#METABOLOMICS WORKBENCH Andre_Gollowitzer_20240705_020757 DATATRACK_ID:4980 STUDY_ID:ST003321 ANALYSIS_ID:AN005435 PROJECT_ID:PR002065 VERSION 1 CREATED_ON July 14, 2024, 12:30 pm #PROJECT PR:PROJECT_TITLE Changes in phospholipid fatty acid composition under cytotoxic stress facilitate PR:PROJECT_TITLE peroxidation PR:PROJECT_SUMMARY Programs leading to cell death, such as apoptosis, necroptosis, and ferroptosis, PR:PROJECT_SUMMARY involve an oxidative component linked to lipid metabolism that influences PR:PROJECT_SUMMARY membrane homeostasis. Emerging evidence suggests inter-program cross-talk, PR:PROJECT_SUMMARY emphasizing the need for overarching regulatory mechanisms. We show that under PR:PROJECT_SUMMARY specific cytotoxic stress conditions, exogenous or released polyunsaturated PR:PROJECT_SUMMARY fatty acids (PUFAs) are channeled into overall depleting phospholipids that PR:PROJECT_SUMMARY become vulnerable to peroxidation in the presence of associated redox stress. In PR:PROJECT_SUMMARY fibroblasts, this reprogramming results from reduced growth factor receptor PR:PROJECT_SUMMARY tyrosine kinase (RTK) and phosphatidylinositol-3-kinase (PI3K)/Akt signaling, PR:PROJECT_SUMMARY which reduces de novo fatty acid biosynthesis by mechanisms that differ PR:PROJECT_SUMMARY depending on the specific cytotoxic stressors. We conclude that alterations in PR:PROJECT_SUMMARY PUFA metabolism during cytotoxic stress render cells prone to oxidative PR:PROJECT_SUMMARY modifications in phospholipids. PR:INSTITUTE University of Innsbruck PR:DEPARTMENT Michael Popp Institute PR:LAST_NAME Koeberle PR:FIRST_NAME Andreas PR:ADDRESS Mitterweg 24, Innsbruck, Tyrol, 6020, Austria PR:EMAIL andreas.koeberle@uibk.ac.at PR:PHONE +43 512 507 57903 PR:FUNDING_SOURCE Austrian Science Fund (FWF) (P 36299). German Research Council (GRK 1715 and KO PR:FUNDING_SOURCE 4589/4-1), the Phospholipid Research Center Heidelberg (AKO-2015-037/1-1, PR:FUNDING_SOURCE AKO-2019-070/2-1, AKO-2O22-100/2-2), the University of Jena (DRM/2013-05 and PR:FUNDING_SOURCE 2.7-05). PR:CONTRIBUTORS André Gollowitzer, Helmut Pein, Konstantin Loeser, Maria Thuermer, and Andreas PR:CONTRIBUTORS Koeberle #STUDY ST:STUDY_TITLE Effect of ACC inhibition on the proportion of PUFAs in phosphatidylcholines in ST:STUDY_TITLE stressed fibroblasts ST:STUDY_SUMMARY Consequences of acetyl-CoA carboxylase inhibition by 5-(tetradecyloxy)-2-furoic ST:STUDY_SUMMARY acid (TOFA) on the phosphatidylcholine fatty acid composition of NIH-3T3 ST:STUDY_SUMMARY fibroblasts treated with cytotoxic stressors (staurosporine, cycloheximide, ST:STUDY_SUMMARY etoposide, thapsigargin, valinomycin, myrtucommulone), exposed to tumor necrosis ST:STUDY_SUMMARY factor α, or deprived of serum for 48 h. ST:INSTITUTE University of Innsbruck ST:DEPARTMENT Michael Popp Institute ST:LAST_NAME Koeberle ST:FIRST_NAME Andreas ST:ADDRESS Mitterweg 24, Innsbruck, Tyrol, 6020, Austria ST:EMAIL andreas.koeberle@uibk.ac.at ST:PHONE +43 512 507 57903 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#4 - 2 Sample source:cultured cells | treatment:DMSO | treatment:- RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=- SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#6 - 4 Sample source:cultured cells | treatment:DMSO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#8 - 6 Sample source:cultured cells | treatment:STS | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=0.3 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#9 - 7 Sample source:cultured cells | treatment:CHX | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=20 µg/ml; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#10 - 8 Sample source:cultured cells | treatment:ETO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#11 - 9 Sample source:cultured cells | treatment:TPG | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=2 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#12 - 10 Sample source:cultured cells | treatment:VAL | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#13 - 11 Sample source:cultured cells | treatment:Serum | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#14 - 12 Sample source:cultured cells | treatment:MCA | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#16 - 14 Sample source:cultured cells | treatment:DMSO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#18 - AP13_PC_1 Sample source:cultured cells | treatment:DMSO | treatment:- RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=- SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#19 - 2 Sample source:cultured cells | treatment:DMSO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#21 - 4 Sample source:cultured cells | treatment:STS | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=0.3 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#22 - 5 Sample source:cultured cells | treatment:CHX | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=20 µg/ml; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#23 - 6 Sample source:cultured cells | treatment:ETO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#24 - 7 Sample source:cultured cells | treatment:TPG | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=2 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#25 - 8 Sample source:cultured cells | treatment:VAL | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#26 - 9 Sample source:cultured cells | treatment:Serum | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#27 - 10 Sample source:cultured cells | treatment:MCA | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#31 - 2 Sample source:cultured cells | treatment:DMSO | treatment:- RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=- SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#32 - 3 Sample source:cultured cells | treatment:DMSO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#34 - 5 Sample source:cultured cells | treatment:STS | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=0.3 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#35 - 6 Sample source:cultured cells | treatment:CHX | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=20 µg/ml; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#36 - 7 Sample source:cultured cells | treatment:ETO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#37 - 8 Sample source:cultured cells | treatment:TPG | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=2 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#38 - 9 Sample source:cultured cells | treatment:DMSO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#39 - 10 Sample source:cultured cells | treatment:VAL | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#40 - 11 Sample source:cultured cells | treatment:Serum | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#41 - 12 Sample source:cultured cells | treatment:MCA | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=10 µM; concentration=5 µM SUBJECT_SAMPLE_FACTORS - HP_150508_AP12_13_14_15_PC_#43 - 14 Sample source:cultured cells | treatment:DMSO | treatment:TOFA RAW_FILE_NAME(Local_data_file)=HP_150508_AP12_13_14_15_PC; concentration=-; concentration=5 µM #COLLECTION CO:COLLECTION_SUMMARY Cultured cells were washed, trypsinized, counted and flash-frozen in liquid N2 CO:COLLECTION_SUMMARY and stored at -80°C. CO:SAMPLE_TYPE Fibroblasts CO:COLLECTION_METHOD Trypsinization of cultured cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mouse NIH-3T3 fibroblasts were cultivated in DMEM high glucose medium containing TR:TREATMENT_SUMMARY heat-inactivated fetal calf serum (FCS, 10%). After cultivation for 24 h, cells TR:TREATMENT_SUMMARY were treated with