#METABOLOMICS WORKBENCH wongw24_20240814_140925 DATATRACK_ID:5107 STUDY_ID:ST003409 ANALYSIS_ID:AN005598 PROJECT_ID:PR002111 VERSION 1 CREATED_ON August 15, 2024, 9:57 am #PROJECT PR:PROJECT_TITLE Inhibition of GPX4 enhances CDK4/6 inhibitor and endocrine therapy activity in PR:PROJECT_TITLE breast cancer. PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY CDK4/6 inhibition in combination with endocrine therapy is the standard of care PR:PROJECT_SUMMARY for estrogen receptor (ER+) breast cancer, and although cytostasis is frequently PR:PROJECT_SUMMARY observed, new treatment strategies that enhance efficacy are required. We PR:PROJECT_SUMMARY performed two independent genome-wide CRISPR screens to identify genetic PR:PROJECT_SUMMARY determinants of CDK4/6 and endocrine therapy sensitivity. Genes involved in PR:PROJECT_SUMMARY oxidative stress and ferroptosis modulated sensitivity, with GPX4 the top PR:PROJECT_SUMMARY sensitiser in both screens. Depletion or inhibition of GPX4 increased PR:PROJECT_SUMMARY sensitivity to palbociclib and giredestrant, and their combination, in ER+ PR:PROJECT_SUMMARY breast cancer models, with GPX4 null xenografts being highly sensitive to PR:PROJECT_SUMMARY palbociclib. GPX4 perturbation additionally sensitised triple negative breast PR:PROJECT_SUMMARY cancer models to palbociclib. Palbociclib and giredestrant induced oxidative PR:PROJECT_SUMMARY stress and disordered lipid metabolism, leading to a ferroptosis-sensitive PR:PROJECT_SUMMARY state. Lipid peroxidation was promoted by a peroxisome AGPAT3-dependent pathway PR:PROJECT_SUMMARY in ER+ breast cancer models, rather than the classical ACSL4 pathway. Our data PR:PROJECT_SUMMARY demonstrate that CDK4/6 and ER inhibition creates vulnerability to ferroptosis PR:PROJECT_SUMMARY induction, that could be exploited through combination with GPX4 inhibitors, to PR:PROJECT_SUMMARY enhance sensitivity to the current therapies in breast cancer. PR:INSTITUTE Genentech Inc. PR:LAST_NAME Wong PR:FIRST_NAME Weng Ruh PR:ADDRESS 1 DNA Way, South San Francisco, CA 94080, USA PR:EMAIL wongw24@gene.com PR:PHONE 4089048962 PR:CONTRIBUTORS Herrera-Abrey MT, Guan J, Khalid U, Ning J, Costa MR, Chan J, Li Q, Fortin J-P, PR:CONTRIBUTORS Perampalam P, Biton A, Sandoval W, Vijay J, Hafner M, Cutts R, Wilson G, Frankum PR:CONTRIBUTORS J, Roumeliotis TI, Alexander J, Hickman O, Brough R, Haider S, Choudhary J, Lord PR:CONTRIBUTORS CJ, Swain, A, Metcalfe C, Tuner NC #STUDY ST:STUDY_TITLE Impact of giredestrant on the lipid profile of MCF-7 breast cancer cells ST:STUDY_SUMMARY Based on some recent data from a giredestrant resistance/sensitivity screen, we ST:STUDY_SUMMARY have an evolving hypothesis that exposure to giredestrant might be altering ST:STUDY_SUMMARY levels of polyunsaturated fatty acids, and perhaps otherwise altering lipid ST:STUDY_SUMMARY homeostasis in cells. The sensitivity to ferroptosis results from peroxidation ST:STUDY_SUMMARY of PUFAs-PLs. We thus investigated whether giredestrant altered PL homeostasis ST:STUDY_SUMMARY with a time course analysis of MCF-7 cell lipid profile. MCF-7 cells were ST:STUDY_SUMMARY treated with 0.6 