#METABOLOMICS WORKBENCH akbauer_20181106_093350 DATATRACK_ID:1561 STUDY_ID:ST001124 ANALYSIS_ID:AN001849 PROJECT_ID:PR000732 VERSION 1 CREATED_ON January 17, 2019, 10:14 am #PROJECT PR:PROJECT_TITLE Adverse effects of polycyclic aromatic hydrocarbons (PAHs) on lung cells PR:PROJECT_SUMMARY Low-molecular-weight (LMW) polycyclic aromatic hydrocarbons (PAHs) are more PR:PROJECT_SUMMARY prevalent in the environment, occupational settings, as well as in secondhand PR:PROJECT_SUMMARY smoke (SHS), when compared to their high molecular weight counterparts, such as PR:PROJECT_SUMMARY benzo[a]pyrene (B[a]P). Previously, we demonstrated that SHS-prevalent LMW PAHs PR:PROJECT_SUMMARY activate p38-MAPK-dependent dysregulation of gap junction intercellular PR:PROJECT_SUMMARY communication (GJIC) and increased cytokines involved in inflammatory lung PR:PROJECT_SUMMARY diseases. However, there is little known about the early mechanistic events PR:PROJECT_SUMMARY leading to inflammation, specifically those mediated through lipid signaling and PR:PROJECT_SUMMARY eicosanoids. Secondhand smoke is a complex mixture and to model this feature in PR:PROJECT_SUMMARY vitro we examined the effects of a binary mixture of 1-methylanthracene (1-MeA) PR:PROJECT_SUMMARY and fluoranthene (Flthn) in C10 cells, a mouse, non-tumorigenic alveolar type II PR:PROJECT_SUMMARY cell line via a targeted analysis of specific lipid mediators. PR:INSTITUTE University of Colorado, Denver PR:DEPARTMENT Pharmaceutical Sciences, Anschutz Medical Campus PR:LAST_NAME Bauer PR:FIRST_NAME Alison PR:ADDRESS 12850 E. Montview Dr. Rm 3125, Aurora, CO 80045 PR:EMAIL alison.bauer@ucdenver.edu PR:PHONE 303-724-6297 #STUDY ST:STUDY_TITLE Early Mechanistic Events Induced by Secondhand Smoke Prevalent Low Molecular ST:STUDY_TITLE Weight Polycyclic Aromatic Hydrocarbons in Mouse Lung Epithelial Cells ST:STUDY_SUMMARY We evaluated lung epithelial cells exposed to low molecular weight polycyclic ST:STUDY_SUMMARY aromatic hydrocarbons and what lipid metabolites were produced following early ST:STUDY_SUMMARY exposure, prior to metabolism. For the targeted study (AKB study 2, we used 40uM ST:STUDY_SUMMARY dose of the 2PAHs (1methylanthracene and fluoranthene; 1:1 ratio)and assessed ST:STUDY_SUMMARY 2,4,8,and 12 hrs of treatment with the PAHs. We also examined a 24 h time point ST:STUDY_SUMMARY in another study at a lower dose (15 uM LMW PAH mixture; 1:1 ratio of ST:STUDY_SUMMARY 1-methanthrancene and fluoranthene). ST:INSTITUTE University of Colorado, Denver ST:DEPARTMENT Anschutz Medical Campus ST:LAST_NAME Bauer ST:FIRST_NAME Alison ST:ADDRESS 12850 E. Montview Dr. Rm 3125, Aurora, CO 80045 ST:EMAIL alison.bauer@ucdenver.edu ST:PHONE 303-724-6297 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1 Treatment:2PAHs | Time:2 SUBJECT_SAMPLE_FACTORS - 2 Treatment:2PAHs | Time:2 SUBJECT_SAMPLE_FACTORS - 3 Treatment:2PAHs | Time:2 SUBJECT_SAMPLE_FACTORS - 4 Treatment:2PAHs | Time:2 SUBJECT_SAMPLE_FACTORS - 5 Treatment:DMSO | Time:2 SUBJECT_SAMPLE_FACTORS - 6 Treatment:DMSO | Time:2 SUBJECT_SAMPLE_FACTORS - 7 Treatment:DMSO | Time:2 SUBJECT_SAMPLE_FACTORS - 8 Treatment:DMSO | Time:2 SUBJECT_SAMPLE_FACTORS - 9 Treatment:2PAHS+p38inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 10 Treatment:2PAHS+p38inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 11 Treatment:2PAHS+p38inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 12 Treatment:2PAHS+p38inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 13 Treatment:p38 inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 14 Treatment:p38 inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 15 Treatment:p38 inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 16 Treatment:p38 inhibitor | Time:2 SUBJECT_SAMPLE_FACTORS - 17 Treatment:2PAHs | Time:4 SUBJECT_SAMPLE_FACTORS - 18 Treatment:2PAHs | Time:4 SUBJECT_SAMPLE_FACTORS - 19 Treatment:2PAHs | Time:4 SUBJECT_SAMPLE_FACTORS - 20 Treatment:2PAHs | Time:4 SUBJECT_SAMPLE_FACTORS - 21 Treatment:DMSO | Time:4 SUBJECT_SAMPLE_FACTORS - 22 Treatment:DMSO | Time:4 SUBJECT_SAMPLE_FACTORS - 23 Treatment:DMSO | Time:4 SUBJECT_SAMPLE_FACTORS - 24 Treatment:DMSO | Time:4 SUBJECT_SAMPLE_FACTORS - 25 Treatment:2PAHS+p38inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 26 Treatment:2PAHS+p38inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 27 