#METABOLOMICS WORKBENCH mlafrano_20150914_9891221_mwtab.txt DATATRACK_ID:377 STUDY_ID:ST000255 ANALYSIS_ID:AN000403 PROJECT_ID:PR000207 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolomics of Neonatal Pulmonary Hypertension (in Preterm Infants) PR:PROJECT_TYPE Case-control study PR:PROJECT_SUMMARY This study aimed to determine metabolic patterns in cord blood associated with PR:PROJECT_SUMMARY development of pulmonary hypertension (PH) in human preterm infants. Umbilical PR:PROJECT_SUMMARY blood was acquired from a nested case-control study of 20 premature PR:PROJECT_SUMMARY age <37 weeks) infants with PH (cases) and 20 infants without PH (controls) PR:PROJECT_SUMMARY from Prentice NICU birth cohort. Case and control infants were matched by PR:PROJECT_SUMMARY gender, and gestational age. Archived cord blood plasma underwent metabolomics 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 #STUDY ST:STUDY_TITLE NIH WCMC Pilot & Feasibility Project: Metabolomics of Neonatal Pulmonary ST:STUDY_TITLE in human ST:STUDY_TYPE Case-control study ST:STUDY_SUMMARY Targeted metabolomic analyses of oxylipins were performed on 40 human umbilical ST:STUDY_SUMMARY plasma samples collected from infants born prematurely (gestational age <37 ST:STUDY_SUMMARY Samples were analyzed by UPLC-MS/MS using a Waters Acquity UPLC and detected on ST:STUDY_SUMMARY API 4000 QTrap (AB Sciex, Framingham, MA, USA) by multiple reaction monitoring ST:STUDY_SUMMARY after negative mode electrospray ionization. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Nutrition 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:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 16 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE Gestational age <37 weeks #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - BP009 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP028 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP090 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP122 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP169 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP191 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP253 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP332 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP333 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP342 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP369 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP388 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP406 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP408 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP476 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP496 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP588 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP700 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP751 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP819 