#METABOLOMICS WORKBENCH Metadata-Wedgwood-RatModel-Newman DATATRACK_ID:376 STUDY_ID:ST000253 ANALYSIS_ID:AN000401 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Metabolomics of Neonatal Pulmonary Hypertension (in a Rat Model) PR:PROJECT_TYPE Treatment and feeding study PR:PROJECT_SUMMARY This study aims to identify identify disrupted metabolic pathways and patterns PR:PROJECT_SUMMARY of lung developent in a rat model of bronchopulmonary dysplasia and growth PR:PROJECT_SUMMARY restriction. Pregnant Sprague Dawley rats (gestational day 15) were housed in PR:PROJECT_SUMMARY plsatic cages under constant conditions. After 7-d acclimization period, litters PR:PROJECT_SUMMARY were delivered and pups randomly distributed between litters of 10 pups (N, PR:PROJECT_SUMMARY normal intake) or litters of 17 pups (R, restricted intake). Normal and PR:PROJECT_SUMMARY restriced intake pups were exposed to 75% oxygen (O, oxygen) in a Plexiglass PR:PROJECT_SUMMARY chamber or to 21% oxygen (A, room air) continuously for 14 days, with daily PR:PROJECT_SUMMARY rotation of dams to avoid oxygen toxicity. Both plasma and lung tissue underwent PR:PROJECT_SUMMARY metabolomics analysis. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Department of Pediatrics, School of Medicine PR:LABORATORY Wedgwood lab PR:LAST_NAME Wedgwood PR:FIRST_NAME Stephen PR:ADDRESS 1002B, Research II, 4625 2nd Ave., Sacramento, CA 95817 PR:EMAIL stephen.wedwood@ucdmc.ucdavis.edu PR:PHONE +1-916-734-1518 PR:FUNDING_SOURCE National Institute of Health U24 DK092993 PR:DOI http://dx.doi.org/10.21228/M8WK5Q #STUDY ST:STUDY_TITLE NIH WCMC Pilot & Feasibility Project: Metabolomics of Neonatal Pulmonary ST:STUDY_TITLE Hypertension ST:STUDY_TYPE Treatment and feeding study ST:STUDY_SUMMARY Targeted metabolomic analyses of oxylipins were performed on 16 rat plasma and ST:STUDY_SUMMARY lung samples collected from rats euthanized at 14 days following exposure to ST:STUDY_SUMMARY growth restriction and/or hyperoxia. Samples were analyzed by UPLC-MS/MS using a ST:STUDY_SUMMARY Waters Acquity UPLC and detected on an API 4000 QTrap (AB Sciex, Framingham, MA, ST:STUDY_SUMMARY USA) by multiple reaction monitoring (MRM) after negative mode electrospray ST:STUDY_SUMMARY ionization. ST:INSTITUTE University of California, Davis ST:DEPARTMENT U.S.D.A. Western Human Nutrition Research Center ST:LABORATORY Newman Lab ST:LAST_NAME Newman ST:FIRST_NAME John ST:ADDRESS 430 W. Health Sciences Dr., Davis, CA 95616 ST:EMAIL john.newman@ars.usda.gov ST:PHONE +1-530-752-1009 ST:SUBMIT_DATE 2015-09-03 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:AGE_OR_AGE_RANGE 2 weeks SU:ANIMAL_HOUSING Litters of 10 (N group) or 17 (R group) SU:SPECIES_GROUP Mammal #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - WEDG-1 