#METABOLOMICS WORKBENCH jpeterso_20200820_081434 DATATRACK_ID:2132 STUDY_ID:ST001451 ANALYSIS_ID:AN002426 PROJECT_ID:PR000997
VERSION             	1
CREATED_ON             	August 25, 2020, 12:07 pm
#PROJECT
PR:PROJECT_TITLE                 	ACSL1 role in conjugated PUFA metabolism
PR:PROJECT_TYPE                  	MS quantitative lipidomic study
PR:PROJECT_SUMMARY               	Ferroptosis is associated with lipid hydroperoxides generated by oxidation of
PR:PROJECT_SUMMARY               	polyunsaturated acyl chains. Lipid hydroperoxides are reduced by glutathione
PR:PROJECT_SUMMARY               	peroxidase 4 (GPX4) and GPX4 inhibitors induce ferroptosis. However, the
PR:PROJECT_SUMMARY               	therapeutic potential of triggering ferroptosis in cancer cells with
PR:PROJECT_SUMMARY               	polyunsaturated fatty acids is unknown. We identified conjugated linoleates
PR:PROJECT_SUMMARY               	including α-eleostearate (αESA) as novel ferroptosis inducers. αESA did not
PR:PROJECT_SUMMARY               	alter GPX4 activity but was incorporated into cellular lipids and promoted lipid
PR:PROJECT_SUMMARY               	peroxidation and cell death in diverse cancer cell types. αESA-triggered death
PR:PROJECT_SUMMARY               	was mediated by acyl-CoA synthetase long-chain isoform 1, which promoted αESA
PR:PROJECT_SUMMARY               	incorporation into neutral lipids including triacylglycerols. Interfering with
PR:PROJECT_SUMMARY               	triacylglycerol biosynthesis suppressed ferroptosis triggered by αESA.
PR:INSTITUTE                     	Fox Chase Cancer Center
PR:LAST_NAME                     	Peterson
PR:FIRST_NAME                    	Jeffrey
PR:ADDRESS                       	333 Cottman Avenue, Philadelphia, PA, 19111, USA
PR:EMAIL                         	Jeffrey.peterson@fccc.edu
PR:PHONE                         	215-728-3568
PR:FUNDING_SOURCE                	DOD, NIH
PR:PUBLICATIONS                  	in process
PR:CONTRIBUTORS                  	Valarian Kagan
#STUDY
ST:STUDY_TITLE                   	Eleostearic acid effects on TAGs and oxLipids
ST:STUDY_SUMMARY                 	Quantification of lipid species from cultured human MDA-MB-231 and BT549 cells
ST:STUDY_SUMMARY                 	with or without siRNA knockdown of ACSL1 and treated or not with eleostearic
ST:STUDY_SUMMARY                 	acid
ST:INSTITUTE                     	Fox Chase Cancer Center
ST:LAST_NAME                     	Peterson
ST:FIRST_NAME                    	Jeffrey
ST:ADDRESS                       	333 Cottman Avenue Philadelphia, PA 19111
ST:EMAIL                         	Jeffrey.peterson@fccc.edu
ST:PHONE                         	215-728-3568
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Female
#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           	BT549	Nov5_2018_015	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_015.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_016	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_016.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_017	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_017.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_018	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_018.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_019	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_019.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_020	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_020.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_021	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_021.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_022	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_022.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_023	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_023.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_024	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_024.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_025	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_025.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_026	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_026.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_027	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_027.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_028	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_028.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_029	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_029.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_030	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_030.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_031	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Nov5_2018_031.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_032	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_032.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_033	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_033.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_034	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_034.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_035	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_035.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_036	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_036.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Nov5_2018_037	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Nov5_2018_037.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_027	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_027.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_029	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_029.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_031	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_031.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_033	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_033.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_035	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_035.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_037	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_037.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_039	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_039.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_041	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_041.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_043	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_043.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_045	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_045.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_047	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_047.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_049	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_049.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_051	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_051.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_053	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_053.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_055	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_055.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_057	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_057.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_059	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_059.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_061	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	RAW_FILE_NAME=Jun17_2020_061.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_063	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_063.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_065	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_065.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_067	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_067.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_069	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_069.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_071	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_071.RAW
SUBJECT_SAMPLE_FACTORS           	BT549	Jun17_2020_073	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	RAW_FILE_NAME=Jun17_2020_073.RAW
#COLLECTION
CO:COLLECTION_SUMMARY            	BT-549 cells were transfected with ACSL1 or non-targeting siRNA 72 hours prior
CO:COLLECTION_SUMMARY            	to incubation with 25 uM alpha eleostearic acid or vehicle (methanol) for 8
CO:COLLECTION_SUMMARY            	hours. After 8 hours, cells (~4-6 x 106 per replicate) were trypsinized,
CO:COLLECTION_SUMMARY            	collected, washed once with phosphate-buffered saline, and frozen in liquid
CO:COLLECTION_SUMMARY            	nitrogen.