vehicle (DMSO), or TOFA (5 µM) with either STS (0.3 µM), CHX TR:TREATMENT_SUMMARY (20 µg/ml), ETO (10 µM), TPG (2 µM), VAL (10 µM), MC (10 µM), or serum TR:TREATMENT_SUMMARY depletion at 37°C and 5% CO2. Serum depletion of NIH-3T3 fibroblasts was TR:TREATMENT_SUMMARY achieved by cultivation of cells in serum-free DMEM. TR:TREATMENT_VEHICLE DMSO TR:CELL_MEDIA DMEM + 10% FCS TR:CELL_ENVIR_COND 37°C, 5% CO2 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Phospholipids were extracted from cell pellets by successive addition of PBS pH SP:SAMPLEPREP_SUMMARY 7.4, methanol, chloroform, and saline to a final ratio of 14:34:35:17. SP:SAMPLEPREP_SUMMARY Evaporation of the organic layer yielded a lipid film that was dissolved in SP:SAMPLEPREP_SUMMARY methanol, diluted, and subjected to UPLC-MS/MS. SP:EXTRACT_STORAGE -20℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation of phospholipids was carried out on an Acquity BEH C8 CH:CHROMATOGRAPHY_SUMMARY column (1.7 μm, 2.1×100 mm, Waters, Milford, MA) using an Acquity CH:CHROMATOGRAPHY_SUMMARY Ultraperformance LC system (Waters). CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity H-Class CH:COLUMN_NAME Waters ACQUITY UPLC BEH C8 (100 x 2.1mm,1.7um) CH:SOLVENT_A 90% Water/10% Acetonitrile; 10 mM ammonium acetate CH:SOLVENT_B 5% Water/95% Acetonitrile; 10 mM ammonium acetate CH:FLOW_GRADIENT The gradient was ramped from 70 to 80% B over 5 min and further increased to CH:FLOW_GRADIENT 100% B within 2 min, followed by isocratic elution for another 2 min. CH:FLOW_RATE 0.75 mL/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Targeted MRM with pre-optimized settings and subsequent automated integration of MS:MS_COMMENTS selected signals using Analyst 1.6 (Sciex). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative units MS_METABOLITE_DATA_START Samples HP_150508_AP12_13_14_15_PC_#4 - 2 HP_150508_AP12_13_14_15_PC_#6 - 4 HP_150508_AP12_13_14_15_PC_#8 - 6 HP_150508_AP12_13_14_15_PC_#9 - 7 HP_150508_AP12_13_14_15_PC_#10 - 8 HP_150508_AP12_13_14_15_PC_#11 - 9 HP_150508_AP12_13_14_15_PC_#12 - 10 HP_150508_AP12_13_14_15_PC_#13 - 11 HP_150508_AP12_13_14_15_PC_#14 - 12 HP_150508_AP12_13_14_15_PC_#16 - 14 HP_150508_AP12_13_14_15_PC_#18 - AP13_PC_1 HP_150508_AP12_13_14_15_PC_#19 - 2 HP_150508_AP12_13_14_15_PC_#21 - 4 HP_150508_AP12_13_14_15_PC_#22 - 5 HP_150508_AP12_13_14_15_PC_#23 - 6 HP_150508_AP12_13_14_15_PC_#24 - 7 HP_150508_AP12_13_14_15_PC_#25 - 8 HP_150508_AP12_13_14_15_PC_#26 - 9 HP_150508_AP12_13_14_15_PC_#27 - 10 HP_150508_AP12_13_14_15_PC_#31 - 2 HP_150508_AP12_13_14_15_PC_#32 - 3 HP_150508_AP12_13_14_15_PC_#34 - 5 HP_150508_AP12_13_14_15_PC_#35 - 6 HP_150508_AP12_13_14_15_PC_#36 - 7 HP_150508_AP12_13_14_15_PC_#37 - 8 HP_150508_AP12_13_14_15_PC_#38 - 9 HP_150508_AP12_13_14_15_PC_#39 - 10 HP_150508_AP12_13_14_15_PC_#40 - 11 HP_150508_AP12_13_14_15_PC_#41 - 12 HP_150508_AP12_13_14_15_PC_#43 - 14 Factors Sample source:cultured cells | treatment:DMSO | treatment:- Sample source:cultured cells | treatment:DMSO | treatment:TOFA Sample source:cultured cells | treatment:STS | treatment:TOFA Sample source:cultured cells | treatment:CHX | treatment:TOFA Sample source:cultured cells | treatment:ETO | treatment:TOFA Sample source:cultured cells | treatment:TPG | treatment:TOFA Sample source:cultured cells | treatment:VAL | treatment:TOFA Sample source:cultured cells | treatment:Serum | treatment:TOFA Sample source:cultured cells | treatment:MCA | treatment:TOFA Sample source:cultured cells | treatment:DMSO | treatment:TOFA Sample source:cultured cells | treatment:DMSO | treatment:- Sample source:cultured cells | treatment:DMSO | treatment:TOFA Sample source:cultured cells | treatment:STS | treatment:TOFA Sample source:cultured cells | treatment:CHX | treatment:TOFA Sample source:cultured cells | treatment:ETO | treatment:TOFA Sample source:cultured cells | treatment:TPG | treatment:TOFA Sample source:cultured cells | treatment:VAL | treatment:TOFA Sample source:cultured cells | treatment:Serum | treatment:TOFA Sample source:cultured cells | treatment:MCA | treatment:TOFA Sample source:cultured cells | treatment:DMSO | treatment:- Sample source:cultured cells | treatment:DMSO | treatment:TOFA Sample source:cultured cells | treatment:STS | treatment:TOFA Sample source:cultured cells | treatment:CHX | treatment:TOFA Sample source:cultured cells | treatment:ETO | treatment:TOFA Sample source:cultured cells | treatment:TPG | treatment:TOFA Sample source:cultured cells | treatment:DMSO | treatment:TOFA Sample source:cultured cells | treatment:VAL | treatment:TOFA Sample source:cultured cells | treatment:Serum | treatment:TOFA Sample source:cultured cells | treatment:MCA | treatment:TOFA Sample source:cultured cells | treatment:DMSO | treatment:TOFA PC(16:0/16:0) 17.52475838 12.5971747 17.77468367 16.77995993 12.95904985 18.78021569 22.89911992 9.265391887 17.24107905 13.16340295 18.44297526 14.41743214 17.15417604 22.68505581 14.48125622 18.38797434 23.14252762 11.20779564 26.03769104 21.33701583 13.86611363 15.56925666 18.78364787 13.8497597 19.25512169 13.18466841 19.58966384 13.29812496 19.35045993 14.613727 PC(16:0_16:1) 6.860756473 5.78391679 3.925242643 4.828519083 5.989663933 3.811825958 4.240577762 4.284574283 4.336392609 6.465416996 8.479079727 6.207265695 3.788534395 4.652080285 6.485084306 3.633908537 4.495720529 5.586601841 5.569408399 6.437445165 5.739365294 3.768821237 5.280127788 5.989725136 3.3479626 6.062871143 4.26187343 3.609491062 4.664327283 5.696876625 PC(16:0_18:1) 22.5957523 18.62617271 24.10691472 30.64911049 18.54791842 21.9412421 29.84714348 22.31549106 25.6003901 17.34964417 19.69334646 17.43904966 23.84661243 30.90427893 18.13305126 24.22605691 31.10962729 19.71741826 29.11924188 24.14041937 17.84508537 22.32020344 29.58054783 20.95220057 24.97961733 17.02587102 27.51525302 23.4300297 28.59247065 17.33832016 PC(16:1_18:1) 10.81314879 8.381777721 6.85065933 6.900330462 8.750698609 6.340647081 4.697255368 8.694115316 7.401473329 8.32596865 11.91760054 8.30513157 6.365507029 4.816464748 9.028748442 6.572807244 4.552628384 10.32570062 3.364261926 9.656167747 7.330953989 5.854479592 4.392711353 6.92487985 4.909188683 7.111415639 6.938629023 5.160938974 6.065069532 6.588561662 PC(18:0_18:1) 11.11144255 13.38143461 10.18341252 11.19805489 12.51372167 14.22461882 12.59125397 12.88942763 9.613207711 12.23312712 12.62093434 13.46778092 9.480951557 11.40828169 12.46647274 13.72147978 11.47641738 10.87917201 11.42152788 8.825529662 11.93691521 9.824548565 11.69910667 9.564620375 13.35715649 14.22283128 9.435937313 11.96831247 7.234761513 13.62296584 PC(18:1/18:1) 24.31094142 26.61582048 16.96001066 14.91361745 24.71571363 16.36296021 8.93783313 24.99334998 16.66637641 26.74543002 22.85834857 24.60459977 16.61570415 10.81649762 21.65892234 15.15121428 8.858656064 27.15469006 9.44255028 22.58297296 26.64705315 19.21001116 12.63089392 22.84618481 16.16736344 25.53880653 14.89412609 16.36935859 16.46233159 26.87439625 PC(18:1_18:2) 0.439983296 1.009734626 0.888734183 0.962279335 0.953002291 0.77724061 1.26238738 0.730162867 1.29395169 0.883762035 0.35518357 0.824469922 0.744245082 1.499186297 0.809691109 0.905498521 1.149538667 0.793885525 1.422036764 0.463599882 0.801823093 0.78852522 1.334082707 0.875967708 0.671327216 0.74228645 1.68979543 1.323480056 1.051278719 0.834716271 PC(16:0_20:3 n-6) 0.42879728 0.489672277 0.703581228 0.38011746 0.645725852 0.52249907 0.397961913 0.953317778 0.489368001 0.435834225 0.306340945 0.461012501 0.534625666 0.19561751 0.526362183 0.285946901 0.237116062 0.465261887 0.247089489 0.362885014 0.557056043 0.565323186 0.457019464 