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-1.mzML; Osborn ID=AN1F3 SUBJECT_SAMPLE_FACTORS - WEDG-10 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-10.mzML; Osborn ID=AN3M3 SUBJECT_SAMPLE_FACTORS - WEDG-20 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-20.mzML; Osborn ID=AN2F3 SUBJECT_SAMPLE_FACTORS - WEDG-7 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-7.mzML; Osborn ID=AN4M3 SUBJECT_SAMPLE_FACTORS - PAW-13 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-13.mzML; Osborn ID=AN1F3 SUBJECT_SAMPLE_FACTORS - PAW-16 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-16.mzML; Osborn ID=AN4M3 SUBJECT_SAMPLE_FACTORS - PAW-4 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-4.mzML; Osborn ID=AN2F3 SUBJECT_SAMPLE_FACTORS - PAW-8 Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-8.mzML; Osborn ID=AN3M3 SUBJECT_SAMPLE_FACTORS - WEDG-15 Treatment:AR: Room Air, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-15.mzML; Osborn ID=AR6M3 SUBJECT_SAMPLE_FACTORS - WEDG-17 Treatment:AR: Room Air, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-17.mzML; Osborn ID=AR7F3 SUBJECT_SAMPLE_FACTORS - WEDG-19 Treatment:AR: Room Air, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-19.mzML; Osborn ID=AR5M3 SUBJECT_SAMPLE_FACTORS - WEDG-6 Treatment:AR: Room Air, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-6.mzML; Osborn ID=AR1F3 SUBJECT_SAMPLE_FACTORS - PAW-15 Treatment:AR: Room Air, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-15.mzML; Osborn ID=AR7F3 SUBJECT_SAMPLE_FACTORS - PAW-3 Treatment:AR: Room Air, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-3.mzML; Osborn ID=AR5M3 SUBJECT_SAMPLE_FACTORS - PAW-5 Treatment:AR: Room Air, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-5.mzML; Osborn ID=AR6M3 SUBJECT_SAMPLE_FACTORS - PAW-7 Treatment:AR: Room Air, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-7.mzML; Osborn ID=AR1F3 SUBJECT_SAMPLE_FACTORS - WEDG-14 Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-14.mzML; Osborn ID=ON6M3 SUBJECT_SAMPLE_FACTORS - WEDG-18 Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-18.mzML; Osborn ID=ON4M3 SUBJECT_SAMPLE_FACTORS - WEDG-2 Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-2.mzML; Osborn ID=ON7F3 SUBJECT_SAMPLE_FACTORS - WEDG-3 Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-3.mzML; Osborn ID=ON8F3 SUBJECT_SAMPLE_FACTORS - PAW-10 Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-10.mzML; Osborn ID=ON4M3 SUBJECT_SAMPLE_FACTORS - PAW-12 Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-12.mzML; Osborn ID=ON7F3 SUBJECT_SAMPLE_FACTORS - PAW-6 Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-6.mzML; Osborn ID=ON8F3 SUBJECT_SAMPLE_FACTORS - PAW-9 Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-9.mzML; Osborn ID=ON6M3 SUBJECT_SAMPLE_FACTORS - WEDG-11 Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-11.mzML; Osborn ID=OR9M3 SUBJECT_SAMPLE_FACTORS - WEDG-13 Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-13.mzML; Osborn ID=OR6F3 SUBJECT_SAMPLE_FACTORS - WEDG-5 Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-5.mzML; Osborn ID=OR5F3 SUBJECT_SAMPLE_FACTORS - WEDG-9 Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Oxylipin analysis=Wedg Lungs Oxys-WEDG-9.mzML; Osborn ID=OR4M3 SUBJECT_SAMPLE_FACTORS - PAW-1 Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-1.mzML; Osborn ID=OR5F3 SUBJECT_SAMPLE_FACTORS - PAW-11 Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-11.mzML; Osborn ID=OR9M3 SUBJECT_SAMPLE_FACTORS - PAW-14 Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-14.mzML; Osborn ID=OR6F3 SUBJECT_SAMPLE_FACTORS - PAW-2 Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma Oxylipin analysis=Osb_Tan_Raj_Oxys-PAW-2.mzML; Osborn ID=OR4M3 #COLLECTION CO:COLLECTION_SUMMARY - CO:COLLECTION_PROTOCOL_FILENAME NewmanLab-F&BOxys-Protocol-PT.pdf CO:SAMPLE_TYPE Lung and plasma CO:COLLECTION_METHOD Dissection CO:STORAGE_CONDITIONS - 80°C CO:STORAGE_VIALS Eppendorf tubes #TREATMENT TR:TREATMENT_SUMMARY Litters of 10 pups (N, normal intake) or litters of 17 pups (R, restricted TR:TREATMENT_SUMMARY intake). Normal and restriced intake pups were exposed to 75% oxygen (O, oxygen) TR:TREATMENT_SUMMARY in a Plexiglass chamber or to 21% oxygen (A, room air) continuously for 14 days, TR:TREATMENT_PROTOCOL_FILENAME NewmanLab-F&BOxys-Protocol-PT.pdf TR:TREATMENT Intervention TR:TREATMENT_DOSEDURATION 1 week TR:TREATMENT_VEHICLE Food availability, oxygen exposure TR:ANIMAL_ENDP_EUTHANASIA 2 weeks TR:ANIMAL_ENDP_TISSUE_COLL_LIST Lung and plasma TR:ANIMAL_ENDP_TISSUE_PROC_METHOD Dissected, placed on dry ice #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Tissues were pulverized on dry ice, enriched with deuterated surrogates, SP:SAMPLEPREP_SUMMARY antioxidants (BHT and EDTA), and the total lipid extract was isolated using SP:SAMPLEPREP_SUMMARY 10:8:11 cyclohexane/2-propanol/ammonium acetate (v/v/v). Subsequently, SP:SAMPLEPREP_SUMMARY esterified oxylipins were liberated via sodium methoxide. Next, the remaining SP:SAMPLEPREP_SUMMARY extract was eluted through a Waters Oasis-HLB cartridge. Plasma was added SP:SAMPLEPREP_SUMMARY directly to a Waters Ostro plate, mixed with the surrogates, antioxidants, and SP:SAMPLEPREP_SUMMARY acetonitrile and the extract eluted through. Both tissue and plasma extracts SP:SAMPLEPREP_SUMMARY were dried, reconstituted in 100?L 50:50 methanol:acetonitrile with internal SP:SAMPLEPREP_SUMMARY standards SP:SAMPLEPREP_SUMMARY 1?phenyl?3?hexanoic acid urea and 1?cyclohexyl?3-dodecanoic acid urea SP:SAMPLEPREP_SUMMARY (Sigma-Aldrich, St. Louis, MO) and