#METABOLOMICS WORKBENCH Andre_Gollowitzer_20240705_020920 DATATRACK_ID:4981 STUDY_ID:ST003336 ANALYSIS_ID:AN005468 PROJECT_ID:PR002065 VERSION 1 CREATED_ON July 22, 2024, 5:48 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 Differentiation between cytotoxic stress-induced PUFA biosynthesis and PUFA ST:STUDY_TITLE incorporation into phospholipids by metabolic flux studies in fibroblasts ST:STUDY_SUMMARY Metabolic flux studies addressing the incorporation of i) deuterium labeled ST:STUDY_SUMMARY polyunsaturated fatty acids (20:4, 22:4, 22:5, 22:6) having one or two ST:STUDY_SUMMARY acetate-d3 incorporated or ii) one arachidonic acid-d8 or its elongation product ST:STUDY_SUMMARY adrenic acid-d8 into cellular phosphatidylcholines of NIH-3T3 fibroblasts that ST:STUDY_SUMMARY were treated with TOFA, VAL or a combination of both 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 - 200705_PUFA_PC_dPUFA_dAA_n_1_DMSO_1 Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAA_n_1; concentration A=-; concentration B=-; concentration C=- SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAA_n_1_DMSO_dAA_2 Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAA_n_1; concentration A=-; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAA_n_1_TOFA_dAA_4 Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAA_n_1; concentration A=5 µM; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAA_n_1_VAL_dAA_6 Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAA_n_1; concentration A=10 µM; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAA_n_1_TOFA_VAL_dAA_8 Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAA_n_1; concentration A=5 µM; concentration B=10 µM; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n2_DMSO Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=- SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n2_DMSO_dAa Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n2_TOFA_dAa Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=5 µM; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n2_VAL_dAa Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=10 µM; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n2_TOFA_VAL_dAa Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=5 µM; concentration B=10 µM; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n3_DMSO Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=- SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n3_DMSO_dAa Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n3_TOFA_dAa Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=5 µM; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n3_VAL_dAa Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=10 µM; concentration B=-; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAa_n3_TOFA_VAL_dAa Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAA RAW_FILE_NAME(Local_data_file)=200709_PUFA_PC_dPUFA_dAa_n2_n3_dil_1_2; concentration A=5 µM; concentration B=10 µM; concentration C=1 µM SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAC_n_1_DMSO_1 Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAC_n_1; concentration A=-; concentration B=-; concentration C=- SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAC_n_1_DMSO_dAc_2 Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAC_n_1; concentration A=-; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAC_n_1_TOFA_dAc_4 Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAC_n_1; concentration A=5 µM; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAC_n_1_VAL_dAc_6 Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAC_n_1; concentration A=10 µM; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200705_PUFA_PC_dPUFA_dAC_n_1_TOFA_VAL_dAc_8 Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200705_PUFA_PC_dPUFA_dAC_n_1; concentration A=5 µM; concentration B=10 µM; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n2_DMSO Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=- SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n2_DMSO_dAc Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n2_TOFA_dAc Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=5 µM; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n2_VAL_dAc Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=10 µM; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n2_TOFA_VAL_dAc Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=5 µM; concentration B=10 