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP875 Treatment:no PH (no pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP010 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP121 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP132 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP158 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP185 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP289 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP295 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP312 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP385 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP407 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP497 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP515 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP516 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP522 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP541 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP732 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - BP832 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - P003 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - P288 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - P295 Treatment:PH (pulmonary hypertension) SUBJECT_SAMPLE_FACTORS - P302 Treatment:PH (pulmonary hypertension) #COLLECTION CO:COLLECTION_SUMMARY - CO:COLLECTION_PROTOCOL_FILENAME NewmanLab-FreeOxys-Protocol-P.pdf CO:SAMPLE_TYPE Umbilical cord plasma CO:STORAGE_CONDITIONS - 80°C CO:STORAGE_VIALS Eppendorf tubes #TREATMENT TR:TREATMENT_SUMMARY Nested case-control study TR:TREATMENT_PROTOCOL_FILENAME NewmanLab-FreeOxys-Protocol-P.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma was added directly to a Waters Ostro plate, mixed with the surrogates, SP:SAMPLEPREP_SUMMARY and acetonitrile and the extract eluted through. The extracts were dried, SP:SAMPLEPREP_SUMMARY in 100?L 50:50 methanol:acetonitrile with internal standards SP:SAMPLEPREP_SUMMARY and filtered at 0.1 µm prior to analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME NewmanLab-FreeOxys-Protocol-P.pdf SP:EXTRACTION_METHOD Ostro plate SP:EXTRACT_CLEANUP Ostro plate SP:EXTRACT_STORAGE - 20 °C SP:SAMPLE_RESUSPENSION 100 µL SP:SAMPLE_SPIKING See sample prep protocol file SP:ORGAN Umbilical cord plasma #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Oxylipin analysis CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME - CH:METHODS_FILENAME NewmanLab-FreeOxys-Protocol-P.pdf 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 0.1% acetic acid CH:SOLVENT_B 90% ACN / 10% IPA 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:ANALYSIS_TYPE MS AN:LABORATORY_NAME Newman 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:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE See protocol file MS:CAPILLARY_VOLTAGE NEGATIVE MS:MS_COMMENTS Oxylipins