#METABOLOMICS WORKBENCH Hanlab_20250523_125721 DATATRACK_ID:5944 STUDY_ID:ST003972 ANALYSIS_ID:AN006540 PROJECT_ID:PR002488 VERSION 1 CREATED_ON June 13, 2025, 3:04 pm #PROJECT PR:PROJECT_TITLE Unique lipid cargoes in APOE4 human brain-derived extracellular vesicles recruit PR:PROJECT_TITLE cell adhesion molecules and promote tauopathy in Alzheimer’s disease PR:PROJECT_TYPE research PR:PROJECT_SUMMARY Comprehensive analysis of brain-derived extracellular vesicles (BDEVs) isolated PR:PROJECT_SUMMARY from human APOE3/3 and APOE4/4 Alzheimer’s disease (AD) brains using a PR:PROJECT_SUMMARY multi-omics approach, with biological validation performed both in vivo and in PR:PROJECT_SUMMARY vitro. PR:INSTITUTE Mayo Clinic PR:LAST_NAME Ikezu PR:FIRST_NAME Tsuneya PR:ADDRESS 4500 San Pablo Rd S Jacksonville, FL 32224 PR:EMAIL Ikezu.Tsuneya@mayo.edu PR:PHONE 904-953-2317 #STUDY ST:STUDY_TITLE Lipid cargo profiling of human brain-derived extracellular vesicles by APOE ST:STUDY_TITLE genotype in Alzheimer’s Disease ST:STUDY_SUMMARY Objective: This study aimed to characterize the lipidomic profiles of ST:STUDY_SUMMARY brain-derived extracellular vesicles (BDEVs) isolated from human APOE3/3 and ST:STUDY_SUMMARY APOE4/4 Alzheimer's disease (AD) brains, and to evaluate how APOE4-associated ST:STUDY_SUMMARY lipid alterations contribute to tau pathology and neuroinflammation. Methods: ST:STUDY_SUMMARY Using a multidimensional mass spectrometry-based shotgun lipidomics approach, we ST:STUDY_SUMMARY profiled BDEVs from 40 postmortem AD brain samples (20 APOE3/3, 20 APOE4/4). ST:STUDY_SUMMARY Statistical and bioinformatic analyses were applied to identify significant ST:STUDY_SUMMARY genotype-specific lipidomic changes and their associations with key pathological ST:STUDY_SUMMARY and biological outcomes. Results: BDEVs from APOE4/4 brains exhibited a distinct ST:STUDY_SUMMARY lipidomic signature characterized by altered levels of free fatty acids, ST:STUDY_SUMMARY sphingolipids, cholesterol esters, and phospholipids. These changes were notably ST:STUDY_SUMMARY associated with increased tau accumulation and heightened neuroinflammatory ST:STUDY_SUMMARY markers. Among these alterations, specific lipid species demonstrated strong ST:STUDY_SUMMARY correlations with tau pathology and glial activation, suggesting a mechanistic ST:STUDY_SUMMARY link between APOE4-driven lipid remodeling and AD progression. Conclusion: Our ST:STUDY_SUMMARY findings uncover a novel APOE4-specific mechanism in which lipid alterations ST:STUDY_SUMMARY within BDEVs may drive tau propagation and neuroinflammatory responses. These ST:STUDY_SUMMARY results provide new insights into lipid-mediated pathways of neurodegeneration ST:STUDY_SUMMARY and highlight the potential for targeting lipid metabolism and extracellular ST:STUDY_SUMMARY vesicle pathways in APOE4-related AD. ST:INSTITUTE Mayo Clinic ST:LAST_NAME Ikezu ST:FIRST_NAME