filtered at 0.1 µm. SP:SAMPLEPREP_PROTOCOL_FILENAME NewmanLab-F&BOxys-Protocol-PT.pdf SP:EXTRACTION_METHOD Liquid:liquid with HLB solid phase extraction (Tissue); Ostro plate (Plasma) SP:EXTRACT_CLEANUP HLB solid phase extraction (Tissue); Ostro plate (Plasma) SP:EXTRACT_STORAGE - 20 °C SP:SAMPLE_RESUSPENSION 100 µL SP:SAMPLE_SPIKING See sample prep protocol file SP:ORGAN Lung and plasma #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Oxylipin analysis CH:METHODS_FILENAME NewmanLab-F&BOxys-Protocol-PT.pdf CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_TEMPERATURE 60 C CH:FLOW_GRADIENT See protocol/methods file CH:FLOW_RATE 0.25 CH:INTERNAL_STANDARD See protocol/methods file CH:RETENTION_TIME See protocol/methods file CH:SAMPLE_INJECTION 5 L CH:SOLVENT_A 100% water; 0.1% acetic acid CH:SOLVENT_B 90% acetonitrile/ 10% isopropanol CH:ANALYTICAL_TIME 16 min CH:WEAK_WASH_SOLVENT_NAME 20% methanol, 10% isopropanol CH:WEAK_WASH_VOLUME 600 L CH:STRONG_WASH_SOLVENT_NAME 50:50 Acetonitrile:Methanol CH:STRONG_WASH_VOLUME 600 L CH:SAMPLE_LOOP_SIZE 17 L #ANALYSIS AN:LABORATORY_NAME Newman AN:ANALYSIS_TYPE MS AN:ANALYSIS_COMMENTS Oxylipins analysis - Lung results AN:ACQUISITION_TIME 16 min AN:SOFTWARE_VERSION AB Sciex MultiQuant version 3.0.1 AN:OPERATOR_NAME Michael La Frano AN:DETECTOR_TYPE API 4000 QTrap (AB Sciex, Framingham, MA, USA) AN:DATA_FORMAT .mzML #MS MS:INSTRUMENT_NAME ABI Sciex API 4000 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:MS_COMMENTS Lung results MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nM MS_METABOLITE_DATA_START Samples WEDG-1 WEDG-10 WEDG-20 WEDG-7 PAW-13 PAW-16 PAW-4 PAW-8 WEDG-15 WEDG-17 WEDG-19 WEDG-6 PAW-15 PAW-3 PAW-5 PAW-7 WEDG-14 WEDG-18 WEDG-2 WEDG-3 PAW-10 PAW-12 PAW-6 PAW-9 WEDG-11 WEDG-13 WEDG-5 WEDG-9 PAW-1 PAW-11 PAW-14 PAW-2 Factors Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Lung Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Treatment:AN: Room Air, normal litter (no restricted nutritional intake) | Tissue:Plasma Treatment:AR: Room Air, restricted intake | Tissue:Lung Treatment:AR: Room Air, restricted intake | Tissue:Lung Treatment:AR: Room Air, restricted intake | Tissue:Lung Treatment:AR: Room Air, restricted intake | Tissue:Lung Treatment:AR: Room Air, restricted intake | Tissue:Plasma Treatment:AR: Room Air, restricted intake | Tissue:Plasma Treatment:AR: Room Air, restricted intake | Tissue:Plasma Treatment:AR: Room Air, restricted intake | Tissue:Plasma Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Treatment:ON: 75% oxygen, normal litter | Tissue:Lung Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Treatment:ON: 75% oxygen, normal litter | Tissue:Plasma Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Treatment:OR: 75% oxygen, restricted intake | Tissue:Lung Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma Treatment:OR: 75% oxygen, restricted intake | Tissue:Plasma 11_12_15-THET 11_12-DiHETrE 5.3800 7.6500 7.7700 9.3300 5.9500 8.2500 6.2800 6.2000 7.8400 7.9500 9.4800 10.0000 8.7600 7.1700 8.2700 7.7200 11(12)-EpETE 23.8000 24.1000 37.1000 39.4000 27.3000 40.5000 32.0000 33.0000 23.8000 34.2000 20.6000 29.9000 26.0000 19.6000 31.0000 43.5000 11(12)-EpETrE 1010.0000 679.0000 1630.0000 1420.0000 1180.0000 1640.0000 1190.0000 1350.0000 1460.0000 1750.0000 1440.0000 1590.0000 2230.0000 1450.0000 1670.0000 2160.0000 11-HETE 3910.0000 2290.0000 2950.0000 3650.0000 2390.0000 2880.0000 2450.0000 2720.0000 2940.0000 2890.0000 3190.0000 2670.0000 3140.0000 3380.0000 2770.0000 2520.0000 12_13-DiHODE 6.2800 7.8500 3.9800 5.6400 11.5000 5.6500 1.7600 4.9500 5.5600 3.0600 15.1000 12.0000 2.6900 7.8100 12.2000 3.8900 12_13-DiHOME 114.0000 139.0000 86.5000 126.0000 200.0000 111.0000 84.9000 87.1000 66.2000 102.0000 204.0000 191.0000 83.8000 152.0000 204.0000 90.5000 12(13)-Ep-9-KODE 650.0000 382.0000 793.0000 731.0000 582.0000 841.0000 665.0000 865.0000 1020.0000 976.0000 1010.0000 811.0000 807.0000 933.0000 874.0000 535.0000 12(13)-EpODE 24.1000 23.9000 30.7000 22.4000 37.9000 28.9000 29.2000 26.3000 43.2000 27.9000 27.5000 18.7000 20.2000 47.9000 48.3000 19.8000 12(13)-EpOME 1470.0000 1360.0000 2550.0000 1890.0000 2240.0000 2320.0000 2090.0000 1770.0000 3450.0000 2530.0000 2020.0000 2160.0000 2190.0000 2820.0000 2460.0000 2380.0000 12-HEPE 10100.0000 3510.0000 4820.0000 7340.0000 1690.0000 3380.0000 3510.0000 4870.0000 1050.0000 1710.0000 2460.0000 2290.0000 2600.0000 1830.0000 1450.0000 907.0000 12-HETE 112000.0000 50600.0000 76900.0000 97500.0000 34100.0000 67700.0000 53500.0000 66700.0000 38700.0000 40800.0000 65100.0000 51600.0000 55900.0000 47600.0000 35600.0000 25800.0000 13-HODE 231000.0000 121000.0000 184000.0000 275000.0000 82600.0000 153000.0000 131000.0000 163000.0000 57500.0000 62500.0000 116000.0000 81900.0000 133000.0000 114000.0000 78400.0000 53600.0000 13-HOTE 11400.0000 4900.0000 7710.0000 12100.0000 2800.0000 5690.0000 4760.0000 6880.0000 1090.0000 1630.0000 3610.0000 2200.0000 3960.0000 4130.0000 2260.0000 1200.0000 13-KODE 12500.0000 13300.0000 38100.0000 29500.0000 25600.0000 35100.0000 19300.0000 21200.0000 16800.0000 27200.0000 19700.0000 21100.0000 35500.0000 34500.0000 14800.0000 28100.0000 14_15-DiHETE 14_15-DiHETrE 63.5000 30.5000 52.4000 80.6000 17.9000 35.7000 25.8000 43.4000 13.7000 17.8000 30.1000 31.7000 28.5000 22.1000 18.9000 16.3000 14(15)-EpETE 14(15)-EpETrE 709.0000 643.0000 1450.0000 1060.0000 1010.0000 1380.0000 1160.0000 994.0000 1360.0000 1550.0000 1200.0000 1240.0000 1720.0000 1420.0000 1400.0000 1780.0000 14-HDoHE 43300.0000 24800.0000 38200.0000 58200.0000 18300.0000 35000.0000 