analysis #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS % Area Ratio MS_METABOLITE_DATA_START Samples BP009 BP009 BP028 BP028 BP090 BP090 BP122 BP122 BP169 BP169 BP191 BP191 BP253 BP253 BP332 BP332 BP333 BP333 BP342 BP342 BP369 BP369 BP388 BP388 BP406 BP406 BP408 BP408 BP476 BP476 BP496 BP496 BP588 BP588 BP700 BP700 BP751 BP751 BP819 BP819 BP875 BP875 BP010 BP010 BP121 BP121 BP132 BP132 BP158 BP158 BP185 BP185 BP289 BP289 BP295 BP295 BP312 BP312 BP385 BP385 BP407 BP407 BP497 BP497 BP515 BP515 BP516 BP516 BP522 BP522 BP541 BP541 BP732 BP732 BP832 BP832 P003 P003 P288 P288 P295 P295 P302 P302 Factors Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:no PH (no pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) Treatment:PH (pulmonary hypertension) 10-Nitrolinoleate 10-Nitrooleate 11_12-DiHETrE 3.2500 3.5000 1.5100 2.7200 2.5400 3.9500 3.9700 1.2700 3.3600 2.5000 3.0800 4.2800 2.1500 2.6300 3 5.3800 1.1900 2.7200 3.6100 8.2500 2.8700 3.8900 2.0100 5.8000 1.9900 3.2800 4.1500 2.3700 8.9500 0.3410 4.8100 3.8300 3.0900 6.9500 5.1200 3.3200 5.7100 3.6600 3.6400 6.7200 3.0500 1.2300 11(12)-EpETE 11(12)-EpETrE 11-HETE 17.5000 25.3000 12.9000 9.4000 2.7900 8.9000 5.2500 2.7600 4.8200 8.1100 7.0300 5.5200 6.0300 3.8700 8.2400 6.2400 5.2700 6.0600 5.0200 26 12.7000 21.4000 19.6000 24.2000 7.0200 9.4600 20.4000 3.8300 13.5000 0.8030 52.1000 6.2300 18.4000 26.3000 10.8000 6.9000 12.9000 11.9000 6.5700 23 6.8000 2.3900 12_13-DiHODE 12_13-DiHOME (Area Ratio%) 0.0336 0.0094 0.0100 0.0334 0.0105 0.0130 0.0159 0.0207 0.0131 0.0116 0.0210 0.0178 0.0094 0.0156 0.0291 0.0183 0.0070 0.0210 0.0129 0.0204 0.0145 0.0133 0.0552 0.0272 0.0487 0.0226 0.0670 0.0219 0.0393 0.0075 0.0719 0.0267 0.0525 0.0195 0.0207 0.0224 0.0238 0.0165 0.0227 0.0283 0.0244 0.0096 12(13)-Ep-9-KODE 2.6900 0.7850 0.6440 2.3700 1.3400 1.7700 0.5170 1.6700 1.1900 8.0800 0.7820 1.4500 1.1800 1.3700 1.1000 1.0300 0.7410 1.0700 1.8400 1.2000 0.6830 0.7210 3.3500 0.9500 3.7900 2.0300 44.7000 9.7500 3.2000 13 2.1400 1.4800 2 2.4100 1.6100 1.8200 0.6610 1.5000 1.4600 2.7700 1.1000 1.0900 12(13)-EpODE 12(13)-EpOME 5.8100 1.9200 1.1400 4.0700 2.4200 3.9000 1.4100 2.5300 1.1800 2.1700 3.4900 1.3300 2.7600 3.6700 2.6200 3.5800 0.5820 1.9000 1.8700 2.0900 0.7290 1.7800 3.0800 2.3800 3.2800 4.7800 5.9400 4.9100 3.6600 14 9.5100 2.1900 5.0100 4.3500 2.0200 2.2000 2.4900 1.5900 3.3300 3.2000 2.0500 1.2500 12-HEPE 1.3600 1.9200 0.3130 0.6330 0.1500 0.2840 0.0216 0.4350 0.1800 0.3210 0.4300 4.0700 0.2820 0.3460 0.1080 0.1370 0.2260 0.2030 0.1850 0.9960 0.4170 1.5000 2.4500 4.2000 1.1300 0.5330 0.5620 0.2550 0.8320 0.0904 50.3000 0.2550 3.9300 0.8150 0.2070 0.1550 0.2890 0.4920 0.2330 2.4800 0.3760 0.0186 12-HETE 153 304 22.4000 42.8000 7.8300 9.4100 5.9600 7.3400 6.1800 11.7000 37 88.7000 7.6100 7.8300 12.3000 7.3100 13.3000 9.3500 9.7500 62.5000 27.5000 336 215 430 29.9000 56.7000 36 7.3200 15.1000 4.2700 