Tsuneya ST:ADDRESS 4500 San Pablo Rd S Jacksonville, FL 32224 ST:EMAIL Ikezu.Tsuneya@mayo.edu ST:PHONE 904-953-2317 #SUBJECT SU:SUBJECT_TYPE Human 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 - E3/3-2 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-01.raw, CHLE-01.raw, FFA-01.raw, PC-01.raw, PE-01. raw, 01. raw SUBJECT_SAMPLE_FACTORS - E3/3-3 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-02.raw, CHLE-02.raw, FFA-02.raw, PC-02.raw, PE-02. raw, 02. raw SUBJECT_SAMPLE_FACTORS - E3/3-4 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-03.raw, CHLE-03.raw, FFA-03.raw, PC-03.raw, PE-03. raw, 03. raw SUBJECT_SAMPLE_FACTORS - E3/3-7 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-04.raw, CHLE-04.raw, FFA-04.raw, PC-04.raw, PE-04. raw, 04. raw SUBJECT_SAMPLE_FACTORS - E3/3-8 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-05.raw, CHLE-05.raw, FFA-05.raw, PC-05.raw, PE-05. raw, 05. raw SUBJECT_SAMPLE_FACTORS - E3/3-9 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-06.raw, CHLE-06.raw, FFA-06.raw, PC-06.raw, PE-06. raw, 06. raw SUBJECT_SAMPLE_FACTORS - E3/3-11 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-07.raw, CHLE-07.raw, FFA-07.raw, PC-07.raw, PE-07. raw, 07. raw SUBJECT_SAMPLE_FACTORS - E3/3-12 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-08.raw, CHLE-08.raw, FFA-08.raw, PC-08.raw, PE-08. raw, 08. raw SUBJECT_SAMPLE_FACTORS - E3/3-13 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-09.raw, CHLE-09.raw, FFA-09.raw, PC-09.raw, PE-09. raw, 09. raw SUBJECT_SAMPLE_FACTORS - E3/3-14 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-10.raw, CHLE-10.raw, FFA-10.raw, PC-10.raw, PE-10. raw, 10. raw SUBJECT_SAMPLE_FACTORS - E3/3-15 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-11.raw, CHLE-11.raw, FFA-11.raw, PC-11.raw, PE-11. raw, 11. raw SUBJECT_SAMPLE_FACTORS - E3/3-17 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-12.raw, CHLE-12.raw, FFA-12.raw, PC-12.raw, PE-12. raw, 12. raw SUBJECT_SAMPLE_FACTORS - E3/3-18 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-13.raw, CHLE-13.raw, FFA-13.raw, PC-13.raw, PE-13. raw, 13. raw SUBJECT_SAMPLE_FACTORS - E3/3-19 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-14.raw, CHLE-14.raw, FFA-14.raw, PC-14.raw, PE-14. raw, 14. raw SUBJECT_SAMPLE_FACTORS - E3/3-20 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-15.raw, CHLE-15.raw, FFA-15.raw, PC-15.raw, PE-15. raw, 15. raw SUBJECT_SAMPLE_FACTORS - E3/3-21 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-16.raw, CHLE-16.raw, FFA-16.raw, PC-16.raw, PE-16. raw, 16. raw SUBJECT_SAMPLE_FACTORS - E3/3-22 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-17.raw, CHLE-17.raw, FFA-17.raw, PC-17.raw, PE-17. raw, 17. raw SUBJECT_SAMPLE_FACTORS - E3/3-23 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-18.raw, CHLE-18.raw, FFA-18.raw, PC-18.raw, PE-18. raw, 18. raw SUBJECT_SAMPLE_FACTORS - E3/3-24 