nM of giredestrant and DMSO respectively on Day 0 and collected ST:STUDY_SUMMARY on Day 2, Day 7 and Day 14 for lipid profile analysis. Giredestrant appeared to ST:STUDY_SUMMARY provoke, in MCF-7 cells, a broad remodelling of lipids towards PUFA-containing ST:STUDY_SUMMARY species, specifically after longer duration (7 and 14 day) treatment. We ST:STUDY_SUMMARY observed that giredestrant increases PUFA-containing phospholipids at the ST:STUDY_SUMMARY expense of MUFA-phospholipids. ST:INSTITUTE Genentech Inc. ST:LAST_NAME Wong ST:FIRST_NAME Weng Ruh ST:ADDRESS 1 DNA Way, South San Francisco, CA 94080, USA ST:EMAIL wongw24@gene.com ST:PHONE 4089048962 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:GENOTYPE_STRAIN MCF-7 #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 - T0_DMSO_1 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-07.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-07.mzML SUBJECT_SAMPLE_FACTORS - T0_DMSO_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-27.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-27.mzML SUBJECT_SAMPLE_FACTORS - T0_DMSO_3 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-16.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-16.mzML SUBJECT_SAMPLE_FACTORS - T0_DMSO_4 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-13.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-13.mzML SUBJECT_SAMPLE_FACTORS - T2_DMSO_1 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-01.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-01.mzML SUBJECT_SAMPLE_FACTORS - T2_DMSO_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-20.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-20.mzML SUBJECT_SAMPLE_FACTORS - T2_DMSO_3 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-28.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-28.mzML SUBJECT_SAMPLE_FACTORS - T2_DMSO_4 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-14.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-14.mzML SUBJECT_SAMPLE_FACTORS - T2_9545_1 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-26.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-26.mzML SUBJECT_SAMPLE_FACTORS - T2_9545_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-15.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-15.mzML SUBJECT_SAMPLE_FACTORS - T2_9545_3 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-09.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-09.mzML SUBJECT_SAMPLE_FACTORS - T2_9545_4 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-06.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-06.mzML SUBJECT_SAMPLE_FACTORS - T7_DMSO_1 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-11.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-11.mzML SUBJECT_SAMPLE_FACTORS - T7_DMSO_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-04.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-04.mzML SUBJECT_SAMPLE_FACTORS - T7_DMSO_3 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-19.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-19.mzML SUBJECT_SAMPLE_FACTORS - T7_DMSO_4 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-23.