#METABOLOMICS WORKBENCH LuizLeiria83_20190710_140538 DATATRACK_ID:1766 STUDY_ID:ST001215 ANALYSIS_ID:AN002026 PROJECT_ID:PR000816 VERSION 1 CREATED_ON July 15, 2019, 3:41 pm #PROJECT PR:PROJECT_TITLE Role of 12-LOX in cold adaptation PR:PROJECT_SUMMARY We aimed to study the role of 12-LOX lipid products in the adaptive PR:PROJECT_SUMMARY thermogenesis in mice exposed to cold. PR:INSTITUTE Joslin Diabetes Center - Harvard medical School PR:LAST_NAME Leiria PR:FIRST_NAME Luiz PR:ADDRESS One Joslin Place, 02215, MA-USA PR:EMAIL luiz.leiria@joslin.harvard.edu PR:PHONE 617-309-1967 #STUDY ST:STUDY_TITLE Effect of Mirabegron Treatment on serum lipidome ST:STUDY_SUMMARY Determine the lipidome changes in the serum of human subjects treated with a ST:STUDY_SUMMARY single dosage (200mg) of the beta-3 adrenoceptor agonist Mirabegron. ST:INSTITUTE Joslin Diabetes Center - Harvard medical Schoolin ST:LAST_NAME Leiria ST:FIRST_NAME Luiz ST:ADDRESS One Joslin Place, 02215, Boston, MA-USA ST:EMAIL luiz.leiria@joslin.harvard.edu ST:PHONE 617-309-1967 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 309-06 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-06 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-02 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-02 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-04 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-04 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-03 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-03 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-05 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-05 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-12 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-12 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-17 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-17 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-14 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-14 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-18 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-18 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-13 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-13 M Treatment:Mirabegron SUBJECT_SAMPLE_FACTORS - 309-15 P Treatment:Placebo SUBJECT_SAMPLE_FACTORS - 309-15 M Treatment:Mirabegron #COLLECTION CO:COLLECTION_SUMMARY Human plasma was acquired from a previously performed clinical trial (Cypess et CO:COLLECTION_SUMMARY al., 2015) registered with ClinicalTrials.gov (NCT01783470) and had the FDA CO:COLLECTION_SUMMARY Investigational New Drug (IND) registration number 116246. It was approved by CO:COLLECTION_SUMMARY the Human Studies Institutional Review Boards of Beth Israel Deaconess Medical CO:COLLECTION_SUMMARY Center (BIDMC) and Joslin Diabetes Center (JDC). Blood samples were collected CO:COLLECTION_SUMMARY 180 minutes after oral dosing. 180 minutes is the corresponding T max (time CO:COLLECTION_SUMMARY after administration of a drug when the maximum plasma concentration is reached) CO:COLLECTION_SUMMARY found for mirabegron in men (Baskin et al., Diabetes 2018). CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Healthy volunteers were recruited through electronic advertisements and provided TR:TREATMENT_SUMMARY written informed consent. The subjects were given a single oral dose of TR:TREATMENT_SUMMARY mirabegron, 200 mg. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Aliquots of 100 µL plasma were taken, depending on the experiment. A mixture of SP:SAMPLEPREP_SUMMARY deuterium-labeled internal standards was added to each aliquot, followed by 3x SP:SAMPLEPREP_SUMMARY volume of sample of cold methanol (MeOH). Samples were vortexed for 5 minutes SP:SAMPLEPREP_SUMMARY and stored at 31 −20 °C overnight. Cold samples were centrifuged at 14,000g SP:SAMPLEPREP_SUMMARY for 10 minutes, and the supernatant was then transferred to a new tube and 3 mL SP:SAMPLEPREP_SUMMARY of acidified H 2 O (pH 3.5) was added to each sample prior to C18 SPE. The SP:SAMPLEPREP_SUMMARY methyl formate fractions were collected, dried under nitrogen, and reconstituted SP:SAMPLEPREP_SUMMARY in 50 µL MeOH:H 2 O (1:1, by vol). Samples were transferred to 0.5 mL tubes and SP:SAMPLEPREP_SUMMARY centrifuged at 20,000g at 4 °C for 10 minutes. (35ul) of supernatant was SP:SAMPLEPREP_SUMMARY transferred to LC–MS/MS vials for analysis using the BERG LCMS/MS mediator SP:SAMPLEPREP_SUMMARY lipidomics platform. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE UHPLC MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF CH:COLUMN_NAME Synergiâ„¢ Fusion-RP capillary C18 column (150 × 0.5 mm, 4 µm; Phenomenex Inc., Torrance, CA, USA) CH:COLUMN_NAME Inc., Torrance, CA, USA) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS analysis was performed on a SCIEX TripleTOF® 5600+ system using the HR-MRM MS:MS_COMMENTS strategy consisting of a TOF MS experiment looped with multiple MS/MS MS:MS_COMMENTS experiments. MS spectra were acquired in high-resolution mode (>30,000) using a MS:MS_COMMENTS 100-ms accumulation time per spectrum. Fullscan MS/MS was acquired in high MS:MS_COMMENTS sensitivity mode, with an accumulation time optimized per cycle. Collision MS:MS_COMMENTS energy was set using rolling collision energy with a spread of 15V. The identity MS:MS_COMMENTS of a component was confirmed using PeakView® software (SCIEX), and MS:MS_COMMENTS quantification was performed using MultiQuant™ software (SCIEX). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples 309-06 P 309-06 M 309-02 P 309-02 M 309-04 P 309-04 M 309-03 P 309-03 M 309-05 P 309-05 M 309-12 P 309-12 M 309-17 P 309-17 M 309-14 P 309-14 M 309-18 M 309-18 P 309-13 P 309-13 M 309-15 P 309-15 M Factors Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Treatment:Mirabegron Treatment:Placebo Treatment:Placebo Treatment:Mirabegron Treatment:Placebo Treatment:Mirabegron Tetranor-12-HETE 0.02816367 0.080903424 0.018963409 0.049925207 0.032853117 0.048427899 0.041187219 0.020143315 0.038697532 0.047396432 0.017963393 0.022598097 0.06309031 0.015949178 0.08324569 0.014994464 0.031453475 0.017819853 0.005987231 0.080262498 0.006773763 0.011010023 9-oxoODE 0.539987307 1.471116164 0.608522666 1.349585786 1.265351085 1.086775134 0.972538741 0.720123909 0.526937619 0.504319916 0.63006767 0.606199277 0.529812389 0.540084077 0.982683077 0.743614689 0.630702296 0.744237611 0.454074337 0.689734682 0.531415242 0.513410573 13-oxoODE 1.21510652 4.526276637 1.336428002 2.913121935 3.176917279 2.724356461 2.236843798 1.899007437 1.527065022 1.209623318 1.448667902 1.422227158 1.244467623 1.494978838 2.35337124 1.423651602 1.321266953 1.543895977 1.152396535 2.891337928 1.154148711 1.194282932 9-HOTrE 0.346665637 0.604371804 0.151987616 0.847776508 1.021341491 0.471003795 0.3283041 0.6206781 0.265587625 0.286137128 0.283228658 0.405059077 0.202193488 0.264061979 0.478268063 0.457648334 0.283411468 0.557603516 0.051719314 0.442779048 0.136305025 0.355858621 13-HOTrE/13-HOTrE(r) 0.278807672 1.040391053 0.333857771 0.534307704 0.910347946 0.636445601 0.567964942 0.288097252 0.345120221 0.258124371 0.340676669 0.300603752 0.251593533 0.215741846 0.510206801 0.300298312 0.353804527 0.335075 0.193116861 0.595386053 0.2735722 0.259016612 9-HODE 1.516563055 2.204245514 1.796704335 2.228796135 3.921979136 3.038008577 1.674355693 2.411467187 1.491360097 1.330145239 1.598011925 1.893304692 1.954397278 1.633241721 1.84563567 2.063658624 1.510568499 1.978402175 1.17494066 2.376247175 0.97281102 1.505702686 13-HODE 2.499622982 