#METABOLOMICS WORKBENCH Metadata-Wedgwood-RatModel-Newman DATATRACK_ID:376 STUDY_ID:ST000253 ANALYSIS_ID:AN000400 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 -Plasma 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 Plasma results MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nM MS_METABOLITE_DATA_START Samples WEDG-1 WEDG-1 WEDG-10 WEDG-10 WEDG-20 WEDG-20 WEDG-7 WEDG-7 PAW-13 PAW-13 PAW-16 PAW-16 PAW-4 PAW-4 PAW-8 PAW-8 WEDG-15 WEDG-15 WEDG-17 WEDG-17 WEDG-19 WEDG-19 WEDG-6 WEDG-6 PAW-15 PAW-15 PAW-3 PAW-3 PAW-5 PAW-5 PAW-7 PAW-7 WEDG-14 WEDG-14 WEDG-18 WEDG-18 WEDG-2 WEDG-2 WEDG-3 WEDG-3 PAW-10 PAW-10 PAW-12 PAW-12 PAW-6 PAW-6 PAW-9 PAW-9 WEDG-11 WEDG-11 WEDG-13 WEDG-13 WEDG-5 WEDG-5 WEDG-9 WEDG-9 PAW-1 PAW-1 PAW-11 PAW-11 PAW-14 PAW-14 PAW-2 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: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: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: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: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: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: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: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 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 2.5400 5.9200 6.7100 7.3800 16.8000 12.5000 15.6000 4.9000 11.6000 13.9000 7.8200 13.1000 14.0000 16.7000 23.8000 17.0000 11(12)-EpETE 11(12)-EpETrE 0.8770 0.8440 1.4200 1.2000 0.9400 0.9490 1.3000 1.3300 1.3600 2.6800 1.0600 2.0600 1.2200 1.0200 1.7100 1.7700 11-HETE 5.9400 6.0200 11.0000 4.2700 7.0000 4.5000 8.2500 7.8100 6.5300 18.9000 16.4000 7.2900 19.3000 8.5900 13.7000 10.4000 12_13-DiHODE 12.1000 7.9700 15.4000 14.0000 14.4000 12.5000 24.2000 13.6000 7.4100 17.3000 13.6000 8.8600 6.8000 10.4000 14.0000 20.6000 12_13-DiHOME 126.0000 74.2000 180.0000 161.0000 191.0000 169.0000 336.0000 189.0000 94.2000 209.0000 168.0000 87.1000 115.0000 143.0000 173.0000 267.0000 12(13)-Ep-9-KODE 20.4000 21.9000 43.0000 5.3300 74.6000 28.6000 66.3000 73.4000 10.3000 73.0000 87.5000 41.0000 44.7000 23.2000 41.6000 214.0000 12(13)-EpODE 0.4760 0.3930 2.2700 2.1600 0.7910 1.8700 3.6100 0.4890 1.4900 0.8750 1.8400 14.5000 0.8210 0.4260 0.4470 1.7900 12(13)-EpOME 7.7300 5.9900 31.2000 26.4000 17.1000 25.1000 63.2000 8.0200 25.1000 15.4000 33.7000 219.0000 12.2000 9.2400 9.8500 29.9000 12-HEPE 19.7000 20.8000 42.6000 5.1300 20.1000 8.5200 36.2000 26.5000 9.5400 82.6000 67.8000 17.9000 59.0000 23.1000 43.8000 40.4000 12-HETE 406.0000 435.0000 934.0000 107.0000 441.0000 202.0000 633.0000 447.0000 197.0000 1460.0000 1530.0000 345.0000 1050.0000 349.0000 766.0000 776.0000 