Treatment:2PAHS+p38inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 28 Treatment:2PAHS+p38inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 29 Treatment:p38 inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 30 Treatment:p38 inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 31 Treatment:p38 inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 32 Treatment:p38 inhibitor | Time:4 SUBJECT_SAMPLE_FACTORS - 33 Treatment:2PAHs | Time:8 SUBJECT_SAMPLE_FACTORS - 34 Treatment:2PAHs | Time:8 SUBJECT_SAMPLE_FACTORS - 35 Treatment:2PAHs | Time:8 SUBJECT_SAMPLE_FACTORS - 36 Treatment:2PAHs | Time:8 SUBJECT_SAMPLE_FACTORS - 37 Treatment:DMSO | Time:8 SUBJECT_SAMPLE_FACTORS - 38 Treatment:DMSO | Time:8 SUBJECT_SAMPLE_FACTORS - 39 Treatment:DMSO | Time:8 SUBJECT_SAMPLE_FACTORS - 40 Treatment:DMSO | Time:8 SUBJECT_SAMPLE_FACTORS - 41 Treatment:2PAHS+p38inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 42 Treatment:2PAHS+p38inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 43 Treatment:2PAHS+p38inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 44 Treatment:2PAHS+p38inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 45 Treatment:p38 inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 46 Treatment:p38 inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 47 Treatment:p38 inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 48 Treatment:p38 inhibitor | Time:8 SUBJECT_SAMPLE_FACTORS - 49 Treatment:2PAHs | Time:12 SUBJECT_SAMPLE_FACTORS - 50 Treatment:2PAHs | Time:12 SUBJECT_SAMPLE_FACTORS - 51 Treatment:2PAHs | Time:12 SUBJECT_SAMPLE_FACTORS - 52 Treatment:2PAHs | Time:12 SUBJECT_SAMPLE_FACTORS - 53 Treatment:DMSO | Time:12 SUBJECT_SAMPLE_FACTORS - 54 Treatment:DMSO | Time:12 SUBJECT_SAMPLE_FACTORS - 55 Treatment:DMSO | Time:12 SUBJECT_SAMPLE_FACTORS - 56 Treatment:DMSO | Time:12 SUBJECT_SAMPLE_FACTORS - 57 Treatment:2PAHS+p38inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 58 Treatment:2PAHS+p38inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 59 Treatment:2PAHS+p38inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 60 Treatment:2PAHS+p38inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 61 Treatment:p38 inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 62 Treatment:p38 inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 63 Treatment:p38 inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 64 Treatment:p38 inhibitor | Time:12 SUBJECT_SAMPLE_FACTORS - 65 Treatment:2PAHs | Time:24 SUBJECT_SAMPLE_FACTORS - 66 Treatment:2PAHs | Time:24 SUBJECT_SAMPLE_FACTORS - 67 Treatment:2PAHs | Time:24 SUBJECT_SAMPLE_FACTORS - 68 Treatment:2PAHs | Time:24 SUBJECT_SAMPLE_FACTORS - 69 Treatment:DMSO | Time:24 SUBJECT_SAMPLE_FACTORS - 70 Treatment:DMSO | Time:24 SUBJECT_SAMPLE_FACTORS - 71 Treatment:DMSO | Time:24 SUBJECT_SAMPLE_FACTORS - 72 Treatment:DMSO | Time:24 SUBJECT_SAMPLE_FACTORS - 73 Treatment:2PAHS+p38inhibitor | Time:24 SUBJECT_SAMPLE_FACTORS - 74 Treatment:2PAHS+p38inhibitor | Time:24 SUBJECT_SAMPLE_FACTORS - 75 Treatment:2PAHS+p38inhibitor | Time:24 SUBJECT_SAMPLE_FACTORS - 76 Treatment:2PAHS+p38inhibitor | Time:24 SUBJECT_SAMPLE_FACTORS - 77 Treatment:p38 inhibitor | Time:24 SUBJECT_SAMPLE_FACTORS - 78 Treatment:p38 inhibitor | Time:24 SUBJECT_SAMPLE_FACTORS - 79 Treatment:p38 inhibitor | Time:24 SUBJECT_SAMPLE_FACTORS - 80 Treatment:p38 inhibitor | Time:24 #COLLECTION CO:COLLECTION_SUMMARY Immediately following treatment, cell monolayers were washed 3 times with cold CO:COLLECTION_SUMMARY PBS, and cells were scraped and fixed in 500 μL 70% MeOH. Samples were stored CO:COLLECTION_SUMMARY immediately at -80°C until pretreatment for solid phase extraction (SPE), as CO:COLLECTION_SUMMARY follows. CO:COLLECTION_PROTOCOL_FILENAME AKB_Targeted-protocol.docx CO:COLLECTION_PROTOCOL_COMMENTS For AKB study 2 protocol, the collection, treatment, and sample prep are all in CO:COLLECTION_PROTOCOL_COMMENTS the same file. CO:SAMPLE_TYPE Epithelial cells #TREATMENT TR:TREATMENT_SUMMARY The C10 cell line was obtained from Dr. Lori Nield (University of Colorado). TR:TREATMENT_SUMMARY These cells are an immortalized, non-transformed alveolar type II cell line TR:TREATMENT_SUMMARY originally derived from a BALB mouse (Bentel et al. 1989; Malkinson et al. TR:TREATMENT_SUMMARY 1997). C10 cells were treated with or without p38 inhibitor (CAY10502) 24 h TR:TREATMENT_SUMMARY following serum deprivation with either DMSO control or 40 μM the binary LMW TR:TREATMENT_SUMMARY PAH mixture for 2, 4, 8, 12, or 24 hr and DMSO control with an n=4/treatment. TR:TREATMENT_PROTOCOL_FILENAME AKB_Targeted-protocol.docx TR:TREATMENT_PROTOCOL_COMMENTS For AKB study 2 protocol, the collection, treatment, and sample prep are all in TR:TREATMENT_PROTOCOL_COMMENTS the same file. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, before SPE cleanup, the frozen samples were removed from the freezer SP:SAMPLEPREP_SUMMARY and centrifuged at 14,000 RPM at 4°C for 10 minutes. The supernatant was SP:SAMPLEPREP_SUMMARY removed, transferred to a new microcentrifuge tube, and spiked with 10 μL of 10 SP:SAMPLEPREP_SUMMARY pg/μL internal standard solution (100 pg of each: 5(S)-HETE-d8, 8-iso-PGF2a-d4, SP:SAMPLEPREP_SUMMARY 9(S)-HODE-d4, LTB4-d4, LTD4-d5, LTE4-d5, PGE2-d4, PGF2a-d9 and RvD2-d5 in SP:SAMPLEPREP_SUMMARY ethanol). The supernatant was dried in a vacuum centrifuge and reconstituted SP:SAMPLEPREP_SUMMARY with 1.0 mL of 10% methanol. The reconstituted extracts were loaded on a SP:SAMPLEPREP_SUMMARY Strata-X 33 μm 30 mg/1maL SPE column (Phenomenex, Torrance, California, USA) SP:SAMPLEPREP_SUMMARY preconditioned with 1.0 mL of methanol followed by 1.0 mL of water. The SPE SP:SAMPLEPREP_SUMMARY column was washed with 10% methanol and then eluted directly into a reduced SP:SAMPLEPREP_SUMMARY surface activity/maximum recovery glass autosampler vial with 1.0 mL of methyl SP:SAMPLEPREP_SUMMARY formate. The methyl formate was evaporated completely from the vial with a SP:SAMPLEPREP_SUMMARY stream of nitrogen and the SPE cartridge was then eluted with 1.0 mL of methanol SP:SAMPLEPREP_SUMMARY directly into the same autosampler vial. The methanol was evaporated to dryness SP:SAMPLEPREP_SUMMARY with a stream of nitrogen and the sample was reconstituted with 20 uL of SP:SAMPLEPREP_SUMMARY ethanol. The samples were analyzed immediately or frozen at -70 °C until SP:SAMPLEPREP_SUMMARY analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME AKB_Targeted-protocol.docx SP:SAMPLEPREP_PROTOCOL_COMMENTS For AKB study 2 protocol, the collection, treatment, and sample prep are all in SP:SAMPLEPREP_PROTOCOL_COMMENTS the same file. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6490 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS none #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pg per 1.5 million cells MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 2 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 Factors Treatment:2PAHs | Time:2 Treatment:2PAHs | Time:2 Treatment:2PAHs | Time:2 Treatment:2PAHs | Time:2 Treatment:DMSO | Time:2 Treatment:DMSO | Time:2 Treatment:DMSO | Time:2 Treatment:DMSO | Time:2 Treatment:2PAHS+p38inhibitor | Time:2 Treatment:2PAHS+p38inhibitor | Time:2 Treatment:2PAHS+p38inhibitor | Time:2 Treatment:2PAHS+p38inhibitor | Time:2 Treatment:p38 inhibitor | Time:2 Treatment:p38 inhibitor | Time:2 Treatment:p38 inhibitor | Time:2 Treatment:p38 inhibitor | Time:2 Treatment:2PAHs | Time:4 Treatment:2PAHs | Time:4 Treatment:2PAHs | Time:4 Treatment:2PAHs | Time:4 Treatment:DMSO | Time:4 Treatment:DMSO | Time:4 Treatment:DMSO | Time:4 Treatment:DMSO | Time:4 Treatment:2PAHS+p38inhibitor | Time:4 Treatment:2PAHS+p38inhibitor | Time:4 Treatment:2PAHS+p38inhibitor | Time:4 Treatment:2PAHS+p38inhibitor | Time:4 Treatment:p38 inhibitor | Time:4 Treatment:p38 inhibitor | Time:4 Treatment:p38 inhibitor | Time:4 Treatment:p38 inhibitor | Time:4 Treatment:2PAHs | Time:8 Treatment:2PAHs | Time:8 Treatment:2PAHs | Time:8 Treatment:2PAHs | Time:8 Treatment:DMSO | Time:8 Treatment:DMSO | Time:8 Treatment:DMSO | Time:8 Treatment:DMSO | Time:8 Treatment:2PAHS+p38inhibitor | Time:8 Treatment:2PAHS+p38inhibitor | Time:8 Treatment:2PAHS+p38inhibitor | Time:8 Treatment:2PAHS+p38inhibitor | Time:8 Treatment:p38 inhibitor | Time:8 Treatment:p38 inhibitor | Time:8 Treatment:p38 inhibitor | Time:8 Treatment:p38 inhibitor | Time:8 Treatment:2PAHs | Time:12 Treatment:2PAHs | Time:12 Treatment:2PAHs | Time:12 Treatment:2PAHs | Time:12 Treatment:DMSO | Time:12 Treatment:DMSO | Time:12 Treatment:DMSO | Time:12 Treatment:DMSO | Time:12 Treatment:2PAHS+p38inhibitor | Time:12 Treatment:2PAHS+p38inhibitor | Time:12 Treatment:2PAHS+p38inhibitor | Time:12 Treatment:2PAHS+p38inhibitor | Time:12 