5.661224241 2.059578006 10.19165423 6.96964876 4.784468422 7.311017626 4.848233572 2.751284677 2.573223787 1.600303497 2.627299475 1.779878911 2.485637875 4.248895199 3.39665864 2.928282684 6.879856385 0.607632612 5.61329433 1.07395971 2.312726926 9(10)-EpOME 2.222855416 4.966643344 1.638373783 7.527497015 5.914017477 5.76389054 6.966482747 4.443001528 2.370723003 2.78510737 2.943888007 4.860250518 3.238215507 0.010064313 3.219080842 3.445147328 2.612427359 6.436864687 0.890414375 4.484764818 0.898088899 4.361067211 12(13)-EpOME 1.465841249 3.020022921 1.729228524 2.691523139 4.227490534 3.542062764 2.492513702 2.5391204 1.440246351 1.324267476 1.642884739 1.874410244 1.881617422 1.671020587 2.821715157 2.5936658 1.653003789 1.873134287 1.35086076 2.263875379 1.144376804 1.724063524 9,10-diHOME 0.831044598 0.839163491 0.779681935 0.81029456 2.579015718 1.785269654 0.678100952 0.844599816 0.714698297 0.658995177 0.85192915 0.945137285 1.332871667 0.981411661 1.062970898 1.023618889 0.888517493 1.181144885 0.678647729 1.033855175 0.492135483 1.017424908 12,13-diHOME 7.07152897 1.224226699 0.730362075 2.373164428 2.423268584 4.406711956 1.820927877 0.941555813 0.898476106 0.772192244 1.139809715 1.088938564 1.469442491 1.327081077 1.027632272 0.878724989 1.043447741 1.134890183 0.570017908 1.086587504 0.529650788 1.290369024 15-deoxy-delta12,14-PGJ2 0.020621627 0.010018564 0 0 0.015165181 0.009163087 0.031785039 0.06179117 0.020902053 0.033372149 0.017432684 0.018431894 0.029180672 0.007717063 0.002510752 0.017129059 0.031842074 0.047728496 0.016919816 0 0.01788702 0.045224783 15-oxoETE 0.082424817 0.263018978 0.075937804 0.133808229 0.167339023 0.187980555 0.243045543 0.075340256 0.199855073 0.086072101 0.112726827 0.107553898 0.054918832 0.09806321 0.223422257 0.135485036 0.112634782 0.075954157 0.071144592 0.210946729 0.13658419 0.184138272 18-HEPE 0.001719698 0 0.007756572 0 0.007056764 0.018377283 0.023013217 0 0.014135439 0.003287828 0.006809974 0 0 0.002856045 0 0.005305351 0.008865584 0.008802351 0.010409331 0 0 0.006885873 15-HEPE 0 0 0 0 0.020673092 0 0.026160112 0.011918619 0.006875785 0 0.008766673 0.00171001 0.004193216 0.001117101 0 0 0.013262185 0.007815167 0 0.025850404 0.011570351 0.010518864 12-HEPE 0.022768729 0 0.025293382 0.091186597 0 0.168463848 0.010725275 0.164176276 0 0.053276249 0.018237809 0.093442365 0.014827914 0.02956165 0.030791209 0.10780236 0.035632175 0.021638817 0.001107645 0.048139964 0 0.109977279 5-HEPE 0.013739865 0 0.008666399 0.052979921 0.031113524 0.010758107 0.036886197 0.013155294 0.021310203 0.022533625 0.02782615 0.029180182 0.031957403 0 0 0.007954291 0.008391025 0.008803951 0.006812652 0.051390177 0.010522366 0.016503308 11-HEPE 0.006466647 0 0 0.049407287 0.017230445 0.028485126 0 0.013015472 0 0.023387886 0.045031069 0.012193869 0.023272137 0.012781679 0.038817737 0 0.018097412 0.006589499 0.005872197 0.051713924 0.00537212 0.008281816 8-HEPE 0 0 0.006353722 0 0.019403249 0 0.036184392 0.0110398 0 0 0 0.017102432 0 0 0 0.007955081 0.008805469 0 0.001670791 0.025849976 0.006789262 0.006901628 9-HEPE 0.016195311 0 0.016825184 0.00285825 0 0.027440406 0.026159709 0.019838851 0.017832438 0 0.006809983 0.032239359 0 0 0.021671823 0.018628687 0 0.009016023 0.005873272 0 0.006789367 0.010260851 12-oxoETE 0.006435067 0 0.00635386 0.049943032 0 0.036444221 0 0.007375803 0 0 0 0.018170115 0 0.003236218 0 0.003489889 0 0 0.001510512 0 0 0.00690162 14(15)-EpETE 0 0 0.008666986 0 0 0.01049225 0 0.018613137 0.009659498 0 0.004589472 0.018996116 0 0.006271786 0 0.013057413 0.007323544 0 0 0 0.009207291 0.01034477 17(18)-EpETE 0.017322803 0 0.00289965 0.012748886 0.007073093 0 0.012368551 0 0.014135456 0 0.006809407 0.009230162 0.002689198 0 0 0 0.007841562 0 0.005873174 0 0 0.019874945 