33200.0000 31800.0000 25500.0000 29900.0000 37900.0000 30600.0000 31200.0000 25600.0000 15800.0000 15700.0000 15_16-DiHODE 24.9000 31.3000 22.6000 24.6000 51.6000 26.8000 19.8000 14.6000 26.6000 24.1000 51.3000 54.8000 26.8000 53.9000 36.6000 23.8000 15(16)-EpODE 577.0000 723.0000 1080.0000 962.0000 1490.0000 1170.0000 812.0000 722.0000 651.0000 914.0000 1250.0000 745.0000 831.0000 2060.0000 1610.0000 915.0000 15-HEPE 6640.0000 3100.0000 4180.0000 5130.0000 1570.0000 3070.0000 3350.0000 4670.0000 864.0000 1490.0000 2260.0000 2150.0000 2330.0000 1670.0000 1350.0000 774.0000 15-HETE 26900.0000 11300.0000 18500.0000 21500.0000 6910.0000 14400.0000 13600.0000 16600.0000 8670.0000 8970.0000 16600.0000 11400.0000 11500.0000 11800.0000 8860.0000 5580.0000 15-HETrE 11100.0000 3680.0000 6930.0000 9170.0000 2640.0000 5750.0000 4920.0000 5850.0000 2290.0000 2700.0000 5560.0000 3680.0000 4540.0000 3630.0000 2770.0000 2020.0000 15-KETE 2970.0000 3310.0000 11800.0000 9510.0000 7380.0000 10800.0000 4970.0000 5400.0000 5560.0000 8240.0000 5720.0000 6220.0000 11900.0000 6590.0000 3600.0000 9810.0000 16(17)-EpDPE 132.0000 114.0000 304.0000 290.0000 220.0000 339.0000 263.0000 237.0000 351.0000 514.0000 351.0000 427.0000 401.0000 315.0000 283.0000 486.0000 17_18-DiHETE 17(18)-EpETE 42.3000 38.0000 39.1000 39.2000 43.9000 44.0000 55.7000 34.5000 43.4000 48.7000 35.1000 48.1000 34.7000 27.1000 33.9000 36.3000 17-HDoHE 27600.0000 11900.0000 18400.0000 28900.0000 8790.0000 15700.0000 18200.0000 17500.0000 16900.0000 18500.0000 21600.0000 18300.0000 15000.0000 12200.0000 8130.0000 7230.0000 19_20-DiHDoPA 5.5300 8.3500 8.4800 7.6900 8.5000 9.3300 7.1600 7.3300 10.4000 12.3000 9.6100 19.2000 5.2000 6.9000 6.3800 6.9200 19(20)-EpDPE 340.0000 349.0000 1020.0000 673.0000 722.0000 1030.0000 649.0000 636.0000 837.0000 1130.0000 633.0000 899.0000 1020.0000 587.0000 596.0000 1230.0000 20-HETE 144.0000 103.0000 75.3000 105.0000 116.0000 89.1000 104.0000 101.0000 128.0000 152.0000 124.0000 184.0000 138.0000 126.0000 127.0000 102.0000 4-HDoHE 649.0000 841.0000 373.0000 596.0000 479.0000 478.0000 380.0000 467.0000 786.0000 762.0000 742.0000 720.0000 423.0000 1270.0000 468.0000 872.0000 5_15-DiHETE 5_6-DiHETrE 133.0000 83.0000 99.7000 170.0000 106.0000 106.0000 87.7000 134.0000 101.0000 82.5000 89.3000 151.0000 111.0000 122.0000 127.0000 97.3000 5-HEPE 65.5000 82.4000 51.0000 46.0000 37.0000 36.5000 35.7000 46.7000 38.4000 39.7000 51.0000 40.7000 33.7000 72.5000 38.4000 30.8000 5-HETE 2310.0000 2150.0000 1220.0000 1380.0000 1160.0000 1150.0000 1120.0000 1310.0000 1820.0000 1300.0000 1970.0000 1350.0000 1390.0000 2870.0000 1420.0000 1280.0000 5-KETE 655.0000 634.0000 1500.0000 1470.0000 1070.0000 1840.0000 933.0000 1190.0000 1490.0000 1520.0000 1350.0000 1400.0000 1910.0000 1340.0000 894.0000 