#METABOLOMICS WORKBENCH jingang_20250210_195539 DATATRACK_ID:5616 STUDY_ID:ST003734 ANALYSIS_ID:AN006126 PROJECT_ID:PR002320 VERSION 1 CREATED_ON February 12, 2025, 11:34 pm #PROJECT PR:PROJECT_TITLE CFTR Mutations Regulate Lipid Homeostasis and Inflammatory Signaling in PR:PROJECT_TITLE Pancreatic Cancer PR:PROJECT_SUMMARY CFTR mutations have been implicated in pancreatitis and pancreatic cancer. CFTR PR:PROJECT_SUMMARY is known to affect lipid metabolism and immune regulation. In this study, we PR:PROJECT_SUMMARY employed untargeted lipidomics with iterative tandem mass spectrometry (MS/MS) PR:PROJECT_SUMMARY to characterize the differences in PANC-1 cells with different CFTR states PR:PROJECT_SUMMARY (overexpression, empty vector, and mutations). Our study found that three PANC-1 PR:PROJECT_SUMMARY cells carrying CFTR mutations (p.L88X, p.E681V, p.C1355Y) showed a significantly PR:PROJECT_SUMMARY higher ratio of FA 20:4 (omega-6 PUFA) and FA 22:6 (omega-3 PUFA) compared to PR:PROJECT_SUMMARY the CFTR wild-type (CFTR OE) PANC-1 cells. Among the arachidonoyl species, the PR:PROJECT_SUMMARY compounds PC16:0_20:4 and PC18:0_20:4 showed higher normalized intensities in PR:PROJECT_SUMMARY CFTR-mutated PANC-1 cells compared to CFTR OE. The compound PS18:0_20:4 PR:PROJECT_SUMMARY exhibited a difference only between CFTR p.L88X PANC-1 cells and CFTR OE. The PR:PROJECT_SUMMARY compounds PI16:0_20:4 and PI18:0_20:4 showed differences comparing CFTR p.L88X PR:PROJECT_SUMMARY and p.C1355Y cells with CFTR OE. In the docosahexaenoyl species, the compounds PR:PROJECT_SUMMARY PC18:0_22:6 and PI18:0_22:6 displayed higher normalized intensities in PR:PROJECT_SUMMARY CFTR-mutated PANC-1 cells compared to CFTR OE. The compound PC16:0_22:6 PR:PROJECT_SUMMARY exhibited differences comparing CFTR p.L88X and p.C1355Y cells with CFTR OE. PR:INSTITUTE Changhai Hospital PR:LAST_NAME Jin PR:FIRST_NAME Gang PR:ADDRESS 168 Changhai Road PR:EMAIL jingang@smmu.edu.cn PR:PHONE +86 18621670329 #STUDY ST:STUDY_TITLE Altered Omega-6/Omega-3 PUFA Ratios and Phospholipid Profiles in CFTR-Mutant ST:STUDY_TITLE PANC-1 Cells Reveal Novel Links Between CFTR Function and Lipid Metabolism ST:STUDY_SUMMARY CFTR mutations have been implicated in pancreatitis and pancreatic cancer. CFTR ST:STUDY_SUMMARY is known to affect lipid metabolism and immune regulation. In this study, we ST:STUDY_SUMMARY employed untargeted lipidomics with iterative tandem mass spectrometry (MS/MS) ST:STUDY_SUMMARY to characterize the differences in PANC-1 cells with different CFTR states ST:STUDY_SUMMARY (overexpression, empty vector, and mutations). Our study found that three PANC-1 ST:STUDY_SUMMARY cells carrying CFTR mutations (p.L88X, p.E681V, p.C1355Y) showed a significantly ST:STUDY_SUMMARY higher ratio of FA 20:4 (omega-6 PUFA) and FA 22:6 (omega-3 PUFA) compared to ST:STUDY_SUMMARY the CFTR wild-type (CFTR OE) PANC-1 cells. Among the arachidonoyl species, the ST:STUDY_SUMMARY compounds PC16:0_20:4 and PC18:0_20:4 showed higher normalized intensities in ST:STUDY_SUMMARY CFTR-mutated PANC-1 cells compared to CFTR