5-oxoETE 0.028298296 0.033737852 0.012868273 0 0.034461441 0 0.026159242 0.003932883 0.023219094 0.007079197 0.037192552 0.041159936 0 0.015266295 0 0 0 0.026791988 0.009097715 0.070321033 0 0.021107676 14(15)-EET 0.03835209 0 0.047231648 0.052878433 0.044854614 0.085879222 0.082837207 0.048223673 0.039831116 0.031110635 0.015096454 0.030592216 0.036877155 0.045653003 0.029070819 0.0561915 0.028619487 0.063891527 0.021054319 0.069210414 0.0120471 0.063490384 11(12)-EET 0 0 0 0 0 0 0 0 0 0.001551511 0.008765943 0 0 0.011783037 0 0.006761051 0 0 0 0 0 0 8(9)-EET 0 0 0.00866784 0 0 0 0 0 0.002564924 0 0 0 0 0 0 0 0.001296404 0 0.001902967 0 0 0 5(6)-EET 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.005872254 15-HETE 0.013762197 0.06572565 0.065391875 0.030818291 0.05991052 0.021987168 0.007277398 0.073829524 0 0.033792593 0.053966396 0.065277654 0.122700646 0.022185086 0.026881761 0.086020147 0.029901561 0.024348767 0.014192947 0.056846618 0.044699138 0.019608866 12-HETE 0.47689826 0.111640594 0.687474452 0.74357943 0.100494838 0.61679343 0.840390313 0.824849047 0.024937846 0.501786706 0.328402685 0.486751823 0.34576345 0.281965218 1.39200434 1.795246085 0.606894543 0.363729485 0.077726812 0.482590651 0.142130269 1.004646383 5-HETE 0.132304681 0.286361998 0.091031086 0.031739751 0.342084362 0.13574763 0.031417658 0.103064661 0.094409763 0.096199779 0.176864896 0.108210123 0.179912288 0.164985931 0.133696103 0.077574276 0.10798514 0.166808112 0.088214394 0.136552965 0.170973118 0.193044505 20-HETE 0.008089269 0.059374542 0.016290701 0 0.036633635 0 0.036884328 0.046259818 0.006627231 0.030722513 0.02511069 0.041099925 0.011975446 0.033294811 0.017738141 0.060063776 0.031550195 0.046743454 0.023446988 0.025849976 0.013086816 0.014120301 11-HETE 0.198791451 0.324349393 0.295065117 0.360858211 0.15288931 0.465969119 0.187886201 0.380371301 0.126537612 0.171032787 0.167240304 0.348686169 0.355383294 0.313546131 0.24844787 0.396246109 0.391279112 0.250650179 0.084062782 0.388586521 0.130208362 0.288560012 16-HETE 0.005405791 0 0 0.011627162 0.05686121 0.014243866 0.012871402 0.024839703 0.011590432 0.013921356 0.00305054 0.006633009 0.009846432 0.015827258 0 0 0.020991916 0.008527469 0.026830796 0.025848658 0.025756214 0.001350555 17-HETE 0.012077695 0.117339318 0.007480376 0.041844322 0.041070312 0.076259243 0.022273284 0 0.023182795 0.014007603 0.008982221 0.013309299 0.008069015 0.031439224 0.093849716 0.010051035 0.02498965 0.020313599 0.013559096 0.077546459 0.02377267 0.022358171 18-HETE 0.013830972 0.107996189 0.033418309 0 0.022418348 0 0.028753532 0.046104373 0.015747884 0.039199501 0.067880465 0.050046954 0.02206649 0.021443767 0.051414978 0.066031941 0.079858549 0.037374413 0.026364888 0 0.272748869 0.04274762 9-HETE 0.03820275 0 0.03267707 0.07810688 0.03521273 0.033012041 0.079776104 0.034387905 0 0.020191355 0 0.024865227 0.045507528 0.053119329 0.03761971 0.116956939 0.026188274 0.019579989 0.01138973 0.05170317 0.011019261 0.021726796 8-HETE 0.019115051 0.061276737 0.061810045 0.080358767 0.00549258 0.058349161 0 0.053193311 0.067699413 0.026143895 0.038143041 0.026119399 0.06299813 0.047815611 0 0.061029268 0.078346048 0.055883716 0.032133604 0.034365135 0.000990513 0.031776538 5-HETrE 0.007770848 0.033737298 0.05136493 0.047701854 0.060755993 0 0 0.041917006 0.014135456 0.016208641 0.028790828 0.00556371 0.02957432 0.006256291 0.038818966 0.038397594 0.015030782 0.035666192 0.00704792 0 0.027415041 0.02418627 8-HETrE 0.033283863 0.017221072 0.0190691 0.01467943 0 0.022253183 0.014112805 0.0239561 0.020807843 0.033772121 0.035766739 0.032895218 0.036194383 0.014232739 0.0453416 0.016581715 0.02702121 0.001527275 0.021536921 0.025863715 0.012612369 0.023528966 15-HETrE 27.02016966 57.18086146 