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-19.raw, CHLE-19.raw, FFA-19.raw, PC-19.raw, PE-19. raw, 19. raw SUBJECT_SAMPLE_FACTORS - E3/3-25 Sample source:human brain | genotype:E3/3 RAW_FILE_NAME(raw file name)=CAR-20.raw, CHLE-20.raw, FFA-20.raw, PC-20.raw, PE-20. raw, 20. raw SUBJECT_SAMPLE_FACTORS - E4/4-1 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-21.raw, CHLE-21.raw, FFA-21.raw, PC-21.raw, PE-21. raw, 21. raw SUBJECT_SAMPLE_FACTORS - E4/4-2 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-22.raw, CHLE-22.raw, FFA-22.raw, PC-22.raw, PE-22. raw, 22. raw SUBJECT_SAMPLE_FACTORS - E4/4-3 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-23.raw, CHLE-23.raw, FFA-23.raw, PC-23.raw, PE-23. raw, 23. raw SUBJECT_SAMPLE_FACTORS - E4/4-4 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-24.raw, CHLE-24.raw, FFA-24.raw, PC-24.raw, PE-24. raw, 24. raw SUBJECT_SAMPLE_FACTORS - E4/4-5 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-25.raw, CHLE-25.raw, FFA-25.raw, PC-25.raw, PE-25. raw, 25. raw SUBJECT_SAMPLE_FACTORS - E4/4-6 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-26.raw, CHLE-26.raw, FFA-26.raw, PC-26.raw, PE-26. raw, 26. raw SUBJECT_SAMPLE_FACTORS - E4/4-7 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-27.raw, CHLE-27.raw, FFA-27.raw, PC-27.raw, PE-27. raw, 27. raw SUBJECT_SAMPLE_FACTORS - E4/4-8 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-28.raw, CHLE-28.raw, FFA-28.raw, PC-28.raw, PE-28. raw, 28. raw SUBJECT_SAMPLE_FACTORS - E4/4-10 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-29.raw, CHLE-29.raw, FFA-29.raw, PC-29.raw, PE-29. raw, 29. raw SUBJECT_SAMPLE_FACTORS - E4/4-12 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-30.raw, CHLE-30.raw, FFA-30.raw, PC-30.raw, PE-30. raw, 30. raw SUBJECT_SAMPLE_FACTORS - E4/4-13 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-31.raw, CHLE-31.raw, FFA-31.raw, PC-31.raw, PE-31. raw, 31. raw SUBJECT_SAMPLE_FACTORS - E4/4-14 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-32.raw, CHLE-32.raw, FFA-32.raw, PC-32.raw, PE-32. raw, 32. raw SUBJECT_SAMPLE_FACTORS - E4/4-15 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-33.raw, CHLE-33.raw, FFA-33.raw, PC-33.raw, PE-33. raw, 33. raw SUBJECT_SAMPLE_FACTORS - E4/4-16 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-34.raw, CHLE-34.raw, FFA-34.raw, PC-34.raw, PE-34. raw, 34. raw SUBJECT_SAMPLE_FACTORS - E4/4-17 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-35.raw, CHLE-35.raw, FFA-35.raw, PC-35.raw, PE-35. raw, 35. raw SUBJECT_SAMPLE_FACTORS - E4/4-18 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-36.raw, CHLE-36.raw, FFA-36.raw, PC-36.raw, PE-36. raw, 36. raw SUBJECT_SAMPLE_FACTORS - E4/4-19 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-37.raw, CHLE-37.raw, FFA-37.raw, PC-37.raw, PE-37. raw, 37. raw SUBJECT_SAMPLE_FACTORS - E4/4-20 