0.529131845 0.313979912 0.43083759 0.32150975 0.940367408 0.44621583 0.486711416 PC(16:0_20:3 n-9) 2.252117886 4.774182164 3.503093906 3.270379946 4.631413004 2.900706582 1.852806284 4.14175514 3.378554884 4.930461882 2.297557087 4.670557359 4.365468567 1.989051995 4.646594386 2.938898707 2.029713488 3.614860015 2.038346932 2.180424975 4.702421144 4.15302146 2.174170266 5.137432231 2.445920863 4.858602218 2.856202895 3.090230944 3.061416049 4.173581354 PC(16:0_20:4) 0.887423935 1.896928642 3.740089688 2.088933788 2.427038545 3.086649312 3.881759644 2.731416105 3.692029049 1.962881995 0.629093012 2.287796119 4.365468567 2.663028291 2.896251243 3.058043249 3.642102707 2.490621254 3.788328556 0.92408487 2.266808141 3.933478476 2.958054783 2.912000758 2.775513036 2.232050164 3.289867209 5.857507425 3.56683851 2.340673222 PC(18:0_20:3 n-6) 0.128266317 0.351936632 0.277359126 0.428060202 0.313956362 0.399776869 0.469725537 0.217799193 0.271677609 0.116284478 0.090261171 0.345327716 0.317313794 0.36986504 0.331180033 0.526221728 0.61650176 0.124185143 0.299673751 0.100714868 0.25561879 0.393347848 0.581257765 0.299486257 0.68173539 0.294838254 0.545818878 0.611080504 0.225274011 0.282366928 PC(18:0_20:3 n-9) 0.330360339 0.553883557 0.762830174 0.878379535 0.632366006 0.710301227 0.538227178 0.79800196 0.423190122 0.548862738 0.289148341 0.476552248 0.617319564 0.720003945 0.494881191 0.510335789 0.597532475 0.425481131 0.308155084 0.316161621 0.487122601 0.700708026 1.192096078 0.580032671 0.818776346 0.628088535 0.266180165 0.744061754 0.3667923 0.49909593 PC(18:0_20:4) 0.333343276 1.039144372 1.744140835 1.475951578 1.391650542 1.970992934 1.986547583 1.158620296 1.522091221 1.116330992 0.212172364 0.941018026 2.096194158 2.136998011 1.309609258 2.005599793 2.257344907 1.091376397 1.888510056 0.332255234 1.241921482 2.140544101 2.558717387 1.574374393 2.255104342 1.183505668 1.339873191 3.546166657 1.397854121 1.182721126 PC(18:1_20:3 n-6) 0.272193056 0.489672277 0.648035342 0.476002945 0.598966393 0.609892153 0.561061058 0.719451432 0.940422494 0.595376529 0.236007565 0.757994337 0.769245562 0.435618825 0.778210117 0.514307274 0.474232123 0.610548127 0.381659966 0.236731854 0.636635478 0.673265153 0.563509436 0.767063614 0.541225042 0.684149329 0.779100371 0.791555057 0.722032087 0.726970995 PC(18:1_20:3 n-9) 0.309479776 0.398011901 0.648035342 0.304778864 0.598966393 0.539233916 0.285097305 1.003304478 0.484143432 0.623284804 0.25749832 0.381587126 0.630781361 0.190685976 0.448289323 0.321690264 0.20107442 0.518879428 0.096969903 0.355097782 0.432863895 0.667776578 0.507306395 0.562276569 0.390306521 0.441219218 0.382820912 0.601581844 0.492425883 0.546157085 PC(18:1_20:4) 0.572724019 2.034174125 3.999303825 2.123178604 2.162068282 3.068055039 2.514988811 3.231283105 3.779105205 2.325689567 0.507963302 2.002900753 4.596242235 1.824667532 2.543664136 2.89918386 2.143529198 2.888428816 2.06661804 0.731999813 2.351210572 5.433688871 2.322073005 3.2552854 2.740819123 2.335866451 2.751525302 4.939303558 3.104737975 1.845292646 PC(16:0_22:5) 0.22372032 0.504867313 0.925764774 0.818451107 0.632366006 1.126812942 1.089502287 0.656968057 1.065812159 0.711661007 0.211000141 0.655259341 1.146175888 0.933703746 0.833616662 1.314561449 1.143847882 0.588063352 1.139325678 0.277225461 0.67039645 1.130646371 0.982074188 0.968299439 1.462348431 0.797309082 1.172389042 1.592608775 1.158139468 0.665048423 PC(16:0_22:6) 0.139452333 0.183810915 0.473991564 0.352721607 0.396342074 0.476013388 0.397961913 0.212443475 0.337855488 0.406530536 0.153561213 0.358277505 0.517317641 0.271234363 0.550287736 0.540121925 0.438190482 0.323434843 0.370351523 0.193123355 0.418394907 0.42810882 0.350529492 0.414309051 0.433673912 0.412150658 0.358894605 0.455935713 0.509754653 0.251405642 PC(18:0_22:5) 