OE. The compound PS18:0_20:4 ST:STUDY_SUMMARY exhibited a difference only between CFTR p.L88X PANC-1 cells and CFTR OE. The ST:STUDY_SUMMARY compounds PI16:0_20:4 and PI18:0_20:4 showed differences comparing CFTR p.L88X ST:STUDY_SUMMARY and p.C1355Y cells with CFTR OE. In the docosahexaenoyl species, the compounds ST:STUDY_SUMMARY PC18:0_22:6 and PI18:0_22:6 displayed higher normalized intensities in ST:STUDY_SUMMARY CFTR-mutated PANC-1 cells compared to CFTR OE. The compound PC16:0_22:6 ST:STUDY_SUMMARY exhibited differences comparing CFTR p.L88X and p.C1355Y cells with CFTR OE. ST:INSTITUTE Changhai Hospital ST:LAST_NAME Jin ST:FIRST_NAME Gang ST:ADDRESS 168 Changhai Road ST:EMAIL jingang@smmu.edu.cn ST:PHONE +86 18621670329 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - NEG_OE_1 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=NEG_OE_1.raw SUBJECT_SAMPLE_FACTORS - NEG_OE_2 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=NEG_OE_2.raw SUBJECT_SAMPLE_FACTORS - NEG_OE_3 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=NEG_OE_3.raw SUBJECT_SAMPLE_FACTORS - NEG_OE_4 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=NEG_OE_4.raw SUBJECT_SAMPLE_FACTORS - NEG_EV_1 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=NEG_EV_1.raw SUBJECT_SAMPLE_FACTORS - NEG_EV_2 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=NEG_EV_2.raw SUBJECT_SAMPLE_FACTORS - NEG_EV_3 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=NEG_EV_3.raw SUBJECT_SAMPLE_FACTORS - NEG_EV_4 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=NEG_EV_4.raw SUBJECT_SAMPLE_FACTORS - NEG_L88X_1 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=NEG_L88X_1.raw SUBJECT_SAMPLE_FACTORS - NEG_L88X_2 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=NEG_L88X_2.raw SUBJECT_SAMPLE_FACTORS - NEG_L88X_3 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=NEG_L88X_3.raw SUBJECT_SAMPLE_FACTORS - NEG_L88X_4 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=NEG_L88X_4.raw SUBJECT_SAMPLE_FACTORS - NEG_E681V_1 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=NEG_E681V_1.raw SUBJECT_SAMPLE_FACTORS - NEG_E681V_2 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=NEG_E681V_2.raw SUBJECT_SAMPLE_FACTORS - NEG_E681V_3 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=NEG_E681V_3.raw SUBJECT_SAMPLE_FACTORS - NEG_E681V_4 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=NEG_E681V_4.raw SUBJECT_SAMPLE_FACTORS - NEG_C1355Y_1 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=NEG_C1355Y_1.raw SUBJECT_SAMPLE_FACTORS - NEG_C1355Y_2 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=NEG_C1355Y_2.raw SUBJECT_SAMPLE_FACTORS - NEG_C1355Y_3 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=NEG_C1355Y_3.raw SUBJECT_SAMPLE_FACTORS - NEG_C1355Y_4 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=NEG_C1355Y_4.raw SUBJECT_SAMPLE_FACTORS - NEG_QC_1 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=NEG_QC_1.raw SUBJECT_SAMPLE_FACTORS - NEG_QC_2 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=NEG_QC_2.raw SUBJECT_SAMPLE_FACTORS - NEG_QC_3 