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-38.raw, CHLE-38.raw, FFA-38.raw, PC-38.raw, PE-38. raw, 38. raw SUBJECT_SAMPLE_FACTORS - E4/4-22 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-39.raw, CHLE-39.raw, FFA-39.raw, PC-39.raw, PE-39. raw, 39. raw SUBJECT_SAMPLE_FACTORS - E4/4-24 Sample source:human brain | genotype:E4/4 RAW_FILE_NAME(raw file name)=CAR-40.raw, CHLE-40.raw, FFA-40.raw, PC-40.raw, PE-40. raw, 40. raw #COLLECTION CO:COLLECTION_SUMMARY This study includes lipidomic profiling of BDEVs isolated from postmortem AD CO:COLLECTION_SUMMARY human brain samples. BDEVs were isolated from frozen postmortem AD brain tissues CO:COLLECTION_SUMMARY (frontal cortex) using sucrose density gradient purification and were CO:COLLECTION_SUMMARY characterized prior to analysis. A total of 40 samples were analyzed, divided CO:COLLECTION_SUMMARY into two groups: Group 1: APOE3/3 BDEVs (n = 20; 9 males and 11 females); Group CO:COLLECTION_SUMMARY 2: APOE4/4 BDEVs (n = 20; 9 males and 11 females). All samples were sex- and CO:COLLECTION_SUMMARY age-matched. Subjects ranged in age from 60 to 96 years, with a balanced CO:COLLECTION_SUMMARY distribution of male and female individuals across both groups. CO:SAMPLE_TYPE Brain CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No specific treatment was applied; the samples carry either APOE3/3 or APOE4/4 TR:TREATMENT_SUMMARY genotypes. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY BDEVs were isolated from frozen postmortem AD brain tissues (frontal cortex) SP:SAMPLEPREP_SUMMARY using sucrose density gradient purification. BDEVs were characterized prior to SP:SAMPLEPREP_SUMMARY analysis. Lipid species were analyzed using a multidimensional mass SP:SAMPLEPREP_SUMMARY spectrometry-based shotgun lipidomics approach. In brief, each extracellular SP:SAMPLEPREP_SUMMARY vesicle sample was homogenized, and the equivalent of 0.09 mg protein homogenate SP:SAMPLEPREP_SUMMARY was added to a glass tube along with a pre-mixed lipid internal standard. Lipid SP:SAMPLEPREP_SUMMARY extraction was performed using a modified Bligh and Dyer procedure. The lipid SP:SAMPLEPREP_SUMMARY extract was dispersed in chloroform:methanol (1:1, v/v) at a ratio of 400 µL/mg SP:SAMPLEPREP_SUMMARY protein for storage.And the lipid extract was further diluted to a total lipid SP:SAMPLEPREP_SUMMARY concentration of approximately ~2 pmol/µL for shotgun lipidomics. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME none CH:COLUMN_NAME none CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE - CH:COLUMN_TEMPERATURE - #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo TSQ Altis MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Mass spectrometric analysis was performed on a triple quadrupole mass MS:MS_COMMENTS spectrometer (TSQ Altis, Thermo Fisher Scientific, San Jose, CA), which is MS:MS_COMMENTS equipped with an automated nanospray device (TriVersa NanoMate, Advion