Treatment:p38 inhibitor | Time:12 Treatment:2PAHs | Time:2 Treatment:p38 inhibitor | Time:12 Treatment:p38 inhibitor | Time:12 Treatment:2PAHs | Time:24 Treatment:2PAHs | Time:24 Treatment:2PAHs | Time:24 Treatment:2PAHs | Time:24 Treatment:DMSO | Time:24 Treatment:DMSO | Time:24 Treatment:DMSO | Time:24 Treatment:DMSO | Time:24 Treatment:2PAHS+p38inhibitor | Time:24 Treatment:2PAHS+p38inhibitor | Time:24 Treatment:2PAHS+p38inhibitor | Time:24 Treatment:2PAHS+p38inhibitor | Time:24 Treatment:p38 inhibitor | Time:24 Treatment:p38 inhibitor | Time:24 Treatment:p38 inhibitor | Time:24 Treatment:p38 inhibitor | Time:24 Resolvin E1 (RVE1) TXB2 11B-PGF2a 8-iso-15R-PGF2a 0.562845223 0.901902665 1.295603108 0.836802641 0.825068624 0.872554961 1.040284037 1.567410446 0.549642309 0.661294619 1.196722766 1.043157432 0.530919988 0.852892658 0.708746891 0.630266317 0.975223693 1.241968961 0.493858954 0.674497496 1.295564824 0.693137805 0.523447669 0.78778406 0.973799632 0.860200712 0.747631156 1.453169427 0.791393484 0.757301229 0.965435421 0.829805258 0.726321192 0.869697581 0.870541518 0.642303077 0.658944517 0.567994252 0.830316214 0.792440046 0.648618458 0.833295087 0.866487084 1.043003816 0.526164027 0.65365978 0.840346338 0.679640551 0.525125672 0.747759576 0.874840279 1.185320302 0.5300293 0.618317786 0.753679423 0.559214499 0.583907512 0.930368864 0.676419487 0.542749378 0.626164241 1.465706979 1.204518911 0.56211916 0.792006616 0.94883895 1.220543345 0.645658524 0.762868159 1.135922287 1.302932592 0.613021562 0.598614515 1.238567995 1.30765893 8-iso-PGF2a 0.489553966 0.871280616 1.343615283 2.316600705 0.588503327 0.814858797 0.808188213 1.05554065 0.575283866 0.955705367 1.05816797 0.693828047 0.58425406 1.658864669 1.702071631 2.104598319 0.407248788 0.482395309 1.155527458 0.730631395 0.677267618 1.057646883 1.69769957 1.172303397 0.604308907 0.872630309 0.678409302 2.031829417 3.01950067 2.68000626 2.249472518 0.590909584 0.671465511 0.865848006 0.637408605 0.642878219 1.385974213 1.309860066 1.193984599 0.427551244 0.701158545 0.635621649 0.756917411 0.672122462 2.120390669 2.604905199 1.914004023 0.469652055 0.611965481 0.677398895 1.037608529 0.898014929 1.045260496 1.01198903 0.561891482 0.830963642 0.888659139 0.560187885 1.136068195 1.704439766 1.924575646 1.134696936 1.266177873 0.526139604 0.679225811 1.050638464 1.159717573 0.827152071 0.957262392 PGE2 7.656488024 39.95171332 52.55229741 56.37578114 6.462485868 9.629544139 13.37413783 17.81557713 2.262958612 7.919444406 15.54891818 30.46145988 0.937331027 3.807421689 13.88983899 12.89178706 15.19732915 116.1965038 143.4665632 202.897771 0.576222683 6.265131298 25.26934516 14.73232191 25.54493619 89.06551385 113.881092 70.15681336 1.340621958 9.663960537 7.848337468 13.07774224 338.1374043 474.5170344 439.8900136 292.4621554 7.871017426 11.8449108 19.42346103 12.05166913 43.61748793 142.6367108 158.2809978 108.2232986 1.737225204 12.6727133 12.61363924 18.8142938 52.91392339 381.9288065 439.1542627 316.0483592 1.667096055 8.872579637 15.77562958 25.06980586 10.38197091 110.8808515 138.7001747 126.8535047 0.700079586 6.861785271 12.32154261 18.50113979 20.18843944 66.42543508 65.17170298 66.35307703 3.041932333 10.58753507 42.35876462 44.97482882 13.14950083 27.15990877 47.72024933 26.33972717 0.331985216 2.477539134 7.418879133 13.86334306 15R-PGF2a 0.058167232 0.210443136 0.596947613 0.756707841 0.092217606 0.12830395 0.125361451 0.318444782 0.026074464 0.068765338 0.170553866 0.288266868 0.031695664 0.037000356 0.134814884 0.127163408 0.100437949 1.043514343 1.222262468 1.329493658 0.016837907 0.055008389 0.251365757 0.195613701 0.154205147 0.60012307 0.903014738 0.586334208 0.026061974 0.085228195 0.099794687 0.146758917 1.713709491 3.2438337 2.682649913 2.148819472 0.112615902 0.158552208 0.24884185 0.152916932 0.217526427 1.03423874 0.951630732 0.690603386 0.036583574 0.122454285 0.163714965 0.185629528 0.252474258 2.583404548 2.975013544 2.065878901 0.033414955 0.451531342 0.189787202 0.377954411 0.039361384 0.585469305 0.891256432 0.5016615 0.024003688 0.107231704 0.164204332 0.261757549 0.198369818 0.635773118 0.75434416 0.872527194 0.02669417 0.164829056 0.565682411 0.549323195 0.100803599 0.219121408 0.572139467 0.282733183 0.019427647 0.034650444 0.124630718 0.194732209 PGF2a 13.382861 16.54615502 23.84203778 27.14423483 