12-HpETE screen 13-HODE 697.0000 695.0000 1420.0000 383.0000 1520.0000 650.0000 2700.0000 1650.0000 408.0000 3060.0000 3600.0000 820.0000 1120.0000 765.0000 2160.0000 2870.0000 13-HOTE 53.7000 78.4000 131.0000 22.9000 120.0000 46.0000 228.0000 143.0000 24.1000 241.0000 288.0000 56.3000 87.3000 46.2000 146.0000 189.0000 13-HpODE screen 13-KODE 37.4000 30.0000 60.3000 16.3000 77.6000 26.4000 98.5000 79.8000 15.8000 106.0000 102.0000 45.0000 42.7000 27.7000 75.1000 210.0000 14_15-DiHETE 2.6700 6.3300 6.1500 5.6100 8.0500 7.5000 9.2500 5.9100 5.7800 9.3500 5.7000 5.7300 9.1800 8.6000 15.9000 9.6600 14_15-DiHETrE 4.6600 8.3900 9.4400 11.7000 27.1000 17.3000 23.1000 7.6400 11.4000 14.9000 8.3000 10.1000 15.6000 18.4000 31.1000 20.6000 14(15)-EpETE 14(15)-EpETrE 0.6050 0.7260 0.8880 0.7030 1.1000 0.6910 0.8550 0.5880 1.4900 1.2400 0.8160 2.1700 0.8250 0.7570 0.8210 1.3100 14-HDoHE 106.0000 208.0000 271.0000 26.1000 174.0000 92.9000 330.0000 186.0000 56.5000 591.0000 871.0000 132.0000 491.0000 115.0000 380.0000 380.0000 15_16-DiHODE 60.1000 44.1000 60.4000 53.5000 92.6000 68.6000 111.0000 91.0000 36.4000 114.0000 61.3000 32.6000 71.6000 99.0000 117.0000 94.5000 15(16)-EpODE 29.2000 16.8000 59.2000 46.6000 53.2000 61.2000 111.0000 57.5000 47.7000 86.9000 77.0000 83.0000 75.7000 54.2000 62.9000 97.2000 15-deoxy PGJ2 15-HEPE 9.8800 15.0000 23.7000 3.6400 15.0000 6.7100 23.8000 16.6000 3.1900 46.1000 51.7000 8.7800 31.0000 10.8000 27.8000 23.7000 15-HETE 29.8000 46.9000 75.8000 11.5000 42.1000 25.2000 83.9000 43.3000 18.8000 132.0000 168.0000 30.0000 84.6000 31.6000 82.6000 82.6000 15-HETrE 11.0000 17.7000 27.4000 4.7500 15.4000 8.5700 34.3000 22.8000 5.3100 54.6000 62.1000 12.4000 36.3000 12.9000 32.5000 29.5000 15-HpETE screen 15-KETE 0.6850 4.2700 2.5400 1.5000 3.9800 1.2200 2.2900 6.2900 2.9500 6.1900 5.2800 4.5900 6.1000 2.8300 7.0500 13.6000 16(17)-EpDPE 17_18-DiHETE 30.6000 23.1000 34.7000 35.9000 29.1000 27.2000 40.5000 36.1000 26.2000 60.9000 37.1000 23.7000 37.2000 57.6000 85.2000 63.0000 17(18)-EpETE 0.7250 0.3590 1.5700 1.6900 0.9590 0.9690 1.2600 0.9370 0.9700 1.7900 1.4000 2.6200 0.9920 0.9470 0.8490 1.1900 17-HDoHE 135.0000 249.0000 342.0000 36.2000 164.0000 94.4000 434.0000 158.0000 53.4000 570.0000 695.0000 98.3000 488.0000 107.0000 291.0000 279.0000 19_20-DiHDoPA 2.9200 2.7500 2.7200 2.6800 3.5200 5.7400 3.5300 2.7600 2.7500 9.2200 2.8300 2.9200 4.2400 8.2800 8.0500 8.7500 19(20)-EpDPE 1.8800 1.7800 3.2900 3.6000 2.4500 2.7600 3.1700 3.3200 3.6900 3.5500 2.4300 5.0000 4.0500 3.1600 3.0000 4.7700 20-carboxy-LTB4 20-HETE 3.7900 2.1300 0.5520 5.7600 4.1900 1.0000 2.8200 10.5000 6.2300 