4860 6.7700 100 56.5000 13.3000 21.1000 31.6000 24.9000 9.2900 174 12.5000 4.3900 12-HpETE screen 13-HODE 27.2000 18.3000 15.1000 21.3000 9.0100 13 9.8200 13.5000 13 35.2000 15 14.6000 9.3500 15.1000 18.3000 12.2000 6.2200 15.1000 12.8000 23.7000 16.6000 8.5500 27.7000 29 33.9000 25.1000 217 32.9000 25.4000 21.9000 48.3000 16.9000 34.8000 29.4000 26.3000 25.9000 19.4000 28.5000 15.3000 62.5000 18.5000 8.9100 13-HOTE 1.3900 1.3200 1.6600 1.7700 0.3380 0.9240 1.1400 1.0100 0.7700 2.3000 2.1700 1.0500 0.8730 0.4450 1.4300 0.4900 0.2710 2.0700 0.6110 0.8250 0.7540 0.8060 3.7300 1.3300 3.8900 1.1400 19.3000 5.4700 3.1100 15.8000 2.4600 0.4440 1.2800 2.0900 1.5600 2.1100 1.2100 1.4300 1.2700 9.3700 0.4760 0.4260 13-HpODE screen 13-KODE 4.9700 0.6510 1.2900 2.8400 1.3000 2.5000 2.6700 3.1400 1.4000 13.4000 2.6800 0.9520 1.9900 2.9700 2.1400 1.1200 0.9670 2.5800 1.0200 2 1.6100 2.6400 10.7000 3.6900 5.5900 3.7100 68.9000 9.2500 1.8600 25.6000 2.4700 1.9500 1.9100 5.2600 3.6000 1.9800 2.1000 2.6100 2.1600 3.6800 3.1400 2.7300 14_15-DiHETE 0.5190 0.6960 0.5380 1.4400 0.7760 0.8580 0.5960 0.4460 0.9600 1.3700 0.6600 2.3100 1.8000 0.5300 0.3770 0.0502 0.6630 1.3200 1.8600 0.4500 1.2100 1.0400 2.0500 0.5430 0.8610 2.3300 1.1500 8.3000 0.4340 0.8460 0.7460 1.7100 1.8700 1.0900 1.3200 1.2500 0.7850 1.0700 2.5500 0.7500 0.8440 14_15-DiHETrE 3.8000 3.2000 1.1700 2.4700 2.1600 2.5600 2.3100 1.0900 2.3100 2.1900 2.7300 3.5000 1.8700 2.2500 2.4300 3.4200 0.9050 2.2900 3.1300 5.3000 1.7900 4.0700 2.2200 4.4600 1.8000 3.9500 3.2900 1.9000 6.8100 0.3370 3.4600 2.5900 2.8900 4.1400 3 2.6900 5.1100 2.3900 3.1700 5.0500 2.1900 1.4600 14(15)-EpETE 14(15)-EpETrE 2.0200 1.4600 0.4250 0.7720 0.5480 0.4420 0.4400 0.2470 0.2420 0.3490 0.3040 0.9550 0.3490 0.6420 0.4440 0.5330 0.2150 0.7690 0.0484 0.1570 0.8920 0.7400 0.3210 2.1900 0.2760 2.5400 0.6870 1.6100 0.5640 0.2880 0.6600 0.3470 0.2040 1.2400 0.5970 0.2090 0.0902 14-HDoHE 28.2000 60 5.4500 13.3000 1.9500 5.1700 6.5700 3.5400 9.8800 5.3900 26.4000 3.1400 7.6000 3.4900 5.8200 2.4700 23.1000 14.6000 56.7000 39.7000 83.9000 14.4000 13 20.1000 3.6100 6.5100 1.2000 1860 63.7000 13.3000 3.8900 8.9900 1.7100 61.5000 6.3500 1.0400 15_16-DiHODE 5.5400 1.3700 1.2600 17.5000 1.3500 2.0200 2.4500 0.7900 1.4100 0.7120 0.8070 1.7600 2.1200 2.4200 1.6900 2.2600 0.6880 0.7820 0.9950 1.9500 28.2000 3.2800 5.1300 3.2300 8.3300 3.4000 6.3900 1.6000 6.5800 2.3800 8.3700 1.6500 2.9100 1.8200 1.2900 1.7400 2.3000 2.8500 2.8600 1.3200 15(16)-EpODE 2.7100 0.3570 10.9000 1.2700 0.8000 1.3600 0.6980 0.6030 1.3700 1.5300 0.8810 0.5450 1.8900 1.3200 1.0200 1.9300 0.7570 0.5730 0.7570 16.3000 1.1200 3.0300 1.7500 2.7500 7.5000 12.2000 3.1900 1.9400 4.8400 2.1300 0.9100 0.8090 0.9590 0.6220 1.7900 0.7260 0.4500 1.1500 15-deoxy PGJ2 15-HEPE 0.2670 0.1400 0.1770 0.5410 0.1640 0.4230 0.2090 0.3900 0.1670 0.3990 0.1760 0.6260 0.2920 0.0864 0.0761 0.2430 0.1520 