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-23.mzML SUBJECT_SAMPLE_FACTORS - T7_9545_1 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-05.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-05.mzML SUBJECT_SAMPLE_FACTORS - T7_9545_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-22.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-22.mzML SUBJECT_SAMPLE_FACTORS - T7_9545_3 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-08.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-08.mzML SUBJECT_SAMPLE_FACTORS - T7_9545_4 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-17.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-17.mzML SUBJECT_SAMPLE_FACTORS - T14_DMSO_1 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-24.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-24.mzML SUBJECT_SAMPLE_FACTORS - T14_DMSO_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-21.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-21.mzML SUBJECT_SAMPLE_FACTORS - T14_DMSO_3 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-02.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-02.mzML SUBJECT_SAMPLE_FACTORS - T14_DMSO_4 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-12.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-12.mzML SUBJECT_SAMPLE_FACTORS - T14_9545_1 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-18.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-18.mzML SUBJECT_SAMPLE_FACTORS - T14_9545_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-10.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-10.mzML SUBJECT_SAMPLE_FACTORS - T14_9545_3 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-03.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-03.mzML SUBJECT_SAMPLE_FACTORS - T14_9545_4 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 RAW_FILE_NAME_1=Lipidomics - 20230404 - 1-25.mzML; RAW_FILE_NAME_2=Lipidomics - 20230404 - 2-25.mzML #COLLECTION CO:COLLECTION_SUMMARY MCF7 were seeded at 4x106 cells in 17 T175 flasks in RPMI medium overnight. On CO:COLLECTION_SUMMARY day 0, the cells from 4 untreated flasks were trypsinized and washed; 2 x106 CO:COLLECTION_SUMMARY cells were collected and frozen CO:SAMPLE_TYPE Breast cancer cells #TREATMENT TR:TREATMENT_SUMMARY Time-points (n = 4; 2x10^6 cells for pelleting and submission) - Time 0 - DMSO @ TR:TREATMENT_SUMMARY 48h, 7 days, 14 days - GDC-9545 0.6 nM @ 48h, 7 days, 14 days - Total of 28 TR:TREATMENT_SUMMARY samples #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were extracted with dichloromethane and methanol #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY DMS off with switching pos/neg polarity CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME Sciex QTRAP 6500+ CH:COLUMN_NAME none CH:SOLVENT_A dichloromethane/methanol (1:1), 10 mM ammonium acetate CH:SOLVENT_B dichloromethane/methanol (1:1), 10 mM ammonium acetate CH:FLOW_GRADIENT none CH:FLOW_RATE 7 ul/min CH:COLUMN_TEMPERATURE none CH:SAMPLE_INJECTION 50 ul CH:CHROMATOGRAPHY_COMMENTS Method 2 with DMS off with switching pos/neg polarity #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS DMS off Data