28.16482304 42.45468333 40.00128453 50.84467758 46.05271689 26.78341383 41.75720307 28.24307047 39.64670132 26.68437098 35.42776909 30.19507242 43.53308106 27.52985792 23.48610307 28.29955863 19.33106315 63.46566089 19.32039916 28.09446359 2,3-dinor-11beta-PGF2a 0 0 0 0 0 0 0 0.008727783 0 0.006623089 0.004925808 0 0 0 0 0 0 0 0 0 0 0 tetranor-PGFM 0.007528794 0.013831463 0 0 0 0.008209892 0 0 0 0.005001179 0.003971308 0 0 0 0 0.009823421 0 0.011136578 0.007689246 0 0.00910766 0 12-oxoLTB4 0 0 0 0 0.005308193 0 0 0.031011269 0 0 0.005435486 0.003394015 0 0.009490399 0 0.017192901 0 0 0 0 0 0.016651821 PGA2/PGJ2 0 0 0.002401159 0 0.007923952 0.017372357 0.023436717 0.017483589 0.007468572 0 0 0.01935554 0 0.01597572 0.020591467 0.008920136 0 0 0.007689246 0.006919323 0 0.014414849 PGB2 0.008148507 0 0.001308618 0 0.007925493 0.002643332 0 0 0.008121492 0.005002088 0.004914826 0.019434538 0 0.008774498 0.008579778 0.008107843 0 0 0 0.018413469 0.010278807 0.003975986 15-deoxy-delta12,14-PGD2 0 0 0 0.009364459 0.003738967 0.002562847 0 0 0 0.01000319 0.016912773 0.004765667 0 0.008773038 0.012094183 0 0 0.011981443 0 0 0 0 13,14-dihydro-15-keto PGA2 0.00814906 0.010018564 0.004755044 0 0.006774465 0.022664818 0.033790236 0.008754219 0 0.005001672 0.013420139 0.006478613 0.01342431 0.034200135 0 0.017029464 0.012935884 0 0 0.018565692 0 0.007635921 Bicyclo PGE2 0 0.004535727 0.008786538 0.012568044 0.015297206 0.008312338 0.009139859 0.008727783 0 0.012623167 0.004090201 0 0.017988513 0.021249434 0 0 0.010999713 0 0 0 0 0.007636039 delta12-PGJ2 0 0 0 0 0.00792404 0.017372357 0.019910656 0.021016526 0.007468572 0 0.002758968 0 0 0.016651143 0.020591467 0.008920136 0 0.01198063 0.007689246 0.00691932 0 0.011181692 LTB4 0.014236436 0 0 0.045585964 0 0 0 0.038289992 0 0.005302281 0 0 0 0 0 0.017191402 0.023952337 0.018315118 0.015986264 0 0.03136152 0.009805653 5,6-diHETE 0 0.015153282 0.033071212 0 0 0.012735114 0 0.010107461 0.003259976 0.007233182 0.009327685 0.007126155 0 0 0 0 0.023947736 0.040448013 0.127583245 0 0 0.013841666 5,15-diHETE 0 0 0 0 0 0 0 0 0.012605485 0 0 0.011119129 0 0 0.012738003 0 0 0 0 0.019451717 0 0 Hepoxilin A3 0.049209526 0.044679925 0.02304118 0.040540617 0 0 0 0.020059333 0 0.017997061 0.015004693 0.007455674 0.005081743 0.014811911 0 0.017192901 0 0 0.469909213 0 0 0.006568166 14,15-diHETE 0.00425435 0 0.01841104 0.022595716 0 0.050874397 0 0.010908135 0.00987456 0 0.004240031 0.008694596 0.010464106 0.004386744 0 0.023849784 0.015359411 0 0.04833625 0.016208171 0.011332721 0 17,18-diHETE 0.098034514 0.267330486 0.091812887 0.101929819 0.003823879 0.057765456 0.071271171 0.100657239 0.024451194 0.044656049 0.061834834 0.060876067 0.139271009 0.171345085 0.069171892 0.129272517 0.156587813 0.143429239 0.561295242 0.115824511 0.114427244 0.109030368 PGA1 0.011658167 0.002857297 0.017573918 0.007566877 0.006799848 0 0.012664862 0 0 0.01262312 0 0.007774249 0.002166423 0.003238999 0 0.018813467 0 0 0 0.006928868 0.018851327 0.012332002 5,6-diHETrE 0.017083723 0 0.026813859 0.022597944 0.032313511 0.020311499 0.021255297 0.040141373 0.012605291 0.032488265 0.035580102 0.02622153 0.032701982 0.02016573 0 0.032102324 0 0.065280272 0.048336994 0 0.020001812 0.0639949 8,9-diHETrE 0.107760834 0.0435862 0.027542839 0.040533477 0.022760448 0.020311499 0.042987634 0.055529584 0.00249505 0.025654786 0.044748021 0.045395929 0.029613459 0.072924219 0.012740123 0.074063029 0.040704511 0.030391533 0.26383919 0.027200111 0.090189052 0.024244538 11,12-diHETrE 0.241079652 0.16883956 0.154730441 0.198502058 0.159736509 0.21115174 0.10629646 0.243296873 0.108266584 0.163971073 0.179843526 0.308452998 0.278851012 0.40895241 0.121864352 0.328160294 0.296454708 0.470720921 1.101144153 0.128530467 0.307190424 0.266592154 