µM; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n3_DMSO Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=- SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n3_DMSO_dAc Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=-; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n3_TOFA_dAc Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=5 µM; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n3_VAL_dAc Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=10 µM; concentration B=-; concentration C=30 µM SUBJECT_SAMPLE_FACTORS - 200709_PUFA_PC_dPUFA_dAc_n3_TOFA_VAL_dAc Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAc RAW_FILE_NAME(Local_data_file)=200716_PUFA_PC_dPUFA_dAc_n2_n3_dil_1_2; concentration A=5 µM; concentration B=10 µM; concentration C=30 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 For metabolic flux studies, NIH-3T3 cells were incubated with acetate-d3 (30 TR:TREATMENT_SUMMARY µM) or arachidonic acid-d8 (1 µM) and treated with vehicle (DMSO), TOFA (5 TR:TREATMENT_SUMMARY µM), VAL (10 µM), or both VAL and TOFA. #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 (deuterated) phospholipids was carried out on an CH:CHROMATOGRAPHY_SUMMARY Acquity BEH C8 column (1.7 μm, 2.1×100 mm, Waters, Milford, MA) using an CH:CHROMATOGRAPHY_SUMMARY ExionLC AD UHPLC system (Sciex). CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Sciex ExionLC AD CH:COLUMN_NAME Waters ACQUITY UPLC BEH C8 (100 x 2.1mm,1.7um) CH:SOLVENT_A 5% Water/95% Acetonitrile; 2 mM ammonium acetate CH:SOLVENT_B 90% Water/10% Acetonitrile; 2 mM ammonium acetate CH:FLOW_GRADIENT The gradient was ramped from 75 to 85% A over 5 min and further increased to CH:FLOW_GRADIENT 100% A 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 6500+ 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 and 1.7 (Sciex). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol / 10^6 cells MS_METABOLITE_DATA_START Samples 200705_PUFA_PC_dPUFA_dAA_n_1_DMSO_1 200705_PUFA_PC_dPUFA_dAA_n_1_DMSO_dAA_2 200705_PUFA_PC_dPUFA_dAA_n_1_TOFA_dAA_4 200705_PUFA_PC_dPUFA_dAA_n_1_VAL_dAA_6 200705_PUFA_PC_dPUFA_dAA_n_1_TOFA_VAL_dAA_8 200709_PUFA_PC_dPUFA_dAa_n2_DMSO 200709_PUFA_PC_dPUFA_dAa_n2_DMSO_dAa 200709_PUFA_PC_dPUFA_dAa_n2_TOFA_dAa 200709_PUFA_PC_dPUFA_dAa_n2_VAL_dAa 200709_PUFA_PC_dPUFA_dAa_n2_TOFA_VAL_dAa 200709_PUFA_PC_dPUFA_dAa_n3_DMSO 200709_PUFA_PC_dPUFA_dAa_n3_DMSO_dAa 200709_PUFA_PC_dPUFA_dAa_n3_TOFA_dAa 200709_PUFA_PC_dPUFA_dAa_n3_VAL_dAa 200709_PUFA_PC_dPUFA_dAa_n3_TOFA_VAL_dAa 200705_PUFA_PC_dPUFA_dAC_n_1_DMSO_1 200705_PUFA_PC_dPUFA_dAC_n_1_DMSO_dAc_2 200705_PUFA_PC_dPUFA_dAC_n_1_TOFA_dAc_4 200705_PUFA_PC_dPUFA_dAC_n_1_VAL_dAc_6 200705_PUFA_PC_dPUFA_dAC_n_1_TOFA_VAL_dAc_8 200709_PUFA_PC_dPUFA_dAc_n2_DMSO 200709_PUFA_PC_dPUFA_dAc_n2_DMSO_dAc 200709_PUFA_PC_dPUFA_dAc_n2_TOFA_dAc 200709_PUFA_PC_dPUFA_dAc_n2_VAL_dAc 200709_PUFA_PC_dPUFA_dAc_n2_TOFA_VAL_dAc 200709_PUFA_PC_dPUFA_dAc_n3_DMSO 200709_PUFA_PC_dPUFA_dAc_n3_DMSO_dAc 200709_PUFA_PC_dPUFA_dAc_n3_TOFA_dAc 200709_PUFA_PC_dPUFA_dAc_n3_VAL_dAc 200709_PUFA_PC_dPUFA_dAc_n3_TOFA_VAL_dAc Factors Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAA Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAA Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAA Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAA Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAc Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAc Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:- Sample source:cultured cells | treatment A:vehicle (DMSO) | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:TOFA | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:VAL | treatment B:- | treatment C:dAc Sample source:cultured cells | treatment A:TOFA | treatment B:VAL | treatment C:dAc PC(14:0_16:0) 0.06461 0.06711 0.07100 0.19679 0.15427 0.12162 0.10893 0.10568 0.30183 0.17351 0.08918 0.10794 0.09306 0.22486 0.15305 PC(16:0/16:0) 0.09808 0.10383 0.07173 0.28800 0.35706 0.22280 0.18485 0.10374 0.47953 0.43459 0.16514 0.19971 0.09798 0.36304 0.41561 PC(16:0_16:1) 0.21185 0.22356 0.09500 0.29903 0.35853 0.39182 0.31362 0.09672 0.47410 0.45619 0.29563 0.31878 0.09600 0.37709 0.38125 PC(16:1/16:1) 0.08474 0.08162 0.01665 0.06244 0.06042 0.12981 0.10619 0.02764 0.10482 0.08181 0.09788 0.10226 0.02539 0.08500 0.06829 PC(16:0_18:1) 0.12816 0.12651 0.08658 0.22423 0.29705 0.26949 0.22145 0.12233 0.50923 0.48755 0.19499 0.22911 0.11916 0.41534 0.43717 f PC(16:1_18:1) 0.14532 0.14760 0.04601 0.18577 0.21852 0.24803 0.18542 0.06469 0.27036 0.24626 0.19300 0.19880 0.06367 0.23157 0.20490 PC(18:0_18:1) 0.13006 0.12537 0.08385 0.22420 0.24987 0.24049 0.20463 0.10500 