processing with Lipidyzer platform #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/300 ug protein MS_METABOLITE_DATA_START Samples T2_DMSO_1 T14_DMSO_3 T14_9545_3 T7_DMSO_2 T7_9545_1 T2_9545_4 T0_DMSO_1 T7_9545_3 T2_9545_3 T14_9545_2 T7_DMSO_1 T14_DMSO_4 T0_DMSO_4 T2_DMSO_4 T2_9545_2 T0_DMSO_3 T7_9545_4 T14_9545_1 T7_DMSO_3 T2_DMSO_2 T14_DMSO_2 T7_9545_2 T7_DMSO_4 T14_DMSO_1 T14_9545_4 T2_9545_1 T0_DMSO_2 T2_DMSO_3 Factors Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_7 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_14 Sample source:MCF7 Breast Cancer Cells | Treatment:Giredestrant_0.6nM | Time:Day_2 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_0 Sample source:MCF7 Breast Cancer Cells | Treatment:Control | Time:Day_2 CER(16:0) 6.342671047 6.030283485 5.294852955 5.248663984 5.022334214 5.098025025 6.088551696 4.82134153 5.422119326 5.486321274 5.277177742 6.00879765 6.229826347 5.976366909 5.436436076 5.7936426 4.82509142 5.241209797 5.012318109 5.60666137 6.167851472 4.733125516 4.505956519 5.996920044 5.229028859 5.572898916 5.755260975 5.387446834 CER(22:0) 2.046270392 1.933677715 2.647138156 1.9311343 2.796004549 2.062074837 2.030764954 2.558623186 2.195764399 2.882180569 2.027196474 1.993868637 2.063423711 1.97435627 1.998470979 2.120413642 2.654393921 2.729062774 1.784161579 1.921694196 1.882209165 2.541868359 1.717862104 1.805053712 2.66829444 2.131437102 2.1972006 1.979141006 CER(24:0) 4.901464834 4.045514635 7.800393715 4.569262732 6.36288655 4.161104716 4.668349731 5.612392978 4.544454125 7.881483113 4.417944238 4.327773283 4.405626737 4.4207006 4.270621196 4.156781209 5.710501675 7.196568584 4.167684728 4.542394056 4.252680869 5.185820718 3.845578506 3.95085347 7.401006118 4.355819172 4.404695112 4.020224607 CER(24:1) 6.469888809 6.323322822 4.757479088 6.393047623 4.544071609 5.527769563 5.902654796 4.085132061 5.517130453 4.994458928 6.081760131 6.160563902 6.145068786 6.175153752 5.547705142 5.571543292 4.107742321 4.513415855 5.593454376 6.056227986 6.100701561 3.947775839 5.294149636 5.968747826 4.579068578 5.439159264 5.877303122 5.793313588 DAG(16:0_18:1) 24.61363752 27.24966872 18.18926472 21.41201313 17.39246993 20.22393085 23.38079138 18.0397496 21.1000689 20.05809617 21.60977941 26.82596254 22.32812234 22.12822854 21.05633757 20.79392736 18.54776386 18.53829584 19.39937216 22.1153094 29.16351151 17.89865317 19.58200376 27.89162283 17.32594186 21.0470536 20.77113698 20.99699566 DAG(18:1_18:1) 27.96706556 29.59990498 12.59878188 22.50904116 13.63106995 19.1721043 25.93544771 13.76028664 20.82749471 12.95514178 22.57543425 28.89746505 26.10758499 26.14649957 20.85459476 22.79639526 14.81370119 12.89543401 22.25825244 25.21971765 33.79062944 13.40436424 21.90579528 32.6458667 12.060568 21.28771397 25.54554077 23.55070697 HCER(16:0) 8.766395048 9.13438126 2.848713254 8.660944024 4.493024465 6.222444279 7.22936188 4.158494204 6.296543623 3.281498216 8.41627883 9.676795709 7.329302041 8.013661041 6.018530619 6.89851477 4.249002263 2.934596912 7.566536551 7.958607092 9.389164691 3.759573106 7.532237195 8.524929774 2.806786243 6.035639446 7.292771333 7.394749283 