MS:MS_COMMENTS Bioscience Ltd., Ithaca, NY) as described [1]. Identification and quantification MS:MS_COMMENTS of lipid species were performed using an automated software program [2, 3]. In MS:MS_COMMENTS shotgun lipidomics, the terms positive mode and negative mode refer to the MS:MS_COMMENTS polarity of ionization used during electrospray ionization (ESI), which directly MS:MS_COMMENTS influences the types of lipids detected and how well they are characterized. MS:MS_COMMENTS Negative ion mode generates negatively charged ions and is optimal for detecting MS:MS_COMMENTS anionic lipids, such as PE in this study. Data processing (e.g., ion peak MS:MS_COMMENTS selection, baseline correction, data transfer, peak intensity comparison and MS:MS_COMMENTS quantitation) was performed as described [3]. [1] Han, X., K. Yang, and R.W. MS:MS_COMMENTS Gross, Microfluidics-based electrospray ionization enhances the intrasource MS:MS_COMMENTS separation of lipid classes and extends identification of individual molecular MS:MS_COMMENTS species through multi-dimensional mass spectrometry: development of an automated MS:MS_COMMENTS high-throughput platform for shotgun lipidomics. Rapid Commun Mass Spectrom, MS:MS_COMMENTS 2008. 22(13): p. 2115-24. [2] Wang, M., et al., Novel advances in shotgun MS:MS_COMMENTS lipidomics for biology and medicine. Prog Lipid Res, 2016. 61: p. 83-108. [3] MS:MS_COMMENTS Yang, K., et al., Automated lipid identification and quantification by MS:MS_COMMENTS multidimensional mass spectrometry-based shotgun lipidomics. Anal Chem, 2009. MS:MS_COMMENTS 81(11): p. 4356-68. (NOTE: Associated raw data files are PE-01~40) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/mg protein MS_METABOLITE_DATA_START Samples E3/3-2 E3/3-3 E3/3-4 E3/3-7 E3/3-8 E3/3-9 E3/3-11 E3/3-12 E3/3-13 E3/3-14 E3/3-15 E3/3-17 E3/3-18 E3/3-19 E3/3-20 E3/3-21 E3/3-22 E3/3-23 E3/3-24 E3/3-25 E4/4-1 E4/4-2 E4/4-3 E4/4-4 E4/4-5 E4/4-6 E4/4-7 E4/4-8 E4/4-10 E4/4-12 E4/4-13 E4/4-14 E4/4-15 E4/4-16 E4/4-17 E4/4-18 E4/4-19 E4/4-20 E4/4-22 E4/4-24 Factors Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E3/3 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 Sample source:human brain | genotype:E4/4 PE P-16:0/18:2 0.49 0.71 0.79 0.50 0.60 1.04 0.69 0.72 0.82 0.56 0.83 1.05 0.63 0.65 0.81 0.53 0.98 0.83 0.60 0.85 0.43 0.87 0.46 0.93 0.77 1.11 1.33 0.81 1.00 1.19 0.54 0.35 0.43 1.24 0.41 1.19 0.68 0.68 0.97 1.16 PE P-18:1/16:0, P-16:0/18:1 11.45 10.60 9.82 6.89 7.28 13.54 7.88 10.62 13.54 12.02 11.46 19.93 9.05 14.73 14.86 5.72 12.26 12.83 11.22 13.76 6.90 12.86 13.59 14.93 9.00 18.28 16.24 9.12 18.42 14.11 11.99 9.57 4.61 15.93 6.50 10.34 7.41 9.41 12.90 14.56 PE P-18:0/16:0, P-16:0/18:0 2.69 2.30 1.60 1.93 1.47 2.56 1.93 3.19 3.04 3.07 2.22 2.06 3.79 2.95 2.24 1.90 2.17 2.88 2.85 4.39 3.44 2.54 2.53 3.63 2.98 2.74 2.83 2.65 3.32 2.77 2.42 1.99 1.45 2.50 1.91 3.32 1.19 1.93 3.21 2.58 PE 16:0/18:2, 