7.8200 5.8500 13.7000 13.8000 11.4000 10.2000 7.0500 20-hydroxy-LTB4 4-HDoHE 3.1400 2.7300 4.6500 3.2200 3.1200 2.4500 4.6800 3.1900 6.2200 9.4100 6.8700 3.7000 5.7900 4.2000 5.1600 6.4800 5_15-DiHETE 0.3020 0.3330 0.5230 0.3300 0.4010 0.2890 0.4340 0.3070 0.2740 1.2500 1.1200 0.1840 0.3020 0.5730 0.3670 0.4850 5_6-DiHETrE 0.1940 0.3910 0.4240 0.3830 0.9860 0.3940 0.5850 0.3080 0.7210 0.7780 0.5610 0.6580 1.4400 1.4900 1.8900 1.1300 5-HEPE 1.1500 1.0400 1.3800 1.4200 1.1900 0.6500 2.0700 1.2900 1.6100 2.7700 2.0400 1.8200 2.3700 2.6600 2.6900 2.1100 5-HETE 7.1400 5.1800 10.5000 6.2700 6.8700 6.4900 9.3700 9.7900 11.8000 23.0000 16.2000 10.5000 22.1000 12.0000 15.1000 17.2000 5-HpETE screen 5-KETE 0.7090 0.6220 0.6850 0.3880 1.0100 0.5330 0.9990 1.6300 0.9090 1.6000 1.7700 1.0900 2.0600 1.2200 1.6600 2.0200 6-keto PGF1a 0.3680 0.3310 0.9730 0.3820 0.1740 0.6350 0.6640 0.4920 0.5690 1.0400 0.4950 1.1500 2.9000 0.8340 0.9520 1.4700 6-trans-LTB4 3.9800 4.0300 8.0000 0.7140 10.1000 2.9700 8.9300 10.5000 1.8300 14.1000 28.9000 4.0400 20.2000 4.3200 13.4000 16.3000 8_15-DiHETE 0.6160 0.7450 0.8410 0.2940 1.0700 0.8410 2.1600 1.9100 0.6960 4.9200 8.2300 1.2900 2.4100 0.9020 4.0200 3.8400 8_9-DiHETrE 0.9340 1.4300 1.2100 2.0100 4.3200 2.8600 3.3600 1.6400 2.6500 3.9200 2.0400 2.5800 4.2100 4.8400 7.1500 4.5600 8(9)-EpETrE 8-HETE 6.7100 9.9400 15.1000 3.6400 8.7500 5.6900 13.1000 12.0000 5.9100 25.5000 32.3000 8.3200 20.7000 9.4800 19.9000 17.2000 9_10-13-TriHOME 34.4000 19.7000 75.6000 11.4000 37.5000 15.6000 76.2000 58.0000 12.2000 93.3000 97.0000 21.2000 36.2000 16.5000 46.0000 89.2000 9_10-DiHODE 4.4300 3.0200 5.8300 5.8200 5.5000 5.1300 9.2300 5.6900 3.2600 6.1600 4.3100 5.1200 3.2200 3.9200 5.0700 8.0600 9_10-DiHOME 300.0000 224.0000 380.0000 378.0000 554.0000 406.0000 779.0000 461.0000 223.0000 528.0000 367.0000 297.0000 317.0000 364.0000 485.0000 662.0000 9(10)-EpODE 2.2500 0.9870 3.7500 1.9100 3.0100 2.9700 7.5600 3.0100 2.4300 5.1000 4.4200 6.6500 3.7700 2.0500 3.3200 6.4300 9(10)-EpOME 2.4900 2.9200 6.8400 5.5800 5.6800 5.1100 16.3000 3.9300 5.9700 6.6200 8.8800 24.6000 4.8400 3.7200 4.2500 10.0000 9_12_13-TriHOME 30.1000 17.8000 69.8000 10.2000 30.9000 12.7000 66.9000 60.9000 10.9000 113.0000 91.8000 14.5000 35.4000 13.8000 48.5000 81.3000 9-HEPE 0.4990 0.5580 0.6920 0.3680 0.5000 0.4040 0.6620 0.5620 0.4020 1.5200 1.3900 0.6820 0.9790 0.8300 1.1900 0.7750 9-HETE 2.3200 3.5000 6.1500 1.7400 3.2600 1.9000 5.8300 3.6400 3.0800 9.7200 8.6000 2.9300 7.4600 3.5800 6.3200 6.1400 9-HODE 55.3000 51.0000 96.2000 60.6000 90.8000 54.8000 166.0000 73.9000 81.7000 220.0000 155.0000 111.0000 105.0000 