HCER(22:0) 4.351986112 4.012946307 3.148943148 4.115719907 4.439499684 3.494905965 3.966689001 4.345895267 3.749397234 3.636089447 4.23592681 4.175335428 3.918766333 4.069594136 3.634093279 3.942139057 4.280640015 3.338871407 3.78522833 3.948221503 4.085735286 4.127413471 3.662954263 3.651509725 3.144976152 3.673542839 4.148188313 3.78102589 HCER(24:0) 10.085598 9.217442388 7.969086735 9.967316324 9.639339563 7.361966278 8.330081517 8.818831614 7.63507117 8.991811345 10.18587957 10.45719162 8.651823849 9.349798892 7.558595083 7.808713771 8.912655386 8.336546725 9.293077296 9.159908857 10.15651195 8.65259936 9.092668411 8.989927376 7.990053876 7.340541766 8.540686136 8.443448463 HCER(24:1) 10.12113953 10.58978157 3.88511546 10.27252063 4.7879731 7.024089619 7.97599661 4.690470404 7.076437116 4.687321481 10.88276072 11.46178187 8.760534528 9.574873683 6.632176945 7.727973098 4.74766264 4.050128761 9.815983254 9.580856345 11.53097967 4.565727044 9.576296779 10.11324134 3.939005215 7.032647767 8.776826718 8.965959522 TAG44:0-FA14:0 1.473600952 0.877526271 0.922054496 1.539981571 1.697014767 1.612435962 1.059740258 2.159173368 1.358879312 1.013597106 0.936070386 1.117497292 1.20471975 1.834024678 1.895648189 1.150171191 0.896052859 0.879120085 1.357171239 0.892012671 1.09565149 0.889022086 2.087827466 1.826212079 1.192452543 TAG44:0-FA16:0 1.345368129 0.835273975 0.874665726 1.384490415 1.613133751 1.309386857 1.120637352 1.76950978 1.127767969 0.937294219 0.990033482 1.145975329 1.696294876 1.398339297 1.087990313 0.898962893 1.16949175 0.847884154 1.09119277 0.958042365 1.946103648 1.396040083 1.085115595 TAG46:0-FA14:0 1.899525384 1.282413136 1.699399038 1.422284239 2.228377913 2.536567367 2.049411714 1.850633742 3.020444382 1.874030303 1.472279039 1.355648453 1.941318074 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1.494741725 1.919238866 1.132657589 TAG56:7-FA22:6 3.009257886 1.769071443 3.566810726 2.201002588 4.93525137 3.608959484 4.259191019 4.878012861 3.707688387 3.566840698 2.108325611 1.789695313 4.446754629 2.942143212 3.520475919 4.307723822 4.590069938 3.240109992 1.836158652 2.718562898 1.628468184 4.458710305 1.864145319 1.657190745 3.291737739 3.398924838 4.110407522 2.684627453 TAG56:8-FA22:6 1.590866038 0.863457239 1.052086099 1.051497528 1.500171591 1.442331235 2.009190153 1.458851617 1.555774024 1.118763511 1.01580962 0.877446172 1.942320085 1.340895125 1.562624166 1.916868528 1.589351129 1.031286493 0.882642948 1.322915019 0.838009916 1.469380887 0.907930665 0.804759428 0.980912557 1.405092415 1.825763434 1.183354688 TAG58:2-FA18:1 3.349622387 1.930435673 1.733820339 2.280272017 3.080999183 3.484809723 4.227216045 2.945243961 3.786082732 1.806129952 2.26431888 1.952982349 4.481098709 3.320600286 3.582939079 4.384246232 3.064219246 1.656661342 1.939886415 3.174119423 1.896290239 2.922062652 1.834092956 1.762742162 1.588665358 3.417988491 4.335784605 2.943633329 TAG58:3-FA18:1 4.083465336 2.54298725 1.12366625 2.838512239 2.501357061 4.144301985 5.268547333 2.497162821 4.435111494 1.351947126 2.856172828 2.513596234 5.697586572 4.101262972 4.105210381 5.228851362 2.435175335 1.089164336 