1720.0000 6-keto PGF1a 38.3000 44.2000 47.9000 58.3000 73.8000 79.8000 59.5000 60.8000 63.4000 66.2000 64.5000 60.6000 54.4000 74.5000 69.9000 65.8000 6-trans-LTB4 451.0000 337.0000 349.0000 1310.0000 91.3000 341.0000 161.0000 538.0000 106.0000 70.3000 293.0000 104.0000 198.0000 263.0000 154.0000 52.7000 8_15-DiHETE 357.0000 154.0000 218.0000 399.0000 70.5000 151.0000 116.0000 171.0000 64.7000 77.6000 134.0000 170.0000 111.0000 98.4000 74.1000 62.6000 8_9-DiHETrE 11.4000 11.6000 15.6000 14.4000 13.0000 13.6000 11.1000 12.4000 8.3400 12.3000 11.0000 19.4000 8.6300 11.6000 10.2000 11.2000 8(9)-EpETrE 317.0000 252.0000 571.0000 501.0000 389.0000 581.0000 392.0000 425.0000 536.0000 671.0000 517.0000 566.0000 760.0000 489.0000 556.0000 767.0000 8-HETE 3230.0000 1420.0000 1710.0000 2070.0000 829.0000 1360.0000 1170.0000 1690.0000 965.0000 929.0000 1730.0000 1120.0000 1190.0000 1520.0000 809.0000 621.0000 9_10-DiHODE 4.8200 5.1000 3.5900 4.5600 6.2300 4.9900 4.1400 3.5900 4.5700 4.2600 6.5500 8.0600 3.4900 4.8700 6.8700 4.1700 9_10-DiHOME 527.0000 590.0000 505.0000 557.0000 795.0000 543.0000 471.0000 472.0000 499.0000 540.0000 691.0000 911.0000 497.0000 579.0000 743.0000 488.0000 9(10)-EpODE 208.0000 195.0000 422.0000 386.0000 340.0000 382.0000 273.0000 299.0000 218.0000 314.0000 269.0000 255.0000 335.0000 496.0000 331.0000 289.0000 9(10)-EpOME 1370.0000 1030.0000 2030.0000 1570.0000 1670.0000 1960.0000 1680.0000 1580.0000 1610.0000 1900.0000 1660.0000 1720.0000 2010.0000 2320.0000 1850.0000 1950.0000 9_12_13-TriHOME 475.0000 319.0000 410.0000 1100.0000 201.0000 392.0000 314.0000 438.0000 240.0000 222.0000 358.0000 222.0000 346.0000 332.0000 252.0000 186.0000 9-HEPE 185.0000 94.3000 114.0000 128.0000 50.8000 63.8000 73.1000 101.0000 36.1000 47.1000 51.8000 49.7000 66.0000 62.1000 28.6000 35.4000 9-HETE 1760.0000 719.0000 724.0000 875.0000 390.0000 578.0000 502.0000 655.0000 566.0000 490.0000 891.0000 531.0000 555.0000 993.0000 484.0000 371.0000 9-HODE 8320.0000 4870.0000 5060.0000 8410.0000 4700.0000 4880.0000 4660.0000 5640.0000 3790.0000 3970.0000 5220.0000 3820.0000 4700.0000 7620.0000 4550.0000 3890.0000 9-HOTE 290.0000 191.0000 202.0000 302.0000 169.0000 168.0000 157.0000 204.0000 91.0000 118.0000 194.0000 121.0000 153.0000 325.0000 169.0000 110.0000 9-KODE 2560.0000 1420.0000 3110.0000 3350.0000 2720.0000 3440.0000 2260.0000 3400.0000 2580.0000 2990.0000 3250.0000 2530.0000 3580.0000 5280.0000 2700.0000 2700.0000 Lipoxin A4 17.6000 15.7000 67.1000 42.8000 40.4000 79.0000 32.1000 30.3000 49.8000 53.4000 45.2000 42.3000 82.9000 56.8000 22.5000 54.6000 LTB4 29.7000 16.1000 24.1000 60.6000 11.1000 28.0000 18.3000 35.5000 13.3000 7.1000 17.0000 8.9200 17.5000 20.7000 18.4000 8.7600 LTB5 PGF2a 25.5000 15.9000 17.8000 23.5000 16.6000 21.3000 18.7000 16.2000 28.2000 19.6000 21.7000 21.5000 16.0000 36.4000 27.8000 20.3000 Resolvin D1 Resolvin E1 Sum-TriHOME 1360.0000 960.0000 1060.0000 2200.0000 732.0000 1030.0000 1100.0000 1160.0000 1010.0000 1110.0000 1220.0000 1070.0000 914.0000 1130.0000 1010.0000 706.