#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