16:1/18:1 1.91 2.03 1.83 1.90 2.97 2.38 1.81 2.71 2.19 2.87 2.02 2.72 1.75 3.05 2.45 2.04 2.26 2.14 2.95 2.18 1.87 2.12 2.26 2.50 1.90 2.80 2.53 2.05 2.65 1.99 1.97 1.57 1.03 3.23 1.16 2.16 1.11 1.91 2.50 2.20 PE 16:0/18:1 7.35 8.53 6.94 6.56 9.56 8.98 5.31 8.70 6.68 7.64 6.71 6.66 7.50 8.00 7.39 6.53 7.23 7.27 10.25 6.83 6.62 7.38 8.31 6.15 5.26 7.57 6.16 7.10 9.56 5.66 6.26 7.28 4.79 8.44 6.06 7.90 3.76 7.30 7.77 5.62 PE P-14:0/22:6 0.78 0.85 0.48 0.74 0.63 0.76 0.57 0.81 0.95 1.17 0.60 0.51 0.64 0.47 0.51 0.48 0.48 0.61 0.99 0.87 0.82 0.59 0.59 0.25 0.80 0.57 0.75 0.58 0.56 0.45 0.54 1.12 0.61 0.71 0.48 1.10 0.19 0.29 0.63 0.71 PE P-16:0/20:4 4.43 5.69 3.02 4.13 3.54 6.13 1.97 4.94 2.30 2.39 2.55 2.06 1.69 3.87 2.55 3.57 2.94 2.69 1.92 1.47 1.73 2.42 2.53 2.03 2.11 2.61 2.20 2.26 2.87 2.17 2.32 2.61 3.24 2.49 4.15 1.60 6.58 3.26 2.52 2.16 PE P-16:0/20:3, P-18:1/18:2 1.54 2.12 1.18 1.73 1.42 2.65 0.78 2.29 2.33 2.01 1.65 1.66 1.27 1.74 1.43 1.77 1.83 1.19 1.59 1.85 1.16 2.04 1.88 1.74 1.53 1.68 2.15 1.49 1.71 2.47 1.58 0.89 1.58 1.08 1.56 1.49 1.86 1.84 1.43 1.61 PE P-18:1/18:1, P-18:0/18:2, P-16:0/20:2 16.15 10.48 14.36 7.65 10.86 13.49 11.63 13.35 20.87 18.72 14.87 27.64 10.16 21.63 26.32 7.12 16.69 16.03 18.29 25.22 9.03 17.33 17.58 24.27 14.86 29.90 22.29 11.88 22.97 20.39 16.40 13.35 6.47 22.98 7.97 12.47 10.10 11.94 20.18 27.65 PE P-18:0/18:1, P-16:0/20:1 6.45 6.04 5.04 4.37 4.23 6.78 3.92 7.00 9.35 8.08 6.87 10.09 4.91 9.17 9.01 3.73 6.99 6.92 6.36 10.59 5.32 7.36 6.42 8.93 6.35 11.06 10.08 5.05 9.19 7.77 6.44 6.13 3.45 9.69 3.75 7.81 3.60 5.78 7.69 9.96 PE O-18:0/18:1 1.33 1.21 0.86 0.79 1.46 0.91 0.80 1.31 1.84 1.35 1.04 1.17 1.16 2.38 1.31 0.73 1.06 1.24 2.59 1.93 0.68 1.26 1.23 2.98 1.35 1.61 1.67 1.06 1.14 0.93 0.87 1.16 0.71 1.53 0.51 1.68 0.36 1.06 1.23 2.43 PE 16:0/20:4, 18:2/18:2 1.62 2.02 2.27 1.53 1.84 2.23 1.25 2.64 1.63 1.70 1.32 1.05 1.42 1.47 1.24 1.82 1.69 1.47 1.84 1.03 1.50 1.44 0.88 1.53 1.10 1.30 1.38 1.17 1.32 1.32 1.62 1.59 2.03 0.90 2.15 1.27 1.70 1.71 1.43 1.06 PE 18:1/18:2, 16:0/20:3 2.24 2.03 1.40 1.72 1.81 2.39 1.29 1.82 2.34 2.36 1.90 2.30 1.79 2.31 2.50 1.57 2.11 2.02 4.19 2.87 2.76 1.87 2.03 2.59 2.23 2.38 2.13 1.76 1.98 1.17 1.90 2.50 0.80 2.97 1.08 1.29 0.84 1.63 2.32 2.41 PE 18:0/18:2, 18:1/18:1, 16:0/20:2 7.08 7.76 6.92 6.51 9.60 9.88 7.31 8.67 9.15 7.75 6.98 8.07 7.33 11.37 8.43 8.36 6.99 8.93 13.88 9.93 7.25 8.36 9.10 7.85 7.47 9.73 8.33 7.97 10.51 6.63 5.99 9.76 5.38 9.29 5.29 9.48 3.93 7.38 10.55 8.85 PE 18:0/18:1, 16:0/20:1 5.80 6.95 6.62 5.74 7.41 9.38 6.05 8.12 7.35 8.84 6.80 7.60 7.59 10.11 6.87 5.05 7.60 8.14 10.16 6.93 7.25 6.22 5.63 7.47 5.93 8.08 6.83 7.64 6.77 6.10 6.72 6.92 4.96 9.63 5.83 10.39 3.65 5.37 7.83 7.78 PE P-16:0/22:6, 18:0/18:0, P-18:2/20:4 2.30 2.32 3.02 1.80 2.84 2.39 2.69 2.40 2.49 1.27 2.85 1.68 2.53 3.64 2.32 1.41 2.96 2.78 2.49 1.85 2.15 1.96 1.90 2.87 1.56 2.62 2.85 2.01 2.33 3.38 2.53 2.68 