0.50345 0.42783 0.18679 0.21648 0.10213 0.39750 0.35199 PC(18:1/18:1) 0.18240 0.17480 0.08534 0.16488 0.23279 0.34410 0.28609 0.16749 0.37954 0.37510 0.25834 0.30075 0.15644 0.32208 0.31135 PC(18:1_18:2) 0.02521 0.02426 0.01623 0.03463 0.04914 0.04497 0.03328 0.03363 0.05980 0.08065 0.03353 0.03534 0.03229 0.05181 0.06499 PC(16:0_20:4) 0.00551 0.00705 0.01717 0.03770 0.09956 0.02357 0.01851 0.03299 0.06573 0.15206 0.01490 0.02029 0.02833 0.05443 0.13372 PC(16:0_20:4-d8) 0.00000 0.00084 0.00289 0.00729 0.02500 0.00000 0.00211 0.00522 0.01345 0.03006 0.00001 0.00238 0.00520 0.01138 0.02980 PC(16:1_20:4) 0.00292 0.00361 0.00329 0.00883 0.01914 0.00957 0.00869 0.01211 0.01421 0.02876 0.00614 0.00808 0.00948 0.01230 0.02439 PC(16:1_20:4-d8) 0.00000 0.00034 0.00051 0.00185 0.00473 0.00000 0.00081 0.00180 0.00270 0.00507 0.00000 0.00082 0.00153 0.00224 0.00504 PC(18:0_20:4) 0.00227 0.00277 0.00698 0.01902 0.04585 0.01188 0.01050 0.01908 0.04386 0.09187 0.00745 0.01032 0.01523 0.03303 0.08184 PC(18:0_20:4-d8) 0.00000 0.00023 0.00085 0.00357 0.01075 0.00002 0.00093 0.00225 0.00670 0.01403 0.00001 0.00095 0.00207 0.00528 0.01515 PC(18:1_20:4) 0.00644 0.00832 0.01096 0.03397 0.07714 0.02477 0.01827 0.03427 0.04427 0.09868 0.01545 0.01975 0.02909 0.04015 0.08511 PC(18:1_20:4-d8) 0.00000 0.00070 0.00170 0.00643 0.01757 0.00000 0.00188 0.00493 0.00835 0.01768 0.00001 0.00207 0.00458 0.00664 0.01822 PC(16:0_22:4) 0.00039 0.00054 0.00088 0.00231 0.00427 0.00222 0.00209 0.00273 0.00848 0.01301 0.00142 0.00213 0.00237 0.00602 0.01092 PC(16:0_22:4-d8) 0.00000 0.00005 0.00002 0.00014 0.00001 0.00000 0.00026 0.00008 0.00026 0.00001 0.00000 0.00024 0.00005 0.00017 0.00002 PC(18:0_22:4) 0.00094 0.00121 0.00139 0.00676 0.01103 0.00538 0.00503 0.00387 0.02331 0.03816 0.00353 0.00489 0.00334 0.01864 0.02650 PC(18:0_22:4-d8) 0.00000 0.00015 0.00002 0.00034 0.00005 0.00000 0.00058 0.00009 0.00055 0.00007 0.00000 0.00046 0.00004 0.00035 0.00001 PC(18:1_22:4) 0.00040 0.00056 0.00061 0.00177 0.00291 0.00238 0.00227 0.00299 0.00615 0.00903 0.00150 0.00225 0.00223 0.00480 0.00746 PC(18:1_22:4-d8) 0.00000 0.00005 0.00001 0.00004 0.00001 0.00000 0.00021 0.00005 0.00011 0.00000 0.00000 0.00024 0.00004 0.00012 0.00002 PC(16:0_22:5) 0.00222 0.00288 0.00529 0.01264 0.02971 0.00733 0.00550 0.00817 0.02593 0.04645 0.00467 0.00565 0.00734 0.01892 0.03290 PC(18:0_22:5) 0.00068 0.00085 0.00152 0.00633 0.01223 0.00279 0.00238 0.00362 0.01479 0.02429 0.00187 0.00247 0.00278 0.01121 0.01992 PC(18:1_22:5) 0.00154 0.00173 0.00222 0.00533 0.01047 0.00473 0.00344 0.00560 0.00948 0.01588 0.00316 0.00369 0.00467 0.00808 0.01210 PC(16:0_22:6) 0.00233 0.00324 0.00529 0.00715 0.01528 0.00784 0.00611 0.00791 0.01458 0.02182 0.00509 0.00628 0.00634 0.01018 0.01749 PC(16:1_22:6) 0.00076 0.00083 0.00080 0.00150 0.00239 0.00197 0.00156 0.00212 0.00284 0.00378 0.00118 0.00162 0.00163 0.00231 0.00284 PC(18:0_22:6) 0.00040 0.00049 0.00119 0.00223 0.00410 0.00158 0.00139 0.00219 0.00457 0.00741 0.00094 0.00147 0.00189 0.00356 0.00534 PC(18:1_22:6) 0.00146 0.00200 0.00297 0.00431 0.00853 0.00538 0.00374 0.00644 0.00796 0.01084 0.00335 0.00398 0.00537 0.00660 0.00881 PC(16:0_20:4-d1) 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00067 0.00096 PC(16:1_20:4-d1) 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 PC(18:0_20:4-d1) 0.00000 0.00002 0.00011 0.00000 0.00010 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00000 0.00189 PC(18:1_20:4-d1) 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 PC(16:0_22:4-d1) 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 PC(16:0_22:4-d2) 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 PC(18:0_22:4-d1) 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 PC(18:0_22:4-d2) 0.00000 0.00001 0.00003 0.00003 0.00018 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 0.00019 PC(18:1_22:4-d1) 0.00000 0.00000 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 PC(18:1_22:4-d2) 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 PC(16:0_22:5-d1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 PC(16:0_22:5-d2) 0.00000 0.00000 0.00002 0.00014 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00014 0.00006 PC(18:0_22:5-d1) 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 PC(18:0_22:5-d2) 0.00000 0.00003 0.00007 0.00010 0.00027 0.00000 0.00006 0.00006 0.00020 0.00035 0.00000 0.00011 0.00019 0.00016 0.00072 PC(18:1_22:5-d1) 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 PC(18:1_22:5-d2) 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00004 