2.423424784 3.853530465 2.253586951 2.324722941 2.450816009 2.129021108 1.08510713 3.927548876 5.104988894 3.420476653 TAG58:5-FA18:1 2.408005917 1.201733427 0.989980159 1.317661431 2.284954732 2.666747592 4.404341323 2.256310375 2.8216582 1.022963648 1.306788368 1.131667815 4.752468716 2.475073094 2.652866466 4.338387741 2.319493948 0.911289062 1.131824732 2.242751228 1.157013515 2.231910598 1.143812963 1.175013568 0.92050903 2.573425964 4.130110904 2.089959727 TAG58:6-FA16:0 0.997381195 0.710579276 0.590956348 0.710267329 0.889538345 0.968126722 1.562090289 0.889931238 0.969981526 0.678768129 0.806006609 0.724611876 1.491549842 0.977638048 1.032559048 1.503240655 1.006253922 0.567263844 0.643220866 0.930152791 0.699669495 0.887041107 0.657156367 0.680093152 0.618737222 0.994012092 1.478872914 0.863489485 TAG58:6-FA18:0 1.101016189 0.65255689 0.968787847 0.73875753 1.926850095 1.416315393 1.724781447 1.992763567 1.4747612 1.033814228 0.800685936 0.631921039 1.786907578 1.045476364 1.381208445 1.735738817 1.967099735 0.934614174 0.634380557 1.031146195 0.643130407 1.810763498 0.690390745 0.618973449 0.931933344 1.417637468 1.730433294 0.968279541 TAG58:6-FA18:1 4.016541878 1.768349412 1.436210468 2.013750951 4.016884073 4.364555309 7.806229608 3.891837094 4.450424745 1.507801323 1.982079338 1.65524853 7.741519939 3.818853469 4.286153066 7.332320996 3.952547632 1.34261082 1.632455837 3.669975695 1.635139842 3.506425493 1.58514182 1.639789483 1.33838706 4.147045525 7.354661793 3.366966568 TAG58:6-FA20:4 0.909674018 0.629437468 0.703425195 0.63935758 1.124354165 1.064376753 1.33585892 1.086497927 1.134669295 0.735328679 0.658078593 0.578362384 1.423258453 0.861533566 1.118642426 1.320688864 1.09000107 0.642184891 0.608513814 0.880369062 0.557405111 1.013513453 0.593882405 0.566552203 0.694657804 1.044155163 1.288217259 0.766944097 TAG58:6-FA22:4 2.462161655 1.060148024 0.88972307 1.275987265 2.405440734 2.651045155 4.957101231 2.342575687 2.884748992 0.920231599 1.253781161 1.047631169 5.320763362 2.55975213 2.638666402 4.810870477 2.536265266 0.831915528 1.088034262 2.353362595 1.054737727 2.286311408 1.096930425 1.060581026 0.856444031 2.618745086 4.979382149 2.102005727 TAG58:6-FA22:5 1.684980225 0.862725581 1.327212174 0.979526643 3.055218292 2.203947422 2.864662042 3.040127687 2.175650388 1.407123084 0.990962076 0.785364725 2.962158337 1.610230114 2.008268286 2.674365182 3.049192425 1.262972737 0.834224577 1.383728303 0.80261153 2.850545683 0.867241768 0.825409563 1.271937143 2.02461934 2.678924478 1.40373903 TAG58:7-FA18:1 3.39338916 2.093975623 2.332864671 2.386194069 4.350469085 3.986994777 5.58418934 4.342071644 3.990261041 2.319767123 2.337979167 2.09717938 5.706981261 3.299145032 3.940495052 5.487260319 4.369748376 2.248564072 2.203327616 3.204308345 2.179560031 4.06741666 2.081139994 2.031507064 2.127320252 3.721827642 5.272490763 3.145978237 TAG58:7-FA22:5 2.487928605 1.21160118 1.360885511 1.449200853 3.515720765 2.922294783 4.426166253 3.484723263 2.970193835 1.48611401 1.387972972 1.150292312 4.488509552 2.436567369 2.891906872 4.238928855 3.627805823 1.312102542 1.218278531 2.125895361 1.158846843 