13.78079997 14.61793241 14.84452133 18.37897365 12.5733427 13.38538475 15.5915676 18.11522609 13.138893 15.09518356 14.94215405 14.03893801 32.88036486 36.45532737 38.85519702 12.20165289 13.15202119 17.36460744 15.96412743 15.13595636 24.28711218 29.97038115 24.12557004 14.10344979 14.09778143 14.98703175 46.61148212 76.92852741 65.99029056 55.02824284 14.30417145 15.56993005 16.90797105 15.04211116 16.36060655 33.08366068 31.36990694 26.21095394 12.65050212 14.78637801 15.3261527 16.04988286 17.44837104 64.00538326 71.83756319 53.32765602 21.08248026 15.80582205 19.50334771 13.09014571 24.10827197 29.81589045 22.3705223 12.44443413 14.07078292 15.57865171 17.63403686 15.97747436 25.11434825 27.27483811 29.84942976 12.93276929 15.30665912 23.65094052 23.3237562 14.35336428 16.34955376 23.84167523 17.65963948 12.23042035 13.09189475 14.50269236 16.25910855 Resolvin D3 (RVD3) 1.218540334 0.877418991 Prostaglandin D2 21.48258078 29.48169286 28.11950454 27.12399941 22.79991552 22.91080446 25.03632901 26.45161282 20.1732526 21.19597069 25.23077462 22.89552268 19.66647146 20.8768938 23.46143599 21.85107114 20.44482959 28.22671923 33.2238173 59.00266607 19.67552811 20.32299211 28.99301473 21.94986629 20.68390551 37.4171294 30.08866847 28.00595045 19.83504182 22.02249375 24.07494825 21.67140956 79.81107971 43.13084385 95.4381543 37.05426296 20.968011 22.9447107 22.6665081 20.90434225 23.68383445 36.23116654 49.08683165 29.95653977 20.19363696 23.99751402 21.09492909 24.92039095 24.23616552 103.8028947 111.1397118 45.22328921 20.70896743 20.83713637 21.78550504 23.27424923 20.39340215 26.67840496 29.62274758 42.50388841 20.00118964 20.63264285 24.43194005 22.55693435 22.48442094 31.63569932 41.18476166 29.52763766 20.35258814 21.95401174 36.52761449 34.64300772 22.51780352 21.88337905 29.04227657 21.82508583 19.71416719 20.2724205 22.94612618 26.58394975 Resolvin D2 (RVD2) Lipoxin B4 (LXB4) 0.629500739 6-a-Prostaglandin (PGI2 analog) Resolvin D1 (RVD1) 0.643378423 0.628547073 0.664526525 1.001636565 0.967693166 0.82804719 0.540389016 0.632625282 0.564413263 0.996073542 1.073391369 0.83785963 0.561939423 0.391434513 0.889699281 0.627489725 0.860615847 1.260248742 0.829014438 0.44777518 0.392841447 1.125075349 0.569898561 0.785016929 0.621232302 0.785011748 0.749185864 0.821379259 0.953985886 0.731010612 0.629538731 0.758602275 0.473292636 0.866516708 1.1432544 0.821822809 0.461161351 0.927699266 1.050894737 0.334983325 0.860783614 0.738406065 0.657357595 0.646780627 0.951229678 1.010466261 0.884021144 0.809928196 1.004684035 0.435880362 0.574797639 0.623893002 0.751879491 0.663358283 0.862719449 0.846523868 0.752702548 1.079601738 0.942989758 0.883738516 1.158732502 0.745777882 1.343715716 0.740787692 1.207269703 0.6041702 1.140561677 0.820995162 0.610157575 0.633903669 0.903072073 0.966249441 0.991104252 0.650598337 0.404013689 0.773349209 0.280083583 1.036956472 0.940452141 0.66564225 17R-Resolvin D1 (17R-RVD1) Lipoxin A4 (LXA4) 0.719868895 0.924714927 0.658122002 1.183198151 1.467581248 1.223210315 1.354662162 0.853509474 0.804049772 0.588091584 0.974034017 0.782693069 0.658545732 0.727952022 0.906979466 0.830822812 0.875131633 1.486206363 1.365534141 0.673067544 0.777528536 0.63859745 0.830522749 0.720115935 0.968822516 0.708561356 1.264467641 1.111516746 0.842040541 0.664365349 1.814410166 0.909692384 0.911888829 1.183559371 1.844746115 1.082060951 0.714497618 0.806395405 1.165134258 0.831568125 0.545676838 1.09105874 1.303058938 1.009939739 0.84454436 0.666241632 1.034008052 1.027582279 0.755796387 0.852446071 1.051414724 1.197299114 0.666153978 1.044775384 0.720997326 1.633978945 0.812326745 1.099559157 0.903082476 1.107999757 0.631150067 0.710103542 1.138646818 0.61096214 0.578222582 0.796566106 0.900059097 0.84897036 0.791119162 0.816224307 1.025965334 1.511293953 0.668370546 0.882879219 0.990812538 1.181384297 0.571006959 1.053712067 0.844355842 0.895384521 15R-Lipoxin A4 (15R-LXA4) 0.730542401 0.816603094 1.074599016 1.143142197 0.971423678 1.259905478 2.25717748 1.277413819 0.796186101 0.527808152 0.930591557 0.915480323 0.6215157 0.703535566 0.765877467 1.008443991 0.645086943 1.802232214 0.927556498 1.049002101 0.872253453 0.693592968 0.940193976 0.727784576 0.787366429 0.888338698 0.829575735 0.80400248 0.6511713 0.685452047 1.732755154 0.741951608 1.239947219 0.844294297 1.0977568 0.650083535 