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=NEG_QC_3.raw SUBJECT_SAMPLE_FACTORS - NEG_QC_4 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=NEG_QC_4.raw SUBJECT_SAMPLE_FACTORS - NEG_QC_5 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=NEG_QC_5.raw SUBJECT_SAMPLE_FACTORS - NEG_QC_6 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=NEG_QC_6.raw SUBJECT_SAMPLE_FACTORS - POS_OE_1 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=POS_OE_1.raw SUBJECT_SAMPLE_FACTORS - POS_OE_2 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=POS_OE_2.raw SUBJECT_SAMPLE_FACTORS - POS_OE_3 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=POS_OE_3.raw SUBJECT_SAMPLE_FACTORS - POS_OE_4 Sample source:PANC-1 | CFTR state:OE RAW_FILE_NAME(raw data file names)=POS_OE_4.raw SUBJECT_SAMPLE_FACTORS - POS_EV_1 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=POS_EV_1.raw SUBJECT_SAMPLE_FACTORS - POS_EV_2 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=POS_EV_2.raw SUBJECT_SAMPLE_FACTORS - POS_EV_3 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=POS_EV_3.raw SUBJECT_SAMPLE_FACTORS - POS_EV_4 Sample source:PANC-1 | CFTR state:EV RAW_FILE_NAME(raw data file names)=POS_EV_4.raw SUBJECT_SAMPLE_FACTORS - POS_L88X_1 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=POS_L88X_1.raw SUBJECT_SAMPLE_FACTORS - POS_L88X_2 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=POS_L88X_2.raw SUBJECT_SAMPLE_FACTORS - POS_L88X_3 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=POS_L88X_3.raw SUBJECT_SAMPLE_FACTORS - POS_L88X_4 Sample source:PANC-1 | CFTR state:L88X RAW_FILE_NAME(raw data file names)=POS_L88X_4.raw SUBJECT_SAMPLE_FACTORS - POS_E681V_1 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=POS_E681V_1.raw SUBJECT_SAMPLE_FACTORS - POS_E681V_2 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=POS_E681V_2.raw SUBJECT_SAMPLE_FACTORS - POS_E681V_3 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=POS_E681V_3.raw SUBJECT_SAMPLE_FACTORS - POS_E681V_4 Sample source:PANC-1 | CFTR state:E681V RAW_FILE_NAME(raw data file names)=POS_E681V_4.raw SUBJECT_SAMPLE_FACTORS - POS_C1355Y_1 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=POS_C1355Y_1.raw SUBJECT_SAMPLE_FACTORS - POS_C1355Y_2 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=POS_C1355Y_2.raw SUBJECT_SAMPLE_FACTORS - POS_C1355Y_3 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=POS_C1355Y_3.raw SUBJECT_SAMPLE_FACTORS - POS_C1355Y_4 Sample source:PANC-1 | CFTR state:C1355Y RAW_FILE_NAME(raw data file names)=POS_C1355Y_4.raw SUBJECT_SAMPLE_FACTORS - POS_QC_1 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=POS_QC_1.raw SUBJECT_SAMPLE_FACTORS - POS_QC_2 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=POS_QC_2.raw SUBJECT_SAMPLE_FACTORS - POS_QC_3 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=POS_QC_3.raw SUBJECT_SAMPLE_FACTORS - POS_QC_4 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=POS_QC_4.raw SUBJECT_SAMPLE_FACTORS - POS_QC_5 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=POS_QC_5.raw SUBJECT_SAMPLE_FACTORS - POS_QC_6 Sample source:PANC-1 | CFTR state:QC RAW_FILE_NAME(raw data file names)=POS_QC_6.raw #COLLECTION CO:COLLECTION_SUMMARY The human pancreatic cancer cell line PANC-1 was obtained from the National CO:COLLECTION_SUMMARY Collection of Authenticated Cell Cultures.Cells were cultured in DMEM medium CO:COLLECTION_SUMMARY supplemented with 10% FBS and 1% penicillin/streptomycin at 37°C with 5% CO2. CO:COLLECTION_SUMMARY Cells were grown to 80-90% confluence in 10-cm dishes. For sample collection, CO:COLLECTION_SUMMARY cells were washed twice with ice-cold PBS, harvested by trypsinization, and CO:COLLECTION_SUMMARY collected by centrifugation at 1000g for 5 minutes at 4°C. The cell pellets CO:COLLECTION_SUMMARY were immediately processed for metabolite extraction. CO:SAMPLE_TYPE Pancreas #TREATMENT TR:TREATMENT_SUMMARY We used lentiviral vectors (OBiO Technology, Shanghai, China) to construct TR:TREATMENT_SUMMARY various recombinant vectors for overexpressing CFTR and its mutant variants. The TR:TREATMENT_SUMMARY vectors included CFTR overexpressing vector (CFTR OE), CFTR p.L88X TR:TREATMENT_SUMMARY overexpressing vector (CFTR p.L88X mt), CFTR p.E681V overexpressing vector (CFTR TR:TREATMENT_SUMMARY p.E681V mt),CFTR p.C1355Y overexpressing vector (CFTR p.C1355Y mt), and an empty TR:TREATMENT_SUMMARY plasmid serving as a negative control (EV).To introduce these vectors into TR:TREATMENT_SUMMARY PANC-1 cells, we infected cells at 40%‐50% confluence with lentiviral vectors TR:TREATMENT_SUMMARY at an appropriate multiplicity of infection (MOI). Following infection, stably TR:TREATMENT_SUMMARY transfected cells were selected using puromycin according to standard TR:TREATMENT_SUMMARY protocols.PANC-1 cell line (OE, EV, L88X, E681V, C1355Y) was set up with 4 TR:TREATMENT_SUMMARY technical replicates. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The lipid extractions from PANC-1 cells (CFTR EV, OE, p.L88X, p.E681V, and SP:SAMPLEPREP_SUMMARY p.C1355Y) were dried in a lyophilizer and then the lipids were resuspended in SP:SAMPLEPREP_SUMMARY 100 μL isopropanol and methanal (volume 1:1). Waters ACQUITY UPLC coupled to SP:SAMPLEPREP_SUMMARY Obritrap-LTQ-Elite (Thermo Fisher, USA) was used for lipidomic analyses. A SP:SAMPLEPREP_SUMMARY Waters ACQUITY UPLC BEH C18 column (2.1 mm×100 mm, 1.7 μm) was used for lipid SP:SAMPLEPREP_SUMMARY separation. The mobile phases consisted of 10 mM ammonium formate and 0.1% SP:SAMPLEPREP_SUMMARY formic acid dissolved in 6:4 (v/v) ACN/H2O (phase A) and 9:1 (v/v) SP:SAMPLEPREP_SUMMARY isopropanol/ACN (phase B). The flow rate was set at 0.3 mL/min, the injection SP:SAMPLEPREP_SUMMARY volume was 4 μL, and the column temperature was at 45 °C. The elution SP:SAMPLEPREP_SUMMARY gradient: 0-2 minutes, 70%-57% A; 2-2.1 minutes, 57%-45% A; 2.1-12 minutes, SP:SAMPLEPREP_SUMMARY 45%-35% A; 12-18 minutes, 35%-15% A; 18-20 minutes, 15%-0% A; 20-25 minutes, SP:SAMPLEPREP_SUMMARY 0%-70% A. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1 mm, 1.7 μm) CH:SOLVENT_A 60% acetonitrile/40% Water; 10mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 90% isopropanol/10% acetonitrile; 10mM ammonium formate; 0.1% formic acid CH:FLOW_GRADIENT 0-2 minutes, 70%-57% A; 2-2.1 minutes, 57%-45% A; 2.1-12 minutes, 45%-35% A; CH:FLOW_GRADIENT 12-18 minutes, 35%-15% A; 18-20 minutes, 15%-0% A; 20-25 minutes, 0%-70% A. CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Focus MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Precursor spectra (200–2000 m/z) were collected at 70,000 resolution to hit an MS:MS_COMMENTS AGC target of 3e6. The maximum inject time was set to 100 ms. A top 3 MS:MS_COMMENTS configuration to acquire data was set in DDA mode. Fragment spectra were MS:MS_COMMENTS collected at 17,500 resolution to hit an AGC target of 1e5 with a maximum inject MS:MS_COMMENTS time of 50 ms. A quality control sample (Pool of all samples) was acquired after MS:MS_COMMENTS every 10 samples to evaluate the stability of the LC-MS during the whole MS:MS_COMMENTS acquisition. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples POS_L88X_1 POS_L88X_2 POS_L88X_3 POS_L88X_4 POS_E681V_1 POS_E681V_2 POS_E681V_3 POS_E681V_4 POS_C1355Y_1 POS_C1355Y_2 POS_C1355Y_3 POS_C1355Y_4 POS_EV_1 POS_EV_2 POS_EV_3 POS_EV_4 POS_OE_1 POS_OE_2 POS_OE_3 POS_OE_4 POS_QC_1 POS_QC_2 POS_QC_3 POS_QC_4 POS_QC_5 POS_QC_6 Factors Sample source:PANC-1 | CFTR state:L88X Sample source:PANC-1 | CFTR state:L88X Sample source:PANC-1 | CFTR state:L88X Sample source:PANC-1 | CFTR state:L88X Sample source:PANC-1 | CFTR state:E681V Sample source:PANC-1 | CFTR state:E681V Sample source:PANC-1 | CFTR state:E681V Sample source:PANC-1 | CFTR state:E681V Sample source:PANC-1 | CFTR state:C1355Y Sample source:PANC-1 | CFTR state:C1355Y Sample source:PANC-1 | CFTR state:C1355Y Sample source:PANC-1 | CFTR state:C1355Y Sample source:PANC-1 | CFTR state:EV Sample source:PANC-1 | CFTR state:EV Sample source:PANC-1 | CFTR state:EV Sample source:PANC-1 | CFTR state:EV Sample source:PANC-1 | CFTR state:OE Sample source:PANC-1 | CFTR state:OE Sample source:PANC-1 | CFTR state:OE Sample source:PANC-1 | CFTR state:OE Sample source:PANC-1 | CFTR state:QC Sample source:PANC-1 | CFTR state:QC Sample source:PANC-1 | CFTR state:QC Sample source:PANC-1 | CFTR state:QC Sample source:PANC-1 | CFTR state:QC Sample source:PANC-1 | CFTR state:QC CoQ2 4489115.974 8384578.806 9395302.866 4712280.396 4089753.945 8096765.667 9896557.929 4084017.91 8474490.461 3303084.558 8122789.006 3792317.686 7386021.023 4637772.361 4043001.045 7812737.705 6229431.435 3588864.328 7148140.362 3378678.214 3782200.507 11622878.38 10351858.64 10075806.71 9060640.475 9045654.041 LPC 16:1-SN1 3166125.71 2900907.164 4435822.073 3962282.771 2715826.47 2696709.508 2620445.766 2294108.518 2299803.4 2566101.361 2021121.908 2427217.908 4221746.628 4784419.865 3793155.61 3764214.031 5940916.2 6850666.859 5972210.431 6135859.323 3858574.864 9984782.763 6610345.445 5597876.976 3590880.931 5269376.404 LPE 20:4 752747.9322 1991879.309 895914.012 891200.1524 583026.3764 541102.2153 576479.559 731846.0802 388777.2528 715581.6756 520522.2878 505666.0866 649589.9319 797350.0909 675379.0697 673864.6513 1004150.398 