3.174364046 1.119941462 1.131068967 1.289632108 2.735392725 4.203758074 2.117874176 TAG58:7-FA22:6 1.645293799 1.057510205 1.510288818 1.153501142 2.761618436 1.913843758 2.478929233 2.598253715 1.931331769 1.665741638 1.111830035 0.972058281 2.562712553 1.636346514 1.925532193 2.420559911 2.661399008 1.44714337 0.929297678 1.505330945 0.992680277 2.493036263 0.967796847 0.894375273 1.578521913 1.826229209 2.234950865 1.426990511 TAG58:8-FA22:6 2.569327162 1.600968259 1.535235909 1.785839698 2.985573349 2.63970647 3.822132283 3.005243402 2.660267775 1.589778351 1.724274988 1.526091595 3.651366737 2.522668054 2.602796826 3.422861753 2.902456506 1.473840355 1.461086452 2.352644837 1.458589015 2.676886335 1.408691212 1.49420342 1.515328077 2.322241679 3.43510881 2.259287955 TAG58:9-FA22:6 0.687656908 0.628359532 0.559358298 0.977917102 0.702387341 1.013132109 1.022946076 0.746363437 0.718473589 0.567609414 1.017612309 0.721414862 0.754946007 1.003858899 1.095176078 0.626702075 0.708528111 0.521331288 1.00042567 0.515277691 0.540235023 0.693161301 0.699319408 1.049454827 0.616322647 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Q1 Q3 CER(16:0) 538.6 264.4 CER(22:0) 622.7 264.4 CER(24:0) 650.8 264.4 CER(24:1) 648.8 264.4 DAG(16:0_18:1) 612.6 313.2 DAG(18:1_18:1) 638.4 339.3 HCER(16:0) 700.7 264.4 HCER(22:0) 784.9 264.4 HCER(24:0) 812.9 264.4 HCER(24:1) 810.9 264.4 TAG44:0-FA14:0 768.7 523.5 TAG44:0-FA16:0 768.7 495.4 TAG46:0-FA14:0 796.7 551.5 TAG46:0-FA16:0 796.7 523.4 TAG46:1-FA12:0 794.7 577.5 TAG46:1-FA14:0 794.7 549.5 TAG46:1-FA16:0 794.7 521.4 TAG46:1-FA16:1 794.7 523.4 TAG46:1-FA18:1 794.7 495.4 TAG46:2-FA16:1 792.7 521.4 TAG46:2-FA18:1 792.7 493.4 TAG47:1-FA16:1 808.7 537.4 TAG48:0-FA14:0 824.7 579.5 TAG48:0-FA16:0 824.7 551.4 TAG48:0-FA18:0 824.7 523.4 TAG48:1-FA14:0 822.7 577.5 TAG48:1-FA16:0 822.7 549.4 TAG48:1-FA16:1 822.7 551.4 TAG48:1-FA18:0 822.7 521.4 TAG48:1-FA18:1 822.7 523.4 TAG48:2-FA12:0 820.7 603.5 TAG48:2-FA14:0 820.7 575.5 TAG48:2-FA14:1 820.7 577.5 TAG48:2-FA16:0 820.7 547.4 TAG48:2-FA16:1 820.7 549.4 TAG48:2-FA18:1 820.7 521.4 TAG49:1-FA15:0 836.8 577.5 TAG49:1-FA16:0 836.8 563.5 TAG49:1-FA18:1 836.8 537.5 TAG49:2-FA16:1 834.8 563.5 TAG49:2-FA18:1 834.8 535.5 TAG50:0-FA16:0 852.8 579.5 TAG50:0-FA18:0 852.8 551.5 TAG50:1-FA14:0 850.8 605.6 TAG50:1-FA16:0 850.8 577.5 TAG50:1-FA16:1 850.8 579.5 TAG50:1-FA18:0 850.8 549.5 TAG50:1-FA18:1 850.8 551.5 TAG50:1-FA20:1 850.8 523.5 TAG50:2-FA14:0 848.8 603.6 TAG50:2-FA16:0 848.8 575.5 TAG50:2-FA16:1 848.8 577.5 TAG50:2-FA18:0 848.8 547.5 TAG50:2-FA18:1 848.8 549.5 TAG50:2-FA18:2 848.8 551.5 TAG50:3-FA14:0 846.8 601.6 TAG50:3-FA14:1 846.8 603.6 TAG50:3-FA16:0 846.8 573.5 TAG50:3-FA16:1 846.8 575.5 TAG50:3-FA18:1 846.8 547.5 TAG50:3-FA18:2 846.8 549.5 TAG51:1-FA16:0 864.8 591.5 TAG51:1-FA17:0 864.8 577.5 TAG51:1-FA18:0 864.8 563.5 TAG51:1-FA18:1 864.8 565.5 TAG51:2-FA15:0 862.8 603.5 TAG51:2-FA16:1 862.8 591.5 TAG52:0-FA16:0 880.8 607.5 TAG52:0-FA20:0 880.8 551.5 TAG52:1-FA16:0 878.8 605.5 TAG52:1-FA16:1 878.8 607.5 TAG52:1-FA18:0 878.8 577.5 TAG52:1-FA18:1 878.8 579.5 TAG52:1-FA20:0 878.8 549.5 TAG52:1-FA20:1 878.8 551.5 TAG52:2-FA14:0 