0.764066284 0.675448496 0.795474939 0.948849743 0.650721563 0.738451032 1.49796405 0.810146958 0.614405605 0.772369485 0.737610909 0.759264784 0.661547889 1.04949363 0.992490252 0.719886508 0.597628654 0.762823687 0.772709003 0.920713006 0.670579788 0.74795727 0.872082027 1.518619651 0.484754584 0.533062 0.950298126 0.633033105 0.535891197 0.76934185 1.214402348 0.763919895 0.685195135 0.681274684 0.801965325 1.143259412 0.577339961 0.533600638 0.777717022 0.769760666 0.621382588 0.851270988 1.140050849 1.226344167 LTD4_NEG 1.667735012 7S Maresin-1 10(S),17(S)-DiHDoHE (Protectin DX) 7R Maresin-1 LTE4_NEG Resolvin D5 (RVD5) 0.723529831 0.556588374 LTB4 1.87059462 1.847379214 1.78865418 1.779163334 1.938059107 1.836070892 12-HEPE 16.25553449 17.35807999 16.9802534 18.30162252 16.92341348 16.82762026 33.20795675 16.64227392 16.04231344 16.48894615 17.46188421 17.31478902 16.11358404 14.36720159 16.63106941 15.61446917 15.63203537 16.81356347 16.82635645 17.700968 16.38055894 16.95220708 17.09202606 16.31013807 16.73297002 18.69825257 16.97765913 16.35137811 17.25614563 16.10276058 18.95781932 16.96041868 17.61494753 17.56145506 17.35704542 16.77161772 16.15902632 16.9834141 17.07315642 16.05426452 17.20881155 17.30714431 17.49987192 17.89468185 16.1658469 16.54795732 15.91390954 17.95106742 16.13468409 16.71174889 16.76826877 17.23252823 15.56271172 17.93270039 20.40792665 20.12182615 16.40393865 16.41280628 17.48979353 16.96172029 16.42934786 16.63148248 16.9597567 15.80744395 16.19043961 14.43857452 17.85638745 17.33162288 17.80616754 14.31100557 14.49415032 17.44615227 16.53969836 16.59131777 17.11646256 16.44723702 16.32722476 16.28385029 17.98291056 18.14140471 18-HEPE 12.67244163 13-OxoODE 13-HODE 9-HODE 15S-HETE 44.67750402 92.89735337 96.13162273 179.6031303 54.37643738 62.70860168 73.56260066 69.91727452 45.4316325 64.41078102 103.4114967 114.7840314 26.43789805 26.81977289 34.2770702 29.81144942 43.16563487 127.5886704 137.6177727 212.2426357 27.93710449 35.62203902 84.93247158 90.86409423 51.04558887 102.4026913 150.911075 119.151258 29.39043293 62.67358255 108.6881547 76.98317362 78.91331624 95.21789227 129.9229861 117.2515689 52.03838145 61.53650034 98.78393098 55.91709177 47.08751752 73.0163599 107.8838257 86.40055698 36.23676342 104.8867619 67.29685119 104.5016707 31.93883367 75.36868896 90.74225464 76.46005689 34.2374281 59.44910089 66.74316956 153.8271299 30.33467499 44.90912484 66.25355517 80.78968887 26.72797024 41.32169244 147.670731 92.78454266 40.32409522 31.60384262 111.0548141 100.7858475 22.84413072 34.00742982 58.32886635 55.97846108 39.79482138 45.37859901 80.49704091 86.86239006 31.03468002 41.72863825 95.93603421 102.6183027 17(S)-HDHA 21.14961921 23.72976752 22.69790061 22.29691933 21.83821945 24.30765008 24.54543844 22.70526601 20.1793005 20.74028229 23.09162732 21.83394679 23.41246818 20.73520221 23.81404248 21.08476374 19.84675326 22.7438192 23.15242707 22.20832311 25.72514461 21.61135511 20.10452598 20.28922006 24.21904577 20.78842406 21.13044579 22.31494394 19.95388272 20.3722938 22.87026939 23.89365469 21.24240952 19.96485755 22.86481962 22.4318517 23.02919115 22.65088878 21.44869281 22.43718926 21.28317045 24.13685692 23.02215137 21.68346871 20.47743296 22.23287022 19.50819137 20.4032595 21.69554382 19.87634434 20.54980414 23.40795607 21.54545872 20.39590942 14(15)-EET 0.208561809 1.946702456 2.667540895 1.189434051 0.855353582 1.153113232 1.270416029 0.09601347 0.202331499 1.425478276 2.800186475 2.948641587 0.172857203 0.159462551 0.60433755 0.7989071 0.577640085 0.540341335 3.596118166 5.437017803 0.256974938 0.533410501 1.826741107 1.933071525 0.929571552 2.040332395 4.004626881 3.223617393 0.280069618 1.266547352 2.521213622 2.058814544 0.048033357 2.502693233 2.665022487 3.13175562 0.870586586 1.200340608 2.248694042 0.994198932 0.671890521 1.61288759 0.39767291 2.250420679 0.408113868 2.487195218 1.32435352 2.064769637 0.130726621 0.642772887 1.162816591 1.512610263 0.399359821 1.172022438 1.578944912 4.006332332 0.319786802 0.890332531 1.50402555 1.475162032 0.306880286 0.665600912 2.748818511 1.983795646 0.538587815 0.852511849 1.709340534 2.195663402 0.432172325 0.474433153 1.188388181 2.154655031 0.232817748 0.64554647 1.801910073 2.038844889 0.36527532 0.784377194 2.192123768 2.492034133 9-OxoODE 3.742449798 5.505230936 6.186909994 3.752181636 6.125751915 