4.87 1.87 4.60 3.12 5.27 1.76 3.17 1.82 PE P-18:1/20:4, P-16:0/22:5 5.30 5.90 6.71 5.04 5.76 5.99 4.84 10.05 6.51 7.08 6.51 6.67 3.30 7.95 5.72 6.59 6.58 5.41 4.75 6.77 6.43 6.16 5.47 6.38 3.87 6.30 6.66 4.70 7.56 5.56 5.68 6.12 6.38 7.20 7.83 4.67 11.26 5.39 7.93 5.26 PE P-18:0/20:4, P-16:0/22:4, P-18:1/20:3 12.06 15.02 16.26 10.96 11.16 17.40 11.14 17.72 13.51 12.18 14.67 14.51 8.29 14.38 12.66 10.59 16.64 10.93 10.61 9.79 10.17 12.28 10.41 11.99 7.92 13.05 14.64 11.13 13.36 14.45 13.49 12.19 16.54 12.42 19.49 11.42 20.00 11.54 14.29 12.78 PE P-18:0/20:3 3.53 3.82 3.52 3.74 2.85 4.68 2.72 3.67 4.56 3.26 4.22 5.57 2.87 3.46 3.60 3.44 3.90 2.79 3.50 4.31 4.87 4.09 3.13 5.69 2.83 4.06 4.70 2.95 4.97 3.74 3.84 3.66 4.18 4.58 3.90 3.88 3.50 3.43 4.40 4.23 PE P-20:1/18:1, P-18:1/20:1 3.66 1.90 2.08 1.43 1.59 2.51 1.85 2.81 4.64 4.06 2.50 6.06 2.30 5.38 4.96 0.83 3.10 3.41 3.86 6.72 3.06 3.51 3.27 4.97 3.24 5.90 4.20 1.86 3.98 3.36 3.27 2.43 0.73 5.69 1.17 4.10 1.68 2.73 3.19 5.86 PE P-18:1/20:0 2.23 1.28 0.83 1.16 0.97 1.93 0.89 1.22 2.34 1.02 1.35 2.61 1.68 2.27 2.03 0.69 1.70 1.91 2.95 2.69 0.45 1.68 1.98 2.50 2.02 2.42 2.37 1.05 1.83 1.02 1.45 1.13 0.66 2.68 0.56 1.88 0.65 1.38 1.98 2.54 PE 16:0/22:6 3.20 2.59 5.24 2.17 3.32 3.06 4.21 4.43 3.49 2.53 4.04 2.67 2.87 2.80 2.98 2.38 4.56 3.10 3.44 2.17 2.44 2.54 1.97 3.67 2.05 3.20 3.55 2.42 2.45 3.85 3.85 3.90 5.38 3.68 5.92 2.78 5.28 2.43 4.15 2.74 PE 18:1/20:4, 16:0/22:5 3.91 4.71 4.57 3.90 4.67 4.67 3.31 6.21 4.74 4.41 3.81 3.27 2.63 4.18 3.62 6.70 4.86 3.74 5.08 4.23 4.30 4.04 3.75 3.39 2.28 3.96 3.76 3.26 4.06 3.51 3.26 4.02 5.55 3.83 4.64 4.04 4.87 4.67 4.46 3.67 PE 18:0/20:4, 16:0/22:4 13.21 12.34 21.44 10.92 14.16 16.87 15.26 15.62 11.09 12.02 14.75 10.47 10.11 13.19 9.71 11.05 16.57 10.53 12.66 8.57 14.85 9.06 8.39 10.54 7.49 10.47 10.38 13.48 9.30 13.89 13.02 12.23 19.53 10.48 20.58 15.65 14.26 10.34 13.78 9.70 PE 18:0/20:3, 18:1/20:2, 16:0/22:3 1.67 1.97 2.61 1.70 1.96 3.16 2.62 1.99 2.23 2.23 2.34 2.97 1.91 2.24 1.80 1.74 2.15 1.71 1.78 2.64 3.46 1.88 1.81 2.24 1.79 2.05 1.81 2.10 2.29 2.58 1.66 2.79 2.15 2.74 2.58 3.36 1.89 1.74 2.39 2.36 PE P-18:0/22:6, P-18:1/22:5, 18:0/20:0 7.42 6.86 12.70 5.49 6.94 7.37 8.95 9.76 8.05 6.67 9.24 7.60 5.61 9.07 8.41 3.65 10.76 6.93 7.85 6.30 5.56 6.06 4.32 7.54 4.95 9.34 9.65 6.92 6.05 8.41 8.90 7.55 14.34 7.50 15.89 7.14 15.42 5.81 10.69 7.47 PE P-18:0/22:5, P-18:1/22:4 5.48 4.80 7.71 3.90 4.99 4.57 5.85 6.60 6.86 6.47 6.07 6.93 2.75 7.96 6.45 2.92 7.12 5.58 7.36 7.27 4.69 5.40 4.43 6.18 3.43 7.22 7.22 4.43 6.29 7.77 6.44 5.26 6.20 7.04 6.59 5.44 8.24 4.24 6.69 6.98 PE P-18:0/22:4, P-20:0/20:4, P-18:1/22:3 6.96 7.10 9.52 5.61 5.75 8.04 6.68 8.40 7.80 5.39 8.30 7.18 3.87 7.56 7.08 3.70 9.53 5.75 7.80 8.40 6.88 6.65 5.13 6.76 4.01 8.06 8.75 6.78 7.20 8.78 7.10 5.44 8.41 7.24 10.12 6.27 9.56 5.55 7.47 7.42 PE O-20:0/20:4, P-18:0/22:3 1.74 2.33 2.76 1.71 2.28 2.56 1.82 2.42 2.85 