876.8 631.6 TAG52:2-FA16:0 876.8 603.5 TAG52:2-FA16:1 876.8 605.5 TAG52:2-FA18:0 876.8 575.5 TAG52:2-FA18:1 876.8 577.5 TAG52:2-FA18:2 876.8 579.5 TAG52:2-FA20:1 876.8 549.5 TAG52:2-FA20:2 876.8 551.5 TAG52:3-FA16:0 874.8 601.5 TAG52:3-FA16:1 874.8 603.5 TAG52:3-FA18:1 874.8 575.5 TAG52:3-FA18:2 874.8 577.5 TAG52:3-FA20:2 874.8 549.5 TAG52:4-FA16:0 872.8 599.5 TAG52:4-FA16:1 872.8 601.5 TAG52:4-FA18:1 872.8 573.5 TAG52:4-FA18:2 872.8 575.5 TAG52:4-FA20:3 872.8 549.5 TAG52:4-FA20:4 872.8 551.5 TAG52:5-FA14:0 870.8 625.6 TAG52:5-FA20:4 870.8 549.5 TAG52:5-FA22:5 870.8 523.5 TAG52:6-FA22:6 868.8 523.5 TAG53:1-FA18:0 892.8 591.5 TAG53:2-FA16:0 890.8 617.5 TAG53:2-FA17:0 890.8 603.5 TAG54:0-FA16:0 908.8 635.5 TAG54:1-FA16:0 906.8 633.5 TAG54:1-FA18:0 906.8 605.5 TAG54:1-FA18:1 906.8 607.5 TAG54:1-FA20:0 906.8 577.5 TAG54:1-FA20:1 906.8 579.5 TAG54:2-FA16:0 904.8 631.5 TAG54:2-FA18:0 904.8 603.5 TAG54:2-FA18:1 904.8 605.5 TAG54:2-FA20:0 904.8 575.5 TAG54:2-FA20:1 904.8 577.5 TAG54:3-FA16:0 902.8 629.5 TAG54:3-FA16:1 902.8 631.5 TAG54:3-FA18:0 902.8 601.5 TAG54:3-FA18:1 902.8 603.5 TAG54:3-FA18:2 902.8 605.5 TAG54:3-FA20:1 902.8 575.5 TAG54:3-FA20:2 902.8 577.5 TAG54:4-FA16:0 900.8 627.5 TAG54:4-FA16:1 900.8 629.5 TAG54:4-FA18:0 900.8 599.5 TAG54:4-FA18:1 900.8 601.5 TAG54:4-FA18:2 900.8 603.5 TAG54:4-FA20:2 900.8 575.5 TAG54:4-FA20:3 900.8 577.5 TAG54:4-FA20:4 900.8 579.5 TAG54:4-FA22:4 900.8 551.5 TAG54:5-FA16:0 898.8 625.5 TAG54:5-FA16:1 898.8 627.5 TAG54:5-FA18:1 898.8 599.5 TAG54:5-FA20:4 898.8 577.5 TAG54:5-FA22:4 898.8 549.5 TAG54:5-FA22:5 898.8 551.5 TAG54:6-FA16:0 896.8 623.5 TAG54:6-FA16:1 896.8 625.5 TAG54:6-FA20:4 896.8 575.5 TAG54:6-FA22:5 896.8 549.5 TAG54:6-FA22:6 896.8 551.5 TAG54:7-FA22:6 894.8 549.5 TAG55:3-FA18:1 916.8 617.5 TAG56:1-FA16:0 934.9 661.6 TAG56:1-FA18:1 934.9 635.6 TAG56:2-FA16:0 932.9 659.6 TAG56:2-FA18:0 932.9 631.6 TAG56:2-FA20:0 932.9 603.6 TAG56:2-FA20:1 932.9 605.6 TAG56:3-FA16:0 930.8 657.5 TAG56:3-FA18:0 930.8 629.5 TAG56:3-FA18:1 930.8 631.5 TAG56:3-FA20:1 930.8 603.5 TAG56:4-FA16:0 928.8 655.5 TAG56:4-FA18:0 928.8 627.5 TAG56:4-FA18:1 928.8 629.5 TAG56:4-FA18:2 928.8 631.5 TAG56:4-FA20:1 928.8 601.5 TAG56:4-FA20:2 928.8 603.5 TAG56:4-FA20:3 928.8 605.5 TAG56:4-FA20:4 928.8 607.5 TAG56:4-FA22:4 928.8 579.5 TAG56:5-FA16:0 926.8 653.5 TAG56:5-FA18:0 926.8 625.5 TAG56:5-FA18:1 926.8 627.5 TAG56:5-FA20:3 926.8 603.5 TAG56:5-FA20:4 926.8 605.5 TAG56:5-FA22:4 926.8 577.5 TAG56:5-FA22:5 926.8 579.5 TAG56:6-FA16:0 924.8 651.5 TAG56:6-FA18:1 924.8 625.5 TAG56:6-FA20:4 924.8 603.5 TAG56:6-FA22:4 924.8 575.5 TAG56:6-FA22:5 924.8 577.5 TAG56:6-FA22:6 924.8 579.5 TAG56:7-FA16:0 922.8 649.5 TAG56:7-FA16:1 922.8 651.5 TAG56:7-FA22:5 922.8 575.5 TAG56:7-FA22:6 922.8 577.5 TAG56:8-FA22:6 920.8 575.5 TAG58:2-FA18:1 960.9 661.6 TAG58:3-FA18:1 958.9 659.6 TAG58:5-FA18:1 954.9 655.6 TAG58:6-FA16:0 952.8 679.5 TAG58:6-FA18:0 952.8 651.5 TAG58:6-FA18:1 952.8 653.5 TAG58:6-FA20:4 952.8 631.5 TAG58:6-FA22:4 952.8 603.5 TAG58:6-FA22:5 952.8 605.5 TAG58:7-FA18:1 950.8 651.5 TAG58:7-FA22:5 950.8 603.5 TAG58:7-FA22:6 950.8 605.5 TAG58:8-FA22:6 948.8 603.5 TAG58:9-FA22:6 946.8 601.5 METABOLITES_END #END