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 11,12,15-THET 11954043 UCDavis_Newman_ID 11,12-DiHETrE 5283146 C14774 UCDavis_Newman_ID 11(12)-EpETE 16061087 UCDavis_Newman_ID 11(12)-EpETrE 5283204 C14770 UCDavis_Newman_ID 11-HETE 14123410 UCDavis_Newman_ID 12,13-DiHODE 16061067 C14829 UCDavis_Newman_ID 12,13-DiHOME 10236635 C14829 UCDavis_Newman_ID 12(13)-Ep-9-KODE 5283007 UCDavis_Newman_ID 12(13)-EpODE 16061061 UCDavis_Newman_ID 12(13)-EpOME 5356421 C14826 UCDavis_Newman_ID 12-HEPE 10041593 UCDavis_Newman_ID 12-HETE 13786989 C14777 UCDavis_Newman_ID 13-HODE 5282947 UCDavis_Newman_ID 13-HOTE 10469728 UCDavis_Newman_ID 13-KODE 6446027 C14765 UCDavis_Newman_ID 14,15-DiHETE 16061119 UCDavis_Newman_ID 14,15-DiHETrE 5283147 C14775 UCDavis_Newman_ID 14(15)-EpETE 16061088 UCDavis_Newman_ID 14(15)-EpETrE 5283205 C14771 UCDavis_Newman_ID 14-HDoHE 11566378 UCDavis_Newman_ID 15,16-DiHODE 16061068 UCDavis_Newman_ID 15(16)-EpODE 16061056 UCDavis_Newman_ID 15-HEPE 16061131 UCDavis_Newman_ID 15-HETE 9966861 C04742 UCDavis_Newman_ID 15-HETrE 44322431 UCDavis_Newman_ID 15-KETE 5280701 C04577 UCDavis_Newman_ID 16(17)-EpDPE 14392758 UCDavis_Newman_ID 17,18-DiHETE 16061120 UCDavis_Newman_ID 17(18)-EpETE 16061089 C13843 UCDavis_Newman_ID 17-HDoHE 6439179 UCDavis_Newman_ID 19,20-DiHDoPA 16061148 UCDavis_Newman_ID 19(20)-EpDPE 11631565 UCDavis_Newman_ID 20-HETE 123803 C14748 UCDavis_Newman_ID 4-HDoHE 14429109 UCDavis_Newman_ID 5,15-DiHETE 59878863 UCDavis_Newman_ID 5,6-DiHETrE 5283142 C14772 UCDavis_Newman_ID 5-HEPE 6439678 UCDavis_Newman_ID 5-HETE 9862886 C04805 UCDavis_Newman_ID 5-KETE 5283159 C14732 UCDavis_Newman_ID 6-keto PGF1a 5280888 C05961 UCDavis_Newman_ID 6-trans-LTB4 5283128 UCDavis_Newman_ID 8,15-DiHETE 53480358 UCDavis_Newman_ID 8,9-DiHETrE 5283144 C14773 UCDavis_Newman_ID 8(9)-EpETrE 5353364 UCDavis_Newman_ID 8-HETE 11976122 C14776 UCDavis_Newman_ID 9,10-DiHODE 16061066 UCDavis_Newman_ID 9,10-DiHOME 9966640 C14828 UCDavis_Newman_ID 9(10)-EpODE 16061060 UCDavis_Newman_ID 9(10)-EpOME 6246154 C14825 UCDavis_Newman_ID 9,12,13-TriHOME 9858729 C14833 UCDavis_Newman_ID 9-HEPE 16061129 UCDavis_Newman_ID 9-HETE 14123398 UCDavis_Newman_ID 9-HODE 5282944 UCDavis_Newman_ID 9-HOTE 53480359 UCDavis_Newman_ID 9-KODE 9839084 C14766 UCDavis_Newman_ID Lipoxin A4 5280914 C06314 UCDavis_Newman_ID LTB4 5280492 C02165 UCDavis_Newman_ID LTB5 5283125 UCDavis_Newman_ID PGF2a 5280363 C00639 UCDavis_Newman_ID Resolvin D1 16061135 C18178 UCDavis_Newman_ID Resolvin E1 44251266 C18171 UCDavis_Newman_ID Sum-TriHOME UCDavis_Newman_ID METABOLITES_END #END