5.311303731 6.766412446 1.907857066 3.043032912 5.673198186 7.106207322 7.308334097 5.583200348 3.275192493 5.291589144 5.394849271 5.188260539 4.196613036 5.532462912 6.210139245 7.426720253 5.882001903 5.531158889 7.407744281 7.001226078 6.065994504 5.297145481 5.359861105 5.891179746 7.086323976 6.006529532 6.329919303 2.132105377 8.130928688 4.478678141 5.453078993 7.355737493 6.108377789 5.660085948 6.683591587 5.84854311 5.720497809 2.628158675 5.783227871 6.896195472 5.504975594 6.699226034 5.683510198 4.55549495 3.395248993 4.618979621 5.996651346 6.417907577 7.403045672 6.875633044 5.779529556 5.872882151 6.957584341 7.032713596 5.575194018 5.709107572 6.576782864 5.10325948 4.868789078 5.590081897 8.746731526 5.092708291 6.346708222 6.482934982 4.316019871 5.816108739 6.668319939 4.777695392 7.754939178 6.719208081 6.996330796 7.285673203 7.289477481 7.256046217 5.471843511 14(S)-HDHA 13.01187358 14.50509801 13.82927466 13.44594563 13.89659314 13.95322844 14.97482442 14.16331235 13.78468004 15.28119473 13.12880281 13.91055589 13.58948281 14.05813594 13.13125303 14.77679928 14.3275708 14.93709412 14.79746213 14.61541105 13.89607085 14.23200409 13.33567807 14.43793016 13.84895086 14.70515595 13.98565271 13.80779042 14.38130436 14.18069207 13.28704814 14.55639969 13.40780008 13.5090867 14.00280191 15.19840647 13.27927673 14.88690007 14.92823176 13.98265985 14.17066952 13.98586253 13.18503962 13.89637383 13.83014161 13.53995395 14.46846535 12S-HETE 13.49059755 15.77815004 16.09093174 13.68540521 14.5508884 14.63492219 15.37570691 13.50249907 13.20942366 15.0857185 17.67688979 16.12849252 13.59965276 14.03595194 15.5607216 16.53596698 13.58234855 13.3001857 15.77233965 16.90739342 13.71700965 13.93646482 15.84473766 15.858904 14.2025997 16.30044397 16.83899648 17.01418196 13.5843545 15.08608159 17.1874218 15.95838318 13.15418286 14.99524973 15.90871764 15.93354764 13.56041511 14.43370846 15.5325911 13.66769011 13.55780185 14.82722572 13.69086838 16.00806598 14.30926405 15.57069256 14.37191184 16.02880468 13.27717105 13.72148685 14.86556189 14.89215687 13.52929896 14.1348511 15.27262855 15.65779904 13.47939912 14.04551293 15.87046067 15.32929214 13.7226305 14.33521958 17.34706791 16.28313423 13.7391773 15.13664208 14.26060201 15.87619237 14.12826174 14.75815794 16.72811453 18.690245 13.71845411 14.29287379 15.36959068 16.14376993 13.85957707 13.92493942 15.44804814 16.3649124 8S-HETE 2.14257199 3.028256541 3.031440289 3.375543583 2.780672071 2.8052472 3.084589054 3.144780023 2.114312195 2.598205982 4.669129469 3.051882633 1.953287892 2.204365304 2.292484581 2.132674385 2.22745384 2.86708736 2.977414358 3.951200066 1.943752281 2.261012446 3.261612801 3.3912515 2.258281192 3.639863282 3.674153332 3.277015465 2.015603852 2.575143158 4.365049095 2.805728805 3.266598914 2.85411456 3.555417697 2.97518847 1.978010943 2.335469766 2.667988565 2.007322798 2.146203665 3.035728946 3.493823167 3.128722428 2.210695213 2.375917063 2.434622454 2.961359245 1.967185671 2.517906193 2.866821846 2.582742277 2.055400474 2.200388676 2.448613757 3.04070777 2.05226415 2.257430623 2.959886093 3.322049037 1.888353202 2.174733381 3.529736442 2.584499045 1.989990285 2.331115292 2.954837732 3.441342754 1.893253533 2.193800871 2.81348707 3.116623147 2.159107186 2.220740401 3.282813045 3.445264142 2.085292731 2.130455935 3.046820123 3.890554571 5S-HETE 3.324536653 15.41778912 6.069788497 8.109566741 1.661580432 7.246157191 7.687010813 4.865015341 0.742438156 25.60674156 2.448843703 8.243805134 11.62554197 0.795317879 1.758197605 0.855921905 6.413473198 6.67341833 4.421239545 1.86958835 1.671092967 6.227533615 11(12)-EET 0.84496056 1.624588214 1.551710418 1.063331245 1.40351481 1.350857056 1.192276483 0.853722669 0.779332529 1.601934686 2.070729208 1.951452259 1.041788686 1.402934845 2.557745794 3.446951931 0.974061952 0.815474467 1.770377441 2.085125223 1.121033706 1.124642233 1.832960066 1.870699035 1.242301269 2.254192973 2.055564284 1.944564448 0.998668631 1.48827146 1.928456249 1.597132185 0.788709173 1.305717279 1.837424393 1.906382098 1.262949981 1.299123233 1.707327665 1.427053337 0.956298069 1.332456483 0.957086866 1.864478119 1.042250845 2.267829039 1.559347468 2.302525292 0.881723064 1.004646764 1.345111798 1.655553612 1.183854437 1.474902537 1.873060567 2.147969854 1.030294461 1.079245159 1.510060743 1.935786199 