1175890.07 1238097.795 810015.8826 1163342.47 2584187.649 1180552.283 1198217.878 653560.2509 1450629.042 LPC 16:0 10993736.87 9461306.878 9257956.936 10103557.25 7911827.038 8677124.668 5642294.892 8194540.251 8385535.54 8756941.085 6991199.689 8217961.485 8530620.165 9733987.286 8724336.149 8612918.35 9874274.665 10182118.77 11382076.95 10386695.01 9866096.256 14074969.61 8660503.862 13363062.85 10586520 11220780.44 LDGCC 26:7 3651529.602 3457672.386 4113685.6 2624569.85 3104064.49 3659495.588 3475746.404 2888753.793 5949356.6 5880939.754 3334634.052 4618673.422 5780895.343 4521377.803 4528597.88 4893516.808 5451347.152 3109614.906 3659508.765 2495930.099 3811399.081 6590494.2 5983391.622 6731516.67 5593321.727 6113363.806 DGCC 10:0_16:0 3567147.553 3867458.476 5071009.171 4661430.618 3268570.795 3381651.239 2801407.049 4044231.282 1794902.836 1794043.067 1931953.675 1726883.189 3208371.894 3596003.847 3211517.159 3251875.63 1413677.982 1589072.541 1543199.788 1323360.485 3573923.009 7422790.349 5959710.184 5164649.371 4374078.938 4129939.642 LPC 32:8-SN2 17042329.68 17371723.85 10605313.7 13794316.94 16170272.78 10074588.29 10129484.92 13832141.74 21967635.51 15890915.46 14635584.29 18209786.42 12933007 11687052.08 10990478.04 11620770.05 17239899.97 14625663.12 10033762.47 10265116.88 11144495.18 19062383.6 15403228.26 17524540.72 22371073.77 18223404.13 PC 14:0_16:1 58354793.75 50035928.17 58890405.01 55152808.55 81570264.65 87014091.64 82940187.12 88334955.91 46472423.07 69652341.21 46276918.8 47496853.33 115380154.4 108944201.5 115806239.8 114761808.8 152272236.9 187702621.5 179728415.4 151538634.2 98035123.66 172674568.2 151731455 170674079.5 109447483.5 162195166.4 PC 30:1 5242797.253 4114021.898 4860496.824 5094952.286 7805360.546 8503271.994 6597892.652 14263854.43 3347634.308 2810226.449 3427646.47 3521688.541 11051473.03 9639155.865 11568002.64 14785500.74 16608246.74 21056871.27 21326005.47 16895298.3 9727579.693 12482000.82 10990420.81 12926875.11 10016850.61 12290479.49 PC 16:1_16:1 95136428.24 81208598.64 60278546.36 93006292.3 112374929.6 110584994.1 236630234.5 138069963.6 72113574.23 64522536.49 60939380.03 66499296.99 122860542.5 112948055.7 120225066.9 127203574.6 197624084.5 453150145.4 218987167 186125761.6 123655330.3 156391929.7 77879572.06 142949475.1 166197756 137073708 LPC 32:2 6446885.796 4738193.852 5027945.987 5753580.615 7949282.207 8316264.683 7993130.97 8746419.79 4363994.947 4700192.611 8469219.275 4248048.794 7121181.023 13135688.31 9769485.757 7344898.882 10973714.43 8932639.298 9397435.075 11430709.07 9699991.538 12953765.61 16024369.43 14947909.67 10999735.14 13237180.76 PC 16:1_18:2 126217371.6 113409552.3 84237076.37 118087951.4 156051812.1 164302857.3 140271020.5 172973976.4 97297228.21 97561940.33 95622959.56 106312328.6 149225398.7 164977541.8 169977134.5 155072598.9 228338998.5 275321314.5 570341707.3 209598426.2 173550555.5 301928402.7 35409761.53 307291088.2 216921871.7 290101521.9 PC O-35:3 4038865.638 3804135.85 4217610.996 4097683.608 6462053.489 7435939.053 8762666.25 7088648.434 7092138.552 3111147.938 