118.0000 174.0000 222.0000 9-HOTE 5.6800 4.7000 8.6900 5.3100 9.4700 5.9900 16.3000 8.2400 9.9300 25.6000 20.4000 13.9000 10.2000 15.1000 21.4000 29.2000 9-HpODE screen 9-KODE 17.1000 14.1000 28.3000 5.2900 21.0000 13.5000 42.4000 18.9000 16.9000 39.2000 46.3000 23.8000 25.2000 21.2000 30.6000 53.1000 Hepoxilin A3 Lipoxin A4 1.0700 2.0700 1.9600 1.2100 0.9410 0.5680 1.7500 0.7460 1.7300 4.3300 2.1400 1.8700 1.5900 1.4900 2.5800 2.1500 LTB4 LTB5 LTE4 PGD2 7.2000 1.4500 7.0500 1.4500 2.8700 1.7500 1.8700 0.8660 1.1200 12.8000 2.8100 4.5300 7.8100 3.6400 2.8900 4.1300 PGE1 PGE2 10.1000 2.9800 11.8000 2.3300 5.2900 1.6800 2.3200 1.9400 1.7400 16.9000 1.9400 7.2700 8.6400 5.9700 3.4800 2.9900 PGE3 PGF2a 4.1400 0.7750 3.6000 0.6710 2.8200 0.1340 0.6780 0.5720 0.3740 2.6100 0.1400 0.4240 2.5600 0.5180 0.5070 0.8190 PGF3 PGJ2/ d 12-PGJ2 0.8710 0.1420 0.8560 0.2140 0.5230 0.3720 0.0940 0.1960 0.1920 1.1600 0.4090 0.4580 0.9670 0.2650 0.6760 0.2510 Resolvin D1 Resolvin E1 TXB2 5.1700 4.2300 11.0000 1.6600 3.7000 1.8000 3.2900 3.0900 5.6400 24.1000 2.5300 13.2000 35.6000 18.3000 8.5600 5.1100 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 12-HpETE screen 5280892 C05965 UCDavis_Newman_ID 13-HODE 5282947 UCDavis_Newman_ID 13-HOTE 10469728 UCDavis_Newman_ID 13-HpODE screen 1426 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-deoxy PGJ2 5311211 C14717 UCDavis_Newman_ID 15-HEPE 16061131 UCDavis_Newman_ID 15-HETE 9966861 C04742 UCDavis_Newman_ID 15-HETrE 44322431 UCDavis_Newman_ID 15-HpETE screen 5280893 C05966 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-carboxy-LTB4 5280877 C05950 UCDavis_Newman_ID 20-HETE 123803 C14748 UCDavis_Newman_ID 20-hydroxy-LTB4 5280745 C04853 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-HpETE screen 5280778 C05356 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 9,10-13-TriHOME 5282965 C14835 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-HpODE screen 9548877 C14827 UCDavis_Newman_ID 9-KODE 9839084 C14766 UCDavis_Newman_ID Hepoxilin A3 5460414 C14808 UCDavis_Newman_ID Lipoxin A4 5280914 C06314 UCDavis_Newman_ID LTB4 5280492 C02165 UCDavis_Newman_ID LTB5 5283125 UCDavis_Newman_ID LTE4 5280879 C05952 UCDavis_Newman_ID PGD2 448457 C00696 UCDavis_Newman_ID PGE1 5280723 C04741 UCDavis_Newman_ID PGE2 5280360 C00584 UCDavis_Newman_ID PGE3 5280937 C06439 UCDavis_Newman_ID PGF2a 5280363 C00639 UCDavis_Newman_ID PGF3 5280940 C06476 UCDavis_Newman_ID PGJ2/ d 12-PGJ2 5280885 C05958 UCDavis_Newman_ID Resolvin D1 16061135 C18178 UCDavis_Newman_ID Resolvin E1 44251266 C18171 UCDavis_Newman_ID TXB2 5283137 C05963 UCDavis_Newman_ID METABOLITES_END #END