PC(16:0_22:6-d1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 PC(16:0_22:6-d2) 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00013 0.00000 0.00000 0.00000 0.00000 0.00011 PC(18:0_22:6-d1) 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00035 0.00000 0.00000 0.00000 0.00006 0.00000 PC(18:0_22:6-d2) 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 0.00003 0.00006 0.00004 0.00000 0.00002 0.00000 0.00004 0.00008 PC(18:1_22:6-d1) 0.00000 0.00000 0.00000 0.00009 0.00002 0.00000 0.00002 0.00000 0.00018 0.00044 0.00000 0.00006 0.00000 0.00000 0.00000 PC(18:1_22:6-d2) 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00012 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Exact mass Formula Super class Main class Sub class PC(14:0_16:0) PC 14:0_16:0 705.5309 C38H76NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0/16:0) PC 16:0/16:0 733.5622 C40H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_16:1) PC 16:0_16:1 731.5465 C40H78NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:1/16:1) PC 16:1/16:1 729.5309 C40H76NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_18:1) PC 16:0_18:1 759.5778 C42H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:1_18:1) PC 16:1_18:1 757.5622 C42H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_18:1) PC 18:0_18:1 787.6091 C44H86NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1/18:1) PC 18:1/18:1 785.5935 C44H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_18:2) PC 18:1_18:2 783.5778 C44H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_20:4) PC 16:0_20:4 781.5622 C44H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_20:4-d8) - Glycerophospholipids Glycerophosphocholines PC PC(16:1_20:4) PC 16:1_20:4 779.5465 C44H78NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:1_20:4-d8) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_20:4) PC 18:0_20:4 809.5935 C46H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_20:4-d8) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_20:4) PC 18:1_20:4 807.5778 C46H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_20:4-d8) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:4) PC 16:0_22:4 809.5935 C46H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:4-d8) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:4) PC 18:0_22:4 837.6248 C48H88NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:4-d8) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:4) PC 18:1_22:4 835.6091 C48H86NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:4-d8) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:5) PC 16:0_22:5 807.5778 C46H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:5) PC 18:0_22:5 835.6091 C48H86NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:5) PC 18:1_22:5 833.5935 C48H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:6) PC 16:0_22:6 805.5622 C46H80NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:1_22:6) PC 16:1_22:6 803.5465 C46H78NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:6) PC 18:0_22:6 833.5935 C48H84NO8P Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:6) PC 18:1_22:6 831.5778 C48H82NO8P Glycerophospholipids Glycerophosphocholines PC PC(16:0_20:4-d1) - Glycerophospholipids Glycerophosphocholines PC PC(16:1_20:4-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_20:4-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_20:4-d1) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:4-d1) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:4-d2) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:4-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:4-d2) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:4-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:4-d2) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:5-d1) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:5-d2) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:5-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:5-d2) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:5-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:5-d2) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:6-d1) - Glycerophospholipids Glycerophosphocholines PC PC(16:0_22:6-d2) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:6-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:0_22:6-d2) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:6-d1) - Glycerophospholipids Glycerophosphocholines PC PC(18:1_22:6-d2) - Glycerophospholipids Glycerophosphocholines PC METABOLITES_END #END