14,15-diHETrE 0.359853144 0.405817149 0.205949458 0.158686024 0.035556381 0.041240327 0.170339296 0.293168314 0.071555355 0.137721945 0.284129387 0.157797213 0.34788515 0.148435361 0.208474254 0.365112657 0.239916113 0.333312947 1.046788979 0.194152673 0.208143814 0.303573085 2,3-dinor TxB2 0 0.00246854 0 0 0 0 0 0.013718976 0.008121628 0 0 0 0 0 0 0.005715131 0 0.017483978 0 0.019057032 0 0 17-HDHA 0.000694678 0.033737852 0.015142736 0.020586053 0 0.022429939 0 0.006361454 0.0075685 0.021147614 0.008766672 0.016728537 0.120716789 0.011173198 6.575788944 4.612237277 0.005975585 0.034439711 0.572546788 0 0.011218932 0.03163705 14-HDHA 0.011871495 0 0.048742774 0.057019458 0 0.135055474 0.035266933 0.101300911 0 0.022766725 0.028694688 0.042150744 0.042920707 0.030220579 0.039300126 0.074849292 0.089467019 0.016417257 0.006712324 0.02586355 0.010519956 0.071708203 7-HDHA 0.003128863 0 0.006354259 0 0 0 0 0 0.014135439 0 0 0 0.009824031 0 0 0.007955754 0.008765249 0 0 0 0.006789375 0.009327025 4-HDHA 0.009127042 0.02667763 0.019061613 0.014679656 0 0.018374224 0.006212969 0.017423152 0 0.015316011 0 0.012194008 0.00475979 0.006576226 0 0.007908784 0.012072657 0 0.014087917 0.077573202 0.012272857 0.021651997 8-HDHA 0.006486907 0.017206189 0.008521587 0.014678434 0.009654179 0.014242904 0.017686969 0.013298937 0 0 0 0.009866581 0.006718949 0.003205351 0.017622646 0.007955081 0.007322823 0 0.006618736 0 0 0.021755962 10-HDHA 0.011865041 0.071206149 0 0 0 0.018377589 0.036945431 0.034062653 0.037926321 0.013514353 0.010728126 0.016871036 0.0077057 0.014155064 0 0.007954297 0.02590281 0.005243329 0.005873264 0 0.013567068 0.056473568 11-HDHA 0 0 0.01804621 0 0 0 0 0.018085191 0 0.025412425 0.003629421 0.023225706 0.009824031 0 0 0.016416636 0.036496465 0.015979742 0.009425455 0.025845674 0.005266661 0.004220738 13-HDHA 0 0 0.020800766 0 0.014780804 0.014243867 0 0.029514162 0 0.005000311 0.031320854 0 0.009822232 0 0 0 0.010629503 0.014441027 0.005516244 0 0.006789375 0.032219649 16-HDHA 0 0 0 0 0 0.027319011 0 0.016866805 0 0.00317726 0.008765943 0.001243483 0.018512751 0.002752449 0.018359586 0.007955744 0.005208241 0.009015411 0.011388354 0 0.014936616 0.00567872 20-HDHA 0.006486907 0.061384293 0 0.017615588 0 0 0.010726182 0.011283819 0 0.024337159 0 0.002994183 0.006724671 0 0 0.004930043 0.007322823 0 0 0 0.010252313 0.009944949 19(20)-EpDPE 0.006316937 0 0.00162328 0 0.015652327 0 0.011368353 0.020764276 0.016962265 0.04531296 0.018934388 0.006097004 0.030300926 0.011565385 0 0.007955621 0.010953896 0.028867148 0.004138261 0.006651282 0.005259015 0.03417885 16(17)-EpDPE 0.013920505 0 0.020487778 0.020584655 0 0.016605074 0.010725275 0.01095144 0 0.01800046 0.0243426 0.021201064 0.01344872 0.02949489 0.021030429 0.007955081 0.00878885 0.008803963 0 0.010329964 0.012048335 0 PGD3/PGE3 0 0.021546716 0.013442141 0 0 0.035490121 0 0.010295171 0 0.006908762 0 0.014877113 0 0 0.00502183 0 0 0.005822289 0 0 0 0 15-keto-PGE2 0 0 0 0 0 0 0 0.005671381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PGK2 0 0 0 0 0 0 0.021787984 0.015339479 0 0.015146561 0 0 0 0.008326562 0 0 0 0 0.007689256 0 0.010278965 0.014902483 13,14-dihydro-15-keto PGE2 0.008147703 0.018536494 0.005403293 0.009381705 0.003672024 0.011017265 0.006612681 0 0.016241758 0.00383637 0.007059877 0.021750343 0.002486968 0.016650896 0.00502183 0.019493694 0 0 0.009649462 0.017530885 0.00622941 0 13,14-dihydro-15-keto PGD2 0.017155255 0.003041287 0 0.025343644 0.007240423 0.017362207 0.009123078 0.02452071 0.007467215 0.002195888 0.00617002 0.019931196 0.026166527 0 0.015413853 0.003859987 0.014561912 0 0.007688606 0.018512556 0 0.008803557 15-keto-PGF2a 0 0 0.005335424 0 0 0 0 0.014941359 0.001861246 0.007994493 0 0 0.005889497 0.002618701 0.008579778 