2.87 2.99 2.42 1.78 2.17 2.25 1.18 3.20 2.01 2.84 2.34 0.50 2.41 1.89 3.91 2.23 2.52 2.70 1.84 2.79 3.20 3.01 2.75 2.32 2.08 2.60 2.83 2.26 1.99 2.41 3.23 PE 18:1/22:6 2.29 1.83 2.67 1.40 2.48 1.76 3.10 3.59 2.57 2.88 2.26 2.41 1.94 3.04 1.89 1.71 3.09 4.10 2.92 3.20 2.44 1.87 2.37 4.45 1.15 2.69 2.83 1.95 2.02 2.81 2.78 2.41 2.74 4.10 2.60 2.35 2.36 2.07 3.13 2.38 PE 18:0/22:6, 18:1/22:5 13.09 10.14 26.74 8.83 13.52 13.73 21.37 17.93 14.45 12.58 15.58 12.23 10.73 15.75 15.52 7.31 16.34 11.81 12.15 12.99 13.74 9.42 9.02 13.16 9.58 15.91 14.20 12.89 8.91 16.47 16.87 14.99 26.58 14.48 26.16 14.60 20.56 10.12 18.03 12.36 PE 18:0/22:5, 18:1/22:4 3.98 3.68 4.34 3.04 3.61 4.78 4.24 4.50 3.77 3.32 3.86 3.87 2.06 3.54 2.66 1.78 3.68 2.61 3.51 3.93 3.76 3.00 3.06 3.30 3.37 2.91 4.04 2.60 2.59 2.92 3.39 3.21 3.99 3.66 4.49 4.51 4.05 2.25 4.00 4.52 PE 20:0/20:4, 18:0/22:4 5.39 5.31 9.00 4.63 5.33 8.78 7.37 7.57 4.58 4.75 6.69 4.99 4.64 5.05 4.01 3.04 6.40 3.94 5.38 4.17 7.47 3.70 3.53 4.80 3.54 4.61 5.28 6.29 3.12 6.67 4.68 6.07 7.53 5.18 7.60 6.54 4.93 3.95 5.07 5.00 PE 20:0/20:3, 18:0/22:3 0.54 0.75 0.36 0.63 0.38 0.76 0.65 0.51 0.75 0.51 0.67 0.52 0.53 0.78 0.47 0.35 0.58 0.47 0.76 0.73 0.38 0.43 0.40 0.40 0.64 0.58 0.66 0.32 0.71 0.66 0.63 0.67 0.28 0.56 0.24 1.90 0.30 0.65 0.60 0.86 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Exact Mass PE P-16:0/18:2 C39H74NO7P 699.5203 PE P-18:1/16:0, P-16:0/18:1 C39H76NO7P 701.5359 PE P-18:0/16:0, P-16:0/18:0 C39H78NO7P 703.5516 PE 16:0/18:2, 16:1/18:1 C39H74NO8P 715.5152 PE 16:0/18:1 C39H76NO8P 717.5309 PE P-14:0/22:6 C41H70NO7P 719.4890 PE P-16:0/20:4 C41H74NO7P 723.5203 PE P-16:0/20:3, P-18:1/18:2 C41H76NO7P 725.5359 PE P-18:1/18:1, P-18:0/18:2, P-16:0/20:2 C41H78NO7P 727.5516 PE P-18:0/18:1, P-16:0/20:1 C41H80NO7P 729.5672 PE O-18:0/18:1 C41H82NO7P 731.5829 PE 16:0/20:4, 18:2/18:2 C41H74NO8P 739.5152 PE 18:1/18:2, 16:0/20:3 C41H76NO8P 741.5309 PE 18:0/18:2, 18:1/18:1, 16:0/20:2 C41H78NO8P 743.5465 PE 18:0/18:1, 16:0/20:1 C41H80NO8P 745.5622 PE P-16:0/22:6, 18:0/18:0, P-18:2/20:4 C43H74NO7P 747.5203 PE P-18:1/20:4, P-16:0/22:5 C43H76NO7P 749.5359 PE P-18:0/20:4, P-16:0/22:4, P-18:1/20:3 C43H78NO7P 751.5516 PE P-18:0/20:3 C43H80NO7P 753.5672 PE P-20:1/18:1, P-18:1/20:1 C43H82NO7P 755.5829 PE P-18:1/20:0 C43H84NO7P 757.5985 PE 16:0/22:6 C43H74NO8P 763.5152 PE 18:1/20:4, 16:0/22:5 C43H76NO8P 765.5309 PE 18:0/20:4, 16:0/22:4 C43H78NO8P 767.5465 PE 18:0/20:3, 18:1/20:2, 16:0/22:3 C43H80NO8P 769.5622 PE P-18:0/22:6, P-18:1/22:5, 18:0/20:0 C45H78NO7P 775.5516 PE P-18:0/22:5, P-18:1/22:4 C45H80NO7P 777.5672 PE P-18:0/22:4, P-20:0/20:4, P-18:1/22:3 C45H82NO7P 779.5829 PE O-20:0/20:4, P-18:0/22:3 C45H84NO7P 781.5985 PE 18:1/22:6 C45H76NO8P 789.5309 PE 18:0/22:6, 18:1/22:5 C45H78NO8P 791.5465 PE 18:0/22:5, 18:1/22:4 C45H80NO8P 793.5622 PE 20:0/20:4, 18:0/22:4 C45H82NO8P 795.5778 PE 20:0/20:3, 18:0/22:3 C45H84NO8P 797.5935 METABOLITES_END #END