#METABOLOMICS WORKBENCH wongw24_20240814_140925 DATATRACK_ID:5107 STUDY_ID:ST003409 ANALYSIS_ID:AN005597 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 on with switching pos/neg polarity CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME Sciex QTRAP 6500+ with SelexION 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 1 with DMS on 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 on 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 SM(14:0) 4.681731061 3.432626567 2.937292338 3.697426821 3.275478224 3.802627232 3.619997851 3.209242811 3.596382619 2.970083827 3.421478342 3.572151199 3.779773902 3.763781899 3.700596332 3.441994113 3.014403135 2.755623265 3.265773831 3.6614417 3.229379859 2.933529187 3.113816046 3.111561663 2.595310042 3.481904233 3.405534369 3.490321326 SM(16:0) 99.39936609 83.11448863 89.61986939 88.02857174 88.67806638 94.37036263 86.88023204 83.6646756 95.49561011 92.51541839 85.9244352 88.91579191 92.47134808 89.7257351 92.01729467 83.01802264 81.77461014 85.06660624 78.70620054 84.7669844 82.69819935 76.08831609 75.72578762 81.37484415 80.89878021 89.66464045 86.8031674 83.25365693 SM(18:0) 8.594011151 6.156491122 6.782728244 7.135704394 7.860018134 8.70617616 8.415398469 7.106538504 9.160430199 6.711231931 6.953977925 6.596806137 8.769901805 7.861435586 8.792635611 7.896734299 7.263586921 6.39217172 6.371585665 7.428253333 5.827843506 6.798809845 5.967854316 5.904948195 5.946849979 8.696491332 8.630527084 7.319525564 SM(18:1) 1.818364691 1.338067331 1.605100377 1.462557857 1.894775582 1.601327041 1.788491688 1.564863147 1.690047107 1.594584493 1.358765156 1.327791062 1.792967905 1.6220278 1.712963196 1.740865866 1.556571873 1.568518227 1.257124131 1.595806529 1.31822099 1.493468688 1.180469195 1.272947576 1.420128113 1.66159904 1.844303765 1.45755115 SM(20:0) 9.815505837 7.17027376 8.016355524 8.722855934 10.66713603 10.46137465 10.20891091 9.702247229 10.55300753 8.021994016 8.412514324 7.364669456 9.317246433 9.601309894 10.50704613 9.440978379 9.399326078 7.530044224 7.645814745 8.596037752 7.006136478 8.589968767 7.213569194 6.614606356 7.338446987 10.53997297 9.96502103 8.240832291 SM(20:1) 1.318081515 1.049290238 1.182587227 1.131749943 1.437783557 1.217350685 1.438092378 1.234467886 1.274233312 1.156522108 1.12365133 1.029398906 1.230980167 1.118443376 1.235776149 1.400454127 1.264272844 1.019265219 1.013220803 1.045833091 1.003277709 1.150897427 0.948734533 0.900659603 1.042120488 1.240585478 1.323685623 1.075229839 SM(22:0) 19.0718815 16.3632027 31.48185619 18.9923217 30.12259895 20.5610501 19.51053739 26.47319429 21.21054913 31.17596828 19.04964629 16.99359896 18.46039454 18.79907636 20.48687814 18.49320628 27.0588312 28.99904377 17.14403592 17.40522748 15.63144629 25.42507346 15.96593437 15.17184142 28.00343906 20.41228604 18.67776994 16.6259645 SM(22:1) 6.910473305 5.459223414 7.817275324 6.136769919 8.52421116 6.751670809 7.298418082 7.788292598 7.012707554 8.222616129 5.989172529 5.648723403 7.021717911 6.328692473 6.647805725 6.593845748 7.83432772 7.323122716 5.640431747 5.757478381 5.219069318 7.411332681 5.310042249 5.079575191 7.217127558 6.860494315 6.895032044 5.657810492 SM(24:0) 40.4869705 32.19931144 95.56557079 40.04601194 74.66490328 45.28908665 35.79806784 67.64096355 46.50423155 95.38081361 38.08197385 32.36089285 35.71129915 37.94851598 44.35922193 34.97096794 69.36025391 87.46458573 35.31223294 36.02548235 31.14055556 64.21946851 34.28586427 30.26879127 85.37662013 44.9032919 34.75359682 33.87979319 SM(24:1) 62.22466784 50.78139805 60.7245139 63.38511043 51.90164103 60.61900994 52.98915362 46.04276454 62.52153665 61.52933963 59.91517366 54.6414415 55.81765091 57.54312341 58.21320112 53.70159485 48.72952645 56.87901164 55.34642946 54.66510449 52.72438401 44.42779158 53.09456743 49.28385476 54.08839003 59.703889 52.50997514 52.79027401 SM(26:0) 14.34160289 9.737598477 40.67512947 12.39683875 37.75303066 19.36233683 13.11660045 34.30726854 20.29442363 41.99760247 12.15011771 9.875950191 13.71982457 12.74500762 18.95320147 13.1013759 35.17500328 39.07102545 11.35090601 12.35896353 9.550519325 32.42081069 10.38801127 9.229329068 36.78204447 19.63877972 12.87708494 11.93261251 SM(26:1) 26.6392169 19.09465397 27.74298307 24.8470189 31.61140611 33.1631781 25.16480815 29.60992818 34.55394852 28.13795472 22.94150127 19.96139481 26.60052951 24.70123413 32.61463509 24.9800096 30.35786056 26.56799924 21.43813791 23.5918513 19.23202178 27.08782841 20.25020513 18.26044587 25.53153029 33.22812732 24.44189582 22.00896961 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Q1 Q3 SM(14:0) 675.5 184.1 SM(16:0) 703.6 184.1 SM(18:0) 731.6 184.1 SM(18:1) 729.6 184.1 SM(20:0) 759.6 184.1 SM(20:1) 757.6 184.1 SM(22:0) 787.7 184.1 SM(22:1) 785.7 184.1 SM(24:0) 815.7 184.1 SM(24:1) 813.7 184.1 SM(26:0) 843.7 184.1 SM(26:1) 841.7 184.1 METABOLITES_END #END