0 0 0.011981641 0.007688606 0 0 0 PGE2/PGD2 0.008148507 0.010016743 0.011559247 0.059153284 0 0.141328159 0.054992286 0.044937648 0.002850139 0.02422435 0.004232356 0.042291495 0.066866625 0.038917387 0.043157951 0.048845922 0.014532287 0.069675814 0.008831751 0.018331615 0.004100421 0.028751396 PGD2 0.008587442 0 0.010799978 0.025304111 0.007240312 0.009162466 0.025847572 0.008753941 0 0.011652813 0.007060573 0.01237704 0.003802051 0.003824836 0.014527711 0.006828041 0.019323767 0.011980629 0 0.013613415 0 0.019510338 LXA4 0 0 0.027165183 0.016710052 0 0.009272261 0.035918658 0.017482013 0 0 0 0.024072219 0.019562774 0.00429318 0.00413065 0 0.009893412 0.001881368 0 0.007572878 0.006228891 0.002925448 LXB4 0.008149195 0 0 0 0.007240312 0 0 0 0 0.010474118 0 0 0 0 0.006593477 0 0 0 0.008308821 0 0 0 PGF2a 0 0.009083519 0.006617105 0.008378016 0.015063538 0.00825284 0.009121815 0.031658098 0 0.006877009 0.01198548 0.024123385 0 0.009991875 0.00502183 0 0 0.017773555 0.00205859 0 0 0.005778036 8-iso PGF2a 0.024278959 0.006501491 0.016564909 0.009364459 0.007924822 0.001716787 0.009121815 0.028865537 0 0.002273277 0.007060573 0.011130087 0 0.009991875 0.003148723 0.008109866 0.002565808 0.019245839 0.011635144 0 0 0.013413439 5-iPF2a-VI 0.008147703 0.011522547 0.021578319 0.003413558 0.013379467 0.020800317 0.016023874 0.001234394 0.016118934 0.015246255 0.010058783 0.018375234 0.016845797 0.008773038 0 0.017837889 0 0.011110055 0.01993752 0.016660664 0.006228789 0.007634645 PGE1/PGD1 0 0.01001841 0 0.009363668 0 0 0.021786028 0.008729236 0 0.012622527 0.015351001 0 0.0197473 0.017549142 0.005023694 0.019938647 0.011652067 0 0.007039074 0.006918054 0.001623701 0.014524304 11-beta-PGF2a/PGF2b 0.02163725 0.006501887 0.008380924 0.009364459 0.007924822 0.009162466 0.00726861 0.024932486 0 0.000724878 0.006072566 0.00648065 0.001003 0.009907896 0.001603593 0.008109866 0.006148548 0.016219031 0.00901664 0 0.003486986 0.013413439 13,14-dihydro-15-keto PGF2a 0.036293224 0.010016743 0.008327524 0 0 0.008209208 0.021766438 0.019229404 0.002297396 0.004996115 0.005910973 0.008798108 0.015714925 0.007847343 0 0.008109317 0 0.011981627 0.007678856 0.00564544 0.027880928 0.005619638 Maresin1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PD1 0.016736502 0.022021922 0.007944099 0 0 0 0.00873369 0.017458448 0 0 0 0 0 0 0 0 0 0 0 0 0.00330571 0 19,20-diHDPA 0.080186022 0.015156056 0.086576858 0.04179193 0.074266247 0.053955767 0.046052018 0.171618497 0.059510088 0.047722723 0.098456648 0.018511306 0.078420934 0.101795289 0.00978325 0.105542916 0.102618145 0.030882035 0.349473864 0.06038118 0.151873914 0.094749538 20-carboxy LTB4 0 0 0 0 0 0 0 0 0 0.007232579 0 0 0 0 0 0.014908182 0 0 0 0.022191715 0 0 TxB3 0 0 0.01536386 0.034500317 0 0.036341586 0.052806151 0.034130412 0 0.005001672 0.005454098 0.003143825 0.012977663 0 0.022770776 0.008920136 0.02937446 0 0 0 0 0.008792993 11-dehydro TxB2 0 0.006829613 0 0 0 0 0 0 0 0 0 0 0 0.004267527 0 0 0 0 0 0 0.006229417 0 19/20-OH PGE2 0 0 0.005519433 0 0 0.009163087 0 0 0 0 0 0 0 0 0 0 0.010856477 0.011137505 0 0 0.010277096 0 6-keto PGE1 0 0.007039099 0 0 0.002289746 0 0.009121815 0.00872937 0 0.010282389 0.014864923 0 0.008190437 0.008326552 0.005021908 0 0.007466179 0 0.007012831 0 0.019318908 0 TxB2 0.216113483 0.027022795 0.961653136 0.673591284 0.184078986 1.2564026 0.964301756 0.670017336 0.055938946 0.067525251 0.221988239 0.426669607 0.775065764 0.438865816 0.570885517 1.291267146 0.435692527 0.211329079 0.009826893 0.548335551 0.035549496 0.126712269 6-keto-PGF1a 0 0 0.006584766 0.012568254 0.007918133 0.011210163 0.015195051 0 0 0.005002011 0 0.008797376 0.00744704 0.012428753 0.002869203 0.014979414 0 0.029957857 0 0.019118817 0.020556074 0.007636049 19/20-OH PGF2a 0 