0.090979597 0.183810915 0.485100742 0.342448162 0.152970228 0.771662328 0.662182528 0.133714422 0.250779332 0.261407507 0.067207452 0.269355618 0.426931287 0.420824224 0.373994182 0.651323497 0.622192546 0.231766145 0.415585297 0.085659553 0.278528022 0.589107009 0.724723422 0.41075783 0.855204954 0.2823803 0.378334729 0.573085862 0.333578824 0.302182151 PC(18:0_22:6) 0.11186016 0.214200986 0.440664033 0.267109566 0.229344009 0.388620305 0.407747862 0.189235364 0.217690392 0.203265268 0.089088948 0.288348643 0.390392123 0.389591176 0.342513191 0.657280724 0.30161163 0.135081611 0.185458473 0.113693588 0.448538632 0.376882124 0.34609241 0.414309051 0.612347564 0.456791661 0.327491327 0.296674836 0.29747722 0.328189632 PC(18:1_22:5) 0.160332896 0.260276256 0.599895574 0.374980737 0.389662152 0.697285236 0.305647797 0.396323121 0.619982236 0.217684543 0.169581595 0.42561641 0.73847574 0.410961156 0.452067042 0.724795965 0.326271701 0.470450681 0.291192419 0.196238248 0.576348027 0.947693884 0.383068094 0.73155141 0.551633216 0.545035505 0.545818878 0.582584522 0.558852835 0.452034776 PC(18:1_22:6) 0.102165613 0.229396022 0.358456121 0.186634248 0.367395743 0.492748234 0.173211292 0.283853046 0.374427474 0.377691986 0.116050077 0.412666621 0.49231716 0.266302829 0.409252893 0.45274926 0.183622678 0.356297207 0.106016657 0.150553153 0.508826083 0.530562213 0.19818967 0.440351334 0.433673912 0.528424899 0.358894605 0.21751933 0.337911017 0.348004855 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Super class Main class Sub class PC(16:0/16:0) PC(16:0/16:0) PC 16:0/16:0 733.5622 C40H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_16:1) PC(16:0_16:1) PC 16:0_16:1 731.5465 C40H78NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_18:1) PC(16:0_18:1) PC 16:0_18:1 759.5778 C42H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:1_18:1) PC(16:1_18:1) PC 16:1_18:1 757.5622 C42H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_18:1) PC(18:0_18:1) PC 18:0_18:1 787.6091 C44H86NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1/18:1) PC(18:1/18:1) PC 18:1/18:1 785.5935 C44H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_18:2) PC(18:1_18:2) PC 18:1_18:2 783.5778 C44H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_20:3 n-6) PC(16:0_20:3 n-6) PC 16:0_20:3 783.5778 C44H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_20:3 n-9) PC(16:0_20:3 n-9) PC 16:0_20:3 783.5778 C44H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_20:4) PC(16:0_20:4) PC 16:0_20:4 781.5622 C44H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_20:3 n-6) PC(18:0_20:3 n-6) PC 18:0_20:3 811.6091 C46H86NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_20:3 n-9) PC(18:0_20:3 n-9) PC 18:0_20:3 811.6091 C46H86NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_20:4) PC(18:0_20:4) PC 18:0_20:4 809.5935 C46H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_20:3 n-6) PC(18:1_20:3 n-6) PC 18:1_20:3 809.5935 C46H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_20:3 n-9) PC(18:1_20:3 n-9) PC 18:1_20:3 809.5935 C46H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_20:4) PC(18:1_20:4) PC 18:1_20:4 807.5778 C46H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:5) PC(16:0_22:5) PC 16:0_22:5 807.5778 C46H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:6) PC(16:0_22:6) PC 16:0_22:6 805.5622 C46H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:5) PC(18:0_22:5) PC 18:0_22:5 835.6091 C48H86NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:6) PC(18:0_22:6) PC 18:0_22:6 833.5935 C48H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:5) PC(18:1_22:5) PC 18:1_22:5 833.5935 C48H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:6) PC(18:1_22:6) PC 18:1_22:6 831.5778 C48H82NO8P Glycerophospholipids Glycerophosphocholines PC METABOLITES_END #END