0.3990 0.6560 0.6230 0.6890 0.1580 0.5750 0.2830 0.4370 0.0196 1.1000 0.6880 0.6270 0.9380 1.1200 0.1120 0.2260 0.4200 0.1060 0.1730 0.1840 0.1440 0.7650 0.2030 0.3860 0.0174 15-HETE 18.3000 30.8000 10.1000 14.1000 4.0700 11.2000 6.3300 4.7000 7.0800 9.1900 7.5700 6.4000 6.6900 5.0600 10.6000 8.0500 6.9800 9.4300 5.8500 32.1000 19.3000 23.7000 22.5000 22.5000 7.7000 11.1000 23.2000 6.5700 20.5000 0.6050 77.6000 8.7800 17.6000 32.5000 17.4000 8.6700 13.9000 14.7000 6.3100 24.2000 10.9000 3.9100 15-HpETE screen 15-KETE 15-Keto PGE2 0.0970 0.0591 0.0570 0.1050 0.0374 0.1590 0.4150 0.0915 0.1050 0.1300 0.1790 0.0314 0.1400 0.0624 0.3700 0.1940 0.0488 0.4780 0.5000 0.0731 0.1260 0.3040 0.8420 0.0293 0.0321 0.4490 0.1280 0.0331 0.0665 0.1200 0.0274 16(17)-EpDPE 17_18-DiHETE 13.1000 5.9100 2.3300 9.5200 3.3400 6.8600 9.8600 3.0600 8.8100 5.2300 13.2000 11.1000 10.5000 4.6100 7.8800 0.8710 0.7260 4.5700 13.1000 3.2300 12.6000 13.6000 12 6.6200 10.5000 11.1000 0.4730 28.1000 0.8500 9.4100 6.7800 5.1500 13 5.5400 5.6800 7.4900 6.1000 5.2100 10.5000 10.3000 6.4000 17(18)-EpETE 17-HDoHE 8.0500 9.1300 5.1900 6.9100 1.9500 12.6000 9.0100 3.6500 7.3600 7.3100 2.8600 5.2000 2.9200 4.9000 10.7000 7.3400 5.0100 5.3700 3.2800 31.6000 26.8000 6.0900 12.7000 8.2600 10.3000 8.3400 44.2000 3.1100 16.5000 6.5800 52.2000 7.8800 9.1300 34.2000 17.8000 4.8400 16.4000 14.1000 4.4400 13.4000 8.9000 4.8500 19_20-DiHDoPE 5.2400 3.5000 1.4700 2.9900 2.7100 5.1900 3.1700 1.9000 2.9100 2.5700 2.9900 5.3400 2.4100 4.2100 2.8100 2.8700 0.5300 2.8800 1.8600 5.5200 1.7100 3.9300 3.1500 5.0300 2.8000 6.6300 4.6300 2.3800 9.0800 0.6030 4.9900 2.7200 3.4500 5.8300 2.8500 3.4600 6.4300 3.2100 3.3500 7.9000 3.9200 2.3600 19(20)-EpDPE 2.8900 1.2500 96.9000 24.4000 6.2100 6.6000 8.1300 11 2.5900 19.2000 7.6200 8.7600 66.3000 2.1700 1.3800 9.7300 78.4000 592 19.8000 31.9000 2.5300 8.7200 213 9.9200 20-HETE 4-HDoHE 11 123 200 9.8300 14.8000 428 15.9000 208 68.1000 710 48.6000 22.9000 260 324 67.4000 28.2000 73.7000 150 81.4000 43.2000 89.6000 270 1090 8.9100 33.6000 104 184 236 768 716 195 460 150 210 72.6000 12.7000 52.3000 87.8000 34.3000 84.3000 99.6000 74.6000 5_15-DiHETE 5_6-DiHETrE 0.8510 0.9320 0.4150 0.7880 0.4510 1.7600 0.9750 0.2470 0.7900 0.9270 0.5300 1.1200 0.2830 0.3460 0.7630 1.7100 0.1650 0.5960 0.8430 4.4400 1.3500 0.4950 0.9120 1.0600 0.7220 0.8910 0.6430 0.9080 1.1900 0.2050 2.3200 1.6200 0.7170 2.9600 1.2800 0.3640 1.3900 1.3400 0.6260 2.1700 0.8000 0.4240 5-HEPE 0.5680 0.3120 0.2480 0.3590 0.2510 0.7960 0.1290 0.4270 0.3020 0.2480 0.4690 0.8760 0.6470 0.2750 0.6880 0.2400 0.0471 0.7570 0.0914 0.5920 0.1530 0.4010 0.7840 0.3590 1.0500 0.5150 0.6650 2.2000 0.3170 1.2300 0.7220 0.9040 1.2800 0.3580 0.3900 0.6530 0.4050 0.6460 0.8680 0.2530 0.2810 5-HETE 10.8000 24 7.6600 15.3000 6.5700 18.2000 5.9800 3.8600 13.9000 9.5600 10.9000 13.8000 11 3.9600 17.4000 13.9000 3.7600 10.4000 3.9200 