0.967579045 1.536581589 2.253386014 2.418770418 0.931473929 2.090407475 1.522729866 1.596526914 1.643467857 1.73590513 2.142726745 3.557935932 1.09713147 1.087791927 1.773851573 1.509380875 0.987551477 1.037672576 1.33223008 1.810282413 Carbocyclic Thromboxane A2 (TXA2 analog) 0.506456359 1.223384207 1.098324627 0.593375004 0.78103561 0.801484013 0.847653026 0.53217977 0.531494077 0.827017956 1.17893833 1.200676322 0.574729309 0.650433884 1.331408651 1.645180323 0.539095975 0.503094275 1.183176951 1.502246847 0.566339958 0.627169671 1.283320707 1.281885053 0.766884961 1.18062793 1.503365646 1.242921981 0.538853893 0.871383471 1.410705246 1.179140694 0.588841794 1.330629336 2.050478761 1.250176462 0.684063874 0.806685876 1.154995444 0.761235408 0.67869853 1.105214488 0.780822989 1.187263021 0.733374971 1.331850142 0.790629249 1.485889404 0.467076649 1.240905243 1.153794739 1.205456711 0.643826272 0.660555489 1.160919731 1.49078748 0.719773209 0.831981071 1.48094347 2.169165892 0.663719873 0.891093432 1.707832116 1.223837803 0.6944052 1.837781014 1.173231503 1.385825605 0.90745191 1.257171916 1.768078412 2.488462399 0.747516039 0.83635456 1.21766983 1.291122213 0.60576806 0.648608249 0.868892701 1.000294949 8(9)-EET 0.737434018 1.20163005 1.403680488 0.830730532 0.955786245 1.030125599 0.796451722 0.5650039 0.644654591 1.364800111 1.675925758 1.653874093 0.87241552 1.398669421 2.33557349 0.852180291 0.701220741 1.490388919 1.629047972 1.33212696 1.004567574 0.952816165 1.671370319 1.870322694 1.68363315 0.684049291 1.0660588 1.516196294 1.279980666 0.600151945 1.265493528 1.381023643 1.35399739 1.018993768 0.966670974 1.380694787 0.836317148 0.807019435 1.70162819 0.736032413 2.026505128 0.948483609 1.191976166 0.893229381 1.319734909 0.676168454 0.802572696 0.929269557 1.149477814 0.633222718 0.926975074 1.130708967 0.759259471 0.957657818 1.083725634 1.374152484 0.733787474 1.625565532 1.133792166 0.679746226 2.019564618 0.996092974 1.316377619 2.217071146 2.427152205 0.875661894 1.103648564 1.531003558 1.371842432 0.92150863 1.067124536 1.428428243 1.283786956 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor Ion m/z rtimes (min) retention index KEGG ID Lipidmaps ID PubChem ID Resolvin E1 (RVE1) 349.2 5.68 1 LMFA03140003 10473088 8-iso-15R-PGF2a 353.2 7.74 2 LMFA03110030 35022907 TXB2 369.2 7.876 3 C05963 LMFA03030002 5283137 8-iso-PGF2a 353.2 7.895 4 C13809 LMFA03110001 5282263 11B-PGF2a 353.2 8.103 5 LMFA03010011 5283032 PGE2 351.2 8.694 6 C00584 LMFA03010003 5280360 Resolvin D3 (RVD3) 375.2 8.734 7 LMFA04030012 53477497 15R-PGF2a 353.2 8.784 8 LMFA03010041 5283046 PGF2a 353.2 8.784 9 C00639 LMFA03010002 5280363 Prostaglandin D2 351.2 8.916 10 C00696 LMFA03010004 448457 Resolvin D2 (RVD2) 375.2 9.03 11 LMFA04030001 11383310 Lipoxin B4 (LXB4) 351.2 9.101 12 C06315 LMFA03040002 5280915 6-a-Prostaglandin (PGI2 analog) 353.2 9.67 13 LMFA03010128 35024150 Resolvin D1 (RVD1) 375.2 9.79 14 LMFA04030011 44251266 17R-Resolvin D1 (17R-RVD1) 375.2 9.89 15 LMFA04000012 11046191 15R-Lipoxin A4 (15R-LXA4) 351.2 10.074 16 LMFA03040010 9841438 Lipoxin A4 (LXA4) 351.2 10.074 17 C06314 LMFA03040001 5280914 LTD4_NEG 495.3 10.851 18 C05951 LMFA03020006 5280878 7S Maresin-1 359.2 12.235 19 10(S),17(S)-DiHDoHE (Protectin DX) 359.2 12.648 20 LMFA04040003 11667655 7R Maresin-1 359.2 12.675 21 LMFA04050001 102518309 LTE4_NEG 438.2 12.7 22 C05952 LMFA03020002 5280879 Resolvin D5 (RVD5) 359.2 12.71 23 LMFA04030003 16061139 LTB4 335.2 13.199 24 C02165 LMFA03020001 5280492 18-HEPE 317.2 15.34 25 LMFA03070033 16061132 12-HEPE 317.2 16.199 26 LMFA03070031 10041593 13-HODE 295.2 16.78 27 C14762 LMFA02000228 6443013 13-OxoODE 293.2 16.826 28 LMFA02000252 5283012 9-HODE 295.2 16.971 29 LMFA02000151 5282944 15S-HETE 319.2 17.143 30 C04742 LMFA03060001 5280724 17(S)-HDHA 343.2 17.167 31 LMFA04030005 16126783 9-OxoODE 293.2 17.183 32 C14766 LMFA02000274 9839084 14(S)-HDHA 343.2 17.474 33 LMFA04000058 52921998 12S-HETE 319.2 17.748 34 C14777 LMFA03060007 5283155 8S-HETE 319.2 17.861 35 C14776 LMFA03060006 5283154 5S-HETE 319.2 18.426 36 C04742 LMFA03060001 5280724 14(15)-EET 319.2 18.435 37 C14771 LMFA03080005 5283205 11(12)-EET 319.2 18.977 38 C14770 LMFA03080004 5283204 Carbocyclic Thromboxane A2 (TXA2 analog) 347.3 19.111 39 C02198 LMFA03030001 5280497 8(9)-EET 319.2 19.19 40 C14769 LMFA03080003 5283203 METABOLITES_END #END