0.070584873 0.009749624 0.020008682 0.025063309 0.01641879 0.021757404 0.014566449 0.026751965 0.007215907 0.022248135 0.015835556 0.031721119 0.038671326 0.005547764 0.016649361 0.045268788 0.025495824 0.008308608 0.043632054 0.045487966 0.008239808 6,15-diketo-13,14-dihydro PGF1a 0 0 0 0 0 0 0 0.008729236 0 0 0 0 0 0 0.008579635 0 0 0.008594724 0.015996525 0 0.006229417 0 RvD1 0 0.011528316 0.00196268 0 0 0.004655938 0 0 0 0 0 0 0 0 0 0 0.009373731 0 0 0.011595352 0.006229309 0.002614595 RvD2 0 0 0 0 0 0 0 0.00872937 0.006873929 0 0 0 0.011780419 0 0 0.008919382 0 0 0 0.018512097 0.006228277 0 LTE4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.007636049 LTD4 0 0 0 0 0 0.007840207 0.004335114 0 0 0 0 0 0 0.008774644 0 0 0 0 0 0.006919321 0.010278807 0 LTC4 0 0 0 0 0 0 0 0 0 0 0 0 0.005889097 0 0 0 0 0 0 0 0 0 d4-9-HODE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 d8-5S-HETE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 d4-LTB4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 d4-PGE2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PGF1a 0.059588324 0.220658739 0.153227144 0.152002236 0.225564569 0.085607707 0.138047956 0.067365243 0.088226909 0.120214689 0.092081005 0.16345493 0.101735794 0.079811578 0.1075448 0.159589062 0.043594913 0.119685679 0.086105032 0.152583594 0.046611178 0.131634867 13,14-dihydro PGE1 0.120741959 0.019284302 0.079964157 0.028464171 0.090323308 0.117800258 0.034567944 0.065065834 0.042928257 0.093662757 0.087998674 0.095874766 0.092956283 0.082288039 0.032155582 0.068547952 0.058873602 0.070700489 0.093525882 0.118977591 0.046017842 0.089443657 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Pubchem ID Tetranor-12-HETE 15730832 9-oxoODE 9839084 13-oxoODE 5283012 9-HOTrE 6439873 13-HOTrE/13-HOTrE(r) 16061072 9-HODE 5282944 13-HODE 5282947 9(10)-EpOME 12097313 12(13)-EpOME 5356421 9,10-diHOME 9966640 12,13-diHOME 10236635 15-deoxy-delta12,14-PGJ2 5311211 15-oxoETE 5280701 18-HEPE 16061132 15-HEPE 16061131 12-HEPE 10041593 5-HEPE 6439678 11-HEPE 16061130 8-HEPE 16061128 9-HEPE 16061129 12-oxoETE 5283162 14(15)-EpETE 16061088 17(18)-EpETE 16061089 5-oxoETE 5283159 14(15)-EET 5283205 11(12)-EET 40490664 8(9)-EET 6440706 5(6)-EET 5283202 15-HETE 9966861 12-HETE 13786989 5-HETE 5280733 20-HETE 5283157 11-HETE 14123410 16-HETE 6442739 17-HETE 6442740 18-HETE 6442778 9-HETE 14123398 8-HETE 11976122 5-HETrE 16759351 8-HETrE 71306337 15-HETrE 44322431 2,3-dinor-11beta-PGF2a tetranor-PGFM 3246853 12-oxoLTB4 PGA2/PGJ2 5280880 PGB2 5280881 15-deoxy-delta12,14-PGD2 5283052 13,14-dihydro-15-keto PGA2 5283042 Bicyclo PGE2 5283043 delta12-PGJ2 5280885 LTB4 5280492 5,6-diHETE 14429105 5,15-diHETE 5283158 Hepoxilin A3 5283211 14,15-diHETE 16061119 17,18-diHETE 16061120 PGA1 5281912 5,6-diHETrE 5283142 8,9-diHETrE 5283144 11,12-diHETrE 5283146 14,15-diHETrE 5283147 2,3-dinor TxB2 6438342 17-HDHA 132282537 14-HDHA 52921998 7-HDHA 132472337 4-HDHA 8-HDHA 10-HDHA 11-HDHA 13-HDHA 102571766 16-HDHA 20-HDHA 19(20)-EpDPE 11631565 16(17)-EpDPE 14392758 PGD3/PGE3 5282260 15-keto-PGE2 5280719 PGK2 5283037 13,14-dihydro-15-keto PGE2 5280711 13,14-dihydro-15-keto PGD2 5283036 15-keto-PGF2a 5280887 PGE2/PGD2 5280360 PGD2 448457 LXA4 5280914 LXB4 5280915 PGF2a 5280363 8-iso PGF2a 5282263 5-iPF2a-VI PGE1/PGD1 5280723 11-beta-PGF2a/PGF2b 5280506 13,14-dihydro-15-keto PGF2a 5283039 Maresin1 60201795 PD1 71508666 19,20-diHDPA 16061148 20-carboxy LTB4 5280877 TxB3 5283140 11-dehydro TxB2 1409 19/20-OH PGE2 6-keto PGE1 5280889 TxB2 5283137 6-keto-PGF1a 5280888 19/20-OH PGF2a 6,15-diketo-13,14-dihydro PGF1a 5283033 RvD1 44251266 RvD2 11383310 LTE4 5280879 LTD4 5280878 LTC4 5280493 d4-9-HODE d8-5S-HETE 5283153 d4-LTB4 16061113 d4-PGE2 5283031 PGF1a 6473774 13,14-dihydro PGE1 161273 METABOLITES_END #END