24.8000 8.1500 9.3300 18.6000 9.6500 8.4700 24.2000 20.7000 9.5900 22.1000 4.1500 53.6000 34.3000 41.7000 28.1000 9.8200 19.6000 24.1000 11.8000 9.1700 52.3000 6.8700 6.4600 5-HpETE screen 5-KETE 6-keto PGF1a 8.5800 4.6000 1.1400 3.0600 0.2590 1.4500 0.5530 8.7200 0.2440 0.9900 23.1000 1.8900 0.8830 1.5300 1.9200 0.8040 2.3500 0.6550 0.9050 3.6900 2.0900 1.3700 6.8800 2.0600 1.8800 5.0500 12.7000 2 3.1500 0.4200 3.0700 0.0781 1.5600 1.2200 0.3750 3.7400 1.0100 0.8810 7.0700 3.2600 1.2000 0.6130 6-trans-LTB4 8_15-DiHETE 8_9-DiHETrE 3.1000 4.6200 2.2200 2.1300 2.1700 4.4700 3.7200 1.5200 2.8200 2.8200 3.2000 4.4200 2.0200 2.6300 2.8700 5.2000 0.9970 2.1200 3.9600 12.1000 4.4000 3.0100 2.7400 5.6700 2.8800 3.5000 2.9900 2.9500 10 0.4420 5.9500 3.8200 3.2900 7.5400 3.6400 2.5400 4.3700 4.0600 3.0800 8.3700 2.6100 2.1700 8(9)-EpETrE 1.4000 2.4500 0.5500 1.1300 0.6920 1.3300 1.1600 1.0400 0.5590 2.8000 2.4700 2.1100 1.5100 0.6420 1.5400 0.8630 1.3300 0.2060 0.8310 2.1300 0.5430 1.3300 7.3300 1.4100 1.1100 1.8900 0.9970 3.8700 63.2000 5 1.7900 2.1900 2.1900 1.6800 1.2400 0.9850 1.7200 1.4600 3.5100 0.1960 1.2100 8-HETE 4.3800 7.4000 2.4100 4.0900 2.6300 4.2600 3.2100 1.5700 2.9600 4.4600 3.0900 5.3500 3.9700 2.4900 3.2600 3.6900 1.4000 2.0100 3.1400 12.3000 5.2000 3.9000 3.7200 5.2000 3.8400 5.4500 9.7600 2.4700 7.3200 0.7380 18.4000 6.3300 6.2400 8.7000 6.5800 3.3100 5.9900 5.6300 3.9400 10.3000 3.0800 2.0700 9_10-DiHHex 9_10-DiHODE 0.2370 0.0451 0.0607 0.2880 0.1200 0.0626 0.0365 0.1030 0.0766 0.1890 0.1620 0.0778 0.0668 0.1320 0.2360 0.1190 0.0663 0.0911 0.0660 0.0934 0.1260 0.2590 0.1530 0.2490 0.1420 0.4270 0.2960 0.3280 0.1750 0.3140 0.0914 0.2310 0.1020 0.1250 0.0386 0.0598 0.0548 0.1710 0.1570 0.1140 0.0457 9_10-DiHOME 3.2000 1.1000 1.3600 3.8400 1.7400 1.8800 1.8300 2.4900 2.2000 2.5900 2.2500 1.9400 1.1300 3.5300 2.9500 2.5400 0.9360 2.4300 1.7700 2.2400 0.8760 1.2800 5.0900 3.0800 4.7800 2.9500 6.9000 5.3400 3.2300 1.6900 6.0300 2.8700 5 2.2900 2.5100 2.7200 2.8100 1.7700 2.4700 3.3500 3.0100 1.2000 9_10-e-DiHO 9_10-EpO 8.3900 7.9200 4.9800 10.9000 4.7200 5.9300 6.6800 7.8500 5.4200 14 8.2300 4.7700 5.9900 13.8000 5.8700 6.1000 4.3600 6.0100 16.9000 5 3.4300 13.7000 13 5.6200 17.3000 7.9900 9.5000 10.5000 19.6000 5.2900 5.0200 4.2300 5.1600 4.7200 14.9000 7.6400 5.1400 7.5800 9.1800 4.5900 7.6200 9(10)-EpODE 9(10)-EpOME 4.3200 1.2600 0.8990 2.8500 1.9300 1.4700 1.1700 1.2300 1.2700 2.1200 2 1.6900 1.0200 2.2600 1.7800 2.8300 0.7320 1.4300 1.2300 1.5800 0.6160 1.7500 0.8820 2.5600 2.5900 3.8800 3.0700 4.5500 2.8200 4.2000 4.3400 1.8000 3.7900 2.2900 1.6000 1.3400 1.5100 1.2400 2.7200 1.8200 1.2500 1.5600 9_12_13-TriHOME 1.5300 1.7100 1.0200 2.5500 1.0300 4.0900 2.3800 4.0900 1.4800 1.8100 1.5800 0.8670 2.0500 1.4900 1.7500 1 0.8920 1.3300 4.2700 1.5700 1.2100 1.5700 3.6600 1.4000 1.9000 1.7400 2.8900 4.6100 2.9400 0.9750 4.9600 1.4600 3.9600 1.7100 0.9310 