6153569.896 7872299.008 7737085.896 5641203.406 5533180.919 5924152.674 10578632.26 11015839.35 10480622.5 10081650.41 5334442.985 4590097.509 6174864.558 3948706.225 2023878.652 3354167.943 PC O-36:4 34879733.84 29120621.1 29360133.25 31733272.22 52372793.79 57892735.76 51942173.31 59311444.51 19871090.75 21163471.5 18749131.65 20637660.98 52589560.43 52440652.29 54715553.82 61504721.06 110326237.5 128177313.5 122828402.4 100975959.7 45534747.82 258252475.7 292121956.5 240893466.3 412585168.9 231956997.6 PC 17:1_18:2 22247871.93 21849934.67 24296872.6 24884308.6 25400986.26 31519493.69 26978055.96 35289984.97 16983173.07 17182437.73 15490817.38 16012358.73 22113473.45 22847519.35 23461317.06 24388047.36 40804437.98 52842658.88 59395800.29 36304343.53 27035434.47 21943954.09 4089635.136 26873670.81 17394708.91 17646236.22 PC 16:1_20:5 1778447.7 2107652.322 1684506.401 2891049.833 2146148.739 3183953.474 1863636.251 2472134.915 1070329.747 1259813.669 1801600.15 1609180.426 2501363.867 1982588.67 3085462.602 3127901.231 3921060.227 6372214.262 4347547.915 3034077.458 2276238.576 4034069.803 4885105.291 3867787.284 2616218.071 4628456.466 PC 14:0_22:6 4611771.746 4114446.944 4576822.663 4776203.363 4972491.889 5524712.446 4678237.225 5973404.221 3365184.856 2854911.663 3223128.303 3007999.47 5099278.427 5229528.032 5207270.652 5091098.699 8995318.751 11269350.21 10922543.26 7727063.528 6003043.2 4047452.216 7314525.265 8665288.639 5959005.349 8450696.545 PC 16:1_20:4 80368196.8 69218987.49 85270758 78296216.29 60898226.52 73671821.88 68400892.93 77089369.52 57949866.21 63291022.71 59715518.22 61631362.32 76548740.42 70489320.65 74878289.52 75090297.51 89083091.52 113528660.1 108092489.2 91722726.88 86171551.92 142797238.3 98759584.85 53060840.17 86559255.58 49403350.24 PC 18:2_18:2 37072948.05 27913353 27647868.3 35324591.83 39198402.73 49905963.34 91378203.55 50357037.39 23119505.07 20077665.11 16287606.41 44109505.19 38318273.5 30309734.75 62617806.29 42722120.89 68626671.88 110465683.7 90748151.21 54433996.99 44285651.71 26582884.35 16377018.15 33530630.47 43780152.5 33142215.21 LPC 38:4-SN1 34867163.55 32448268.01 38062939.17 31727155.31 45623892.87 43356997.65 56531624.88 47474468.75 25237614.55 26313459.35 28186900.94 24995614.5 37913238.19 48778800.76 38330235.36 37395747.33 79633367.23 79569871.67 78442357.3 74529059.39 44429503.73 15674198.03 23594330.64 63603311.47 45700248.14 67151790.87 PC 16:1_22:6 13790756.41 12023614.62 12883732.63 12674150.66 13422440.09 15142393.94 14086852.04 16356540.81 9214065.607 8881674.032 8686885.417 9544130.977 13406813.68 11135987.33 11746962.6 12278770.61 20995986.08 26476637.31 25862266.88 18933670.74 13690846.42 16530350.42 19005818.35 16523171.98 17847427.31 21986476.79 PC 18:2_20:4 44071804.52 37948699.8 41835358.64 42752175.8 55461156.89 42054105.27 39042401.61 51119100.09 28760040.75 25987274.23 27911598.68 28786689.48 35691769.52 29451771.74 35274721.97 36367815.52 55409757.04 64320061.78 60440625.56 46156150.54 43685717 95238417.89 159064097.4 127045875.8 40325226.46 127146996.3 PC O-40:7 9580786.708 