - 47.9 PE(18:1/0:0) M-H C23H46NO7P 478.29 1.03 100 - 24.7 - 9.22 - 0.297 PE(20:0/PGD1) M-H2O-H C45H84NO11P 826.56 0.79 100 - 52.5 - 73 - 22.2 - 12.9 PI 34:1 M-H C43H81O13P 835.53 0.96 100 - 48.3 - 12.6 - 2 PI 34:1_iso M-H, M+Na-2H C43H81O13P 835.53 0.83 100 - 46.8 - 13.7 - 3.02 - 0.539 - 0.226 PI 34:2 M-H C43H79O13P 833.52 0.83 100 - 48.2 PS 16:0_18:1 M-H C40H76NO10P 760.51 0.83 100 - 45.1 - 11.9 - 2.43 - 0.633 - 0.278 - 0.245 PS 16:0_18:1_iso M-H, M+Na-2H C40H76NO10P 760.51 0.97 100 - 44.6 - 12.1 - 2.02 - 0.205 PS 34:2 M-H C40H74NO10P 758.50 0.83 100 - 45.7 Quinic acid M-H C7H12O6 191.06 2.95 100 - 10.9 - 3.06 - 0.246 Stearic acid M-H C18H36O2 283.26 0.70 100 - 21.1 - 2.58 - 0.211 Traumatic Acid M-H, M+Na-2H C12H20O4 227.13 0.71 100 - 15.6 Tryptophan M-H C11H12N2O2 203.08 1.89 100 - 15.8 UDP-a-D-Galactose M-H, M+Na-2H C15H24N2O17P2 565.05 5.56 100 - 18.3 - 4.59 - 0.634 - 0.0467 UDP-Glucuronic Acid M-H, M+Na-2H C15H22N2O18P2 579.03 6.27 100 - 17.5 - 4.48 - 0.486 UDP-N-acetyl-D-Glucosamine M-H, M+Na-2H C17H27N3O17P2 606.07 5.46 100 - 20.9 - 5.61 - 0.775 - 0.113 UDP-xylose M-H, M+Na-2H C14H22N2O16P2 535.04 5.51 100 - 32 - 4.1 - 0.294 URIDINE M-H C9H12N2O6 243.06 1.28 100 - 11.8 Uridine 5'-monophosphate M-H C9H13N2O9P 323.03 4.28 100 - 11.3 - 2.37 - 0.269 - 0.0182 XANTHINE M-H C5H4N4O2 151.03 1.14 100 - 13.3 - 3.12 METABOLITES_END #END