3.0400 2.4400 1.5000 1.2900 3.2900 1.5700 1.2400 9-HEPE 0.3600 0.5050 0.3280 0.9160 0.3600 0.5160 0.3590 0.4950 0.4020 0.8930 0.2280 0.9380 0.4900 0.2510 0.3510 0.2740 0.1530 0.3360 0.1240 1.4000 0.8690 0.1510 0.3350 0.3750 0.8060 0.5100 0.7610 0.8840 1.1600 0.9620 0.5880 1.4900 0.3970 0.5030 0.6480 0.6980 0.8130 0.4900 1.7600 0.5140 0.2220 9-HETE 11.7000 30 14.4000 22.5000 7.9000 21 7.8800 3.4200 27.6000 7.9500 15 29.5000 14.3000 5.5200 24.9000 27.6000 5.5900 13 3.2200 42.6000 13.9000 11.4000 36.1000 11.9000 15.2000 59.5000 32.6000 8.1900 30.7000 1.2700 72.7000 38.8000 136 46 17.8000 40.4000 47.9000 29.3000 10.8000 134 12.7000 7.4300 9-HODE 30.1000 12.9000 13.4000 20.6000 10.1000 10.3000 7.4900 10.3000 11.7000 31.5000 13.5000 11.5000 8.6600 11.6000 12.6000 12.1000 5.2400 12.3000 8.7600 17.1000 7.9400 11.3000 32.3000 25.4000 31.4000 20.5000 171 27.7000 15.2000 19.5000 35.1000 15.4000 28.9000 23.5000 16.7000 17.7000 15.8000 19 13.3000 46 10.6000 9.5800 9-HOTE 0.8430 0.4510 0.3540 0.8370 0.4740 0.3930 0.4290 0.4550 0.5100 0.5430 0.6180 0.3870 0.4990 0.3730 0.6490 0.3850 0.2180 0.5070 0.4860 0.4900 0.1660 0.2270 1.6300 0.6590 1.5000 0.7710 8.8700 2.8600 1.4000 5.9600 1.0900 0.5940 0.9960 1.2800 0.6870 0.6840 0.7080 0.7160 0.6920 2.1000 0.2780 0.4480 9-HpODE screen 9-KODE 10.6000 4.4800 4.2900 10.6000 5.1600 5 3.7900 9.3900 4.9400 24 3.5900 5.5900 4 6.9000 6.7400 4.8100 2.5400 5.0200 6.7100 4.5500 4.5500 5.0200 9.5900 7.0200 10.7000 7.9500 156 40.4000 6.9600 53 6.0900 5.9000 7.5100 9.2200 8.4000 6.6000 6.0200 7.6500 5.6300 12.4000 3.6800 6.3500 9-Nitrooleate Lipoxin A4 LTB4 LTB5 LTE4 PGD2 1.9900 1.1200 1.3900 0.5400 0.2720 0.1400 0.4130 0.4100 0.5210 0.3520 0.5990 0.4960 0.3610 0.3070 0.4960 0.1240 0.2660 0.1940 0.8080 0.3410 0.2780 1.9200 1.2200 0.8010 0.3590 1.0600 0.1570 0.0682 1.1100 0.2380 0.5430 0.5490 0.4010 0.6040 0.2010 0.5200 0.5990 0.4660 0.3820 0.2740 PGE1 0.3080 0.4310 0.3220 0.1790 0.0307 0.0725 0.0634 0.0553 0.1500 0.5200 0.0175 0.0504 0.1250 0.0208 0.1600 0.1270 0.1520 0.0171 0.0853 0.2460 0.3290 0.7790 0.0224 0.7560 0.0919 0.7070 0.0331 0.4180 0.4520 1.7000 0.0199 0.0453 0.1340 0.0163 0.0903 0.5530 0.3880 0.0220 PGE2 11.5000 12.1000 10.1000 4.0900 2.1100 0.6410 5.0200 2.7600 5.2700 0.8480 11.6000 2.3300 2.6900 8.0300 2.2000 2.8000 3.7100 1.1900 9.2000 5.9200 3.5200 6.2100 2.7200 18 4.2400 6.7600 11.1000 0.6810 3.0300 0.1550 15 9.2300 27.7000 5.7200 2.2300 8.9700 3.6400 6.0900 12.1000 7.6100 4.4300 4.3100 PGE3 PGF2a 4.5000 4.8100 3.0800 3.8500 0.2860 1.0700 0.4360 2.4200 1.6900 2.5500 1.7600 1.8400 0.5870 0.7580 0.5060 2.3300 0.9810 1.6800 1.9000 0.7970 3.7100 5.3500 3.4400 1.7400 0.8580 3.7700 1.9500 4.4700 0.8510 6.6500 0.6270 2.0500 2.7600 0.5340 1.5900 0.2710 0.1520 1.3400 1.9400 2.2200 0.9710 PGF3a Resolvin D1 TXB2 167 243 191 70.7000 0.3930 1.2000 14.9000 0.8180 12.1000 25.2000 7.3300 46.6000 33.1000 1.8400 1.0300 33.5000 2.8800 7.2300 