9208510.933 10004713.57 10127423.65 16790713.1 16668195.06 16715429.71 17791028.07 7030475.95 6730292.826 6839530.674 6736135.344 15019976.11 15280843.82 15932637.23 15745998.8 35562762.31 37118250.03 38251521.71 31101329.66 17610949.77 9777038.821 6204970.724 10361463.3 24136346.22 10687508.21 LPC 40:5-SN1 20872093.23 28666580.83 31809973.67 23593663.14 27368201.76 27165270.58 15674044.57 32417543.14 15371113.42 16616476.15 21008089.13 21496974.41 35044000.46 40198659.65 34101067.58 34355520.29 39038163.4 52348284.01 48453272.2 45319318.89 41655270.24 66141179.51 3295928.321 47124284.22 49727569.65 60155753.51 PC 20:4_20:4 15981565.3 17888219.74 18832989.15 15804523.27 14238876.88 15069760.95 20257631.5 26387734.08 8669653.097 8374765.532 10602009.54 8853448.956 16419864.28 14825030.73 10679006.35 12235745.82 18132291.27 38054646.59 33818887.88 23030783.13 15063825.79 24162755.01 16852319.48 18726038.49 22373772.68 29912563.3 PC 38:5 8746591.942 15237010.19 35104418.96 15924390.89 8489001.161 12361190.78 40668772.48 6722028.83 19495072.22 26883260.62 26155806.8 14315100.65 8423029.528 18986953.08 12580803.07 6961645.314 10401915.04 6562804.342 5653290.804 15736741.61 12406366.62 13714410.32 7738428.899 18483630.18 7224718.077 12419063.39 PC 18:1_22:5 22471775.55 66956949.79 14297411.77 30263410.1 71795035.52 21315511.06 30542937.24 55158907.73 9275588.392 11194039.21 55879012.46 58951587.44 25255786.11 66538704.52 20864858.65 20331569.07 66492390.43 45704510.69 45954591.75 68726910.85 71813961.88 43124859.2 34186698.49 46001874.4 33058442.9 40436652.67 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time KEGG ID Classname CoQ2 4.6261 - Coenzyme Q LPC 16:1-SN1 2.030083333 C04230 Lysophophatidylcholine LPE 20:4 2.093058333 C04438 Lysophosphatidylethanolamine LPC 16:0 2.826508333 C04230 Lysophophatidylcholine LDGCC 26:7 8.139566667 - Lysodiacylglyceryl-3-O-carboxyhydroxymethylcholine DGCC 10:0_16:0 3.799725 - Diacylglyceryl-3-O-carboxyhydroxymethylcholine LPC 32:8-SN2 10.3534 C04230 Lysophophatidylcholine PC 14:0_16:1 11.53263333 C00157 Phosphatidylcholine PC 30:1 11.538175 C00157 Phosphatidylcholine PC 16:1_16:1 12.00494167 C00157 Phosphatidylcholine LPC 32:2 15.79368333 C04230 Lysophophatidylcholine PC 16:1_18:2 12.201875 C00157 Phosphatidylcholine PC O-35:3 16.93416667 C05212 Ether-linked phosphatidylcholine PC O-36:4 16.66916667 C05212 Ether-linked phosphatidylcholine PC 17:1_18:2 13.74543333 C00157 Phosphatidylcholine PC 16:1_20:5 9.65205 C00157 Phosphatidylcholine PC 14:0_22:6 10.43319167 C00157 Phosphatidylcholine PC 16:1_20:4 11.53845 C00157 Phosphatidylcholine PC 18:2_18:2 12.582525 C00157 Phosphatidylcholine LPC 38:4-SN1 17.55133333 C04230 Lysophophatidylcholine PC 16:1_22:6 10.6633 C00157 Phosphatidylcholine PC 18:2_20:4 11.9754 C00157 Phosphatidylcholine PC O-40:7 15.03326667 C05212 Ether-linked phosphatidylcholine LPC 40:5-SN1 17.52833333 C04230 Lysophophatidylcholine PC 20:4_20:4 11.1686 C00157 Phosphatidylcholine PC 38:5 14.58708333 C00157 Phosphatidylcholine PC 18:1_22:5 14.53093333 C00157 Phosphatidylcholine METABOLITES_END #END