12.3000 7.8000 244 152 203 33.3000 45.1000 34.6000 0.4800 53.8000 344 0.8610 15.5000 87.1000 1.6900 30.1000 38.6000 12 3.1500 85.8000 8.5800 3.6300 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 10-Nitrolinoleate 5282259 UCDavis_Newman_ID 10-Nitrooleate 24836820 UCDavis_Newman_ID 11_12-DiHETrE 5283146 UCDavis_Newman_ID 11(12)-EpETE 16061087 UCDavis_Newman_ID 11(12)-EpETrE 5283204 UCDavis_Newman_ID 11-HETE 14123410 UCDavis_Newman_ID 12_13-DiHODE 16061067 UCDavis_Newman_ID 12_13-DiHOME (Area Ratio%) 10236635 UCDavis_Newman_ID 12(13)-Ep-9-KODE 5283007 UCDavis_Newman_ID 12(13)-EpODE 16061061 UCDavis_Newman_ID 12(13)-EpOME 5356421 UCDavis_Newman_ID 12-HEPE 10041593 UCDavis_Newman_ID 12-HETE 13786989 UCDavis_Newman_ID 12-HpETE screen 5280892 UCDavis_Newman_ID 13-HODE 5282947 UCDavis_Newman_ID 13-HOTE 10469728 UCDavis_Newman_ID 13-HpODE screen 5280720 UCDavis_Newman_ID 13-KODE 6446027 UCDavis_Newman_ID 14_15-DiHETE 16061119 UCDavis_Newman_ID 14_15-DiHETrE 5283147 UCDavis_Newman_ID 14(15)-EpETE 16061088 UCDavis_Newman_ID 14(15)-EpETrE 5283205 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 UCDavis_Newman_ID 15-HEPE 16061131 UCDavis_Newman_ID 15-HETE 9966861 UCDavis_Newman_ID 15-HpETE screen 5280893 UCDavis_Newman_ID 15-KETE 5280701 UCDavis_Newman_ID 15-Keto PGE2 5280719 UCDavis_Newman_ID 16(17)-EpDPE 14392758 UCDavis_Newman_ID 17_18-DiHETE 16061120 UCDavis_Newman_ID 17(18)-EpETE 16061089 UCDavis_Newman_ID 17-HDoHE 6439179 UCDavis_Newman_ID 19_20-DiHDoPE 16061148 UCDavis_Newman_ID 19(20)-EpDPE 11631565 UCDavis_Newman_ID 20-HETE 123803 UCDavis_Newman_ID 4-HDoHE 14429109 UCDavis_Newman_ID 5_15-DiHETE 59878863 UCDavis_Newman_ID 5_6-DiHETrE 5283142 UCDavis_Newman_ID 5-HEPE 6439678 UCDavis_Newman_ID 5-HETE 9862886 UCDavis_Newman_ID 5-HpETE screen 5283171 UCDavis_Newman_ID 5-KETE 5283159 UCDavis_Newman_ID 6-keto PGF1a 5280888 UCDavis_Newman_ID 6-trans-LTB4 5283128 UCDavis_Newman_ID 8_15-DiHETE 53480358 UCDavis_Newman_ID 8_9-DiHETrE 5283144 UCDavis_Newman_ID 8(9)-EpETrE 5353364 UCDavis_Newman_ID 8-HETE 11976122 UCDavis_Newman_ID 9_10-DiHHex 193113 UCDavis_Newman_ID 9_10-DiHODE 16061066 UCDavis_Newman_ID 9_10-DiHOME 9966640 UCDavis_Newman_ID 9_10-e-DiHO 441460 UCDavis_Newman_ID 9_10-EpO 15868 UCDavis_Newman_ID 9(10)-EpODE 16061060 UCDavis_Newman_ID 9(10)-EpOME 6246154 UCDavis_Newman_ID 9_12_13-TriHOME 9858729 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 6439847 UCDavis_Newman_ID 9-KODE 9839084 UCDavis_Newman_ID 9-Nitrooleate 11645581 UCDavis_Newman_ID Lipoxin A4 5280914 UCDavis_Newman_ID LTB4 5280492 UCDavis_Newman_ID LTB5 5283125 UCDavis_Newman_ID LTE4 5280879 UCDavis_Newman_ID PGD2 448457 UCDavis_Newman_ID PGE1 5280723 UCDavis_Newman_ID PGE2 5280360 UCDavis_Newman_ID PGE3 5280937 UCDavis_Newman_ID PGF2a 5280363 UCDavis_Newman_ID PGF3a 5280940 UCDavis_Newman_ID Resolvin D1 16061135 UCDavis_Newman_ID TXB2 5283137 UCDavis_Newman_ID METABOLITES_END #END