CO:SAMPLE_TYPE                   	Breast cancer cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were treated in complete culture medium with 25uM alpha eleostearic acid
TR:TREATMENT_SUMMARY             	or methanol (vehicle control) for eight hours
TR:TREATMENT_COMPOUND            	alpha eleostearic acid
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cells were re-suspended in 25 mM HEPES buffer (pH 7.4) containing 200 μM DTPA
SP:SAMPLEPREP_SUMMARY            	and sonicated.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Triacylglycerols
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Phenomenex Luna Silica (150 x 1.0mm , 3um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Kagan
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	TAG cations were formed through molecular ammonium adduction (+NH4). Analysis
MS:MS_COMMENTS                   	was performed at a resolution of 140,000 for the full MS scan and 17,500 for the
MS:MS_COMMENTS                   	MS2 scan in a data-dependent mode. The scan range for MS analysis was 300–1200
MS:MS_COMMENTS                   	m/z with a maximum injection time of 128 ms using one microscan. A maximum
MS:MS_COMMENTS                   	injection time of 500 ms was used for MS2 (high energy collisional dissociation
MS:MS_COMMENTS                   	(HCD)) analysis with collision energy set to 24. An isolation window of 1.0 Da
MS:MS_COMMENTS                   	was set for the MS and MS2 scans. Capillary spray voltage was set at 4.5 kV, and
MS:MS_COMMENTS                   	capillary temperature was 320 °C. Sheath gas was set to eight arbitrary units
MS:MS_COMMENTS                   	and the S-lens Rf level was set to 60. Standards for TAGs and their oxygenated
MS:MS_COMMENTS                   	metabolites were from Avanti Polar Lipids and Cayman Chemicals.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmol/mg
MS_METABOLITE_DATA_START
Samples	Jun17_2020_027	Jun17_2020_031	Jun17_2020_035	Jun17_2020_039	Jun17_2020_043	Jun17_2020_047	Jun17_2020_051	Jun17_2020_055	Jun17_2020_059	Jun17_2020_063	Jun17_2020_067	Jun17_2020_071
Factors	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	siRNA:Control | Treatment (8hrs):Vehicle (methanol)	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	siRNA:Control | Treatment (8hrs):eleostearic acid (25µM)	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	siRNA:ACSL1 | Treatment (8hrs):Vehicle (methanol)	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)	siRNA:ACSL1 | Treatment (8hrs):eleostearic acid (25µM)
TG(42:0)	2.74	2.66	2.33	2.84	2.16	2.17	1.35	1.24	1.65	1.26	1.41	1.46
TG(44:0)	17.15	17.46	15.48	9.95	8.78	9.26	10.02	10.18	11.93	6.39	7.45	7.60
TG(46:0)	51.68	54.72	49.79	32.87	28.36	30.67	37.78	37.32	42.11	20.32	24.51	23.81
TG(48:1)	312.47	332.76	296.22	214.04	163.07	188.01	183.25	190.78	210.46	104.57	125.09	115.71
TG(48:0)	93.92	104.26	93.61	80.23	66.17	74.73	80.81	84.02	85.58	58.22	70.04	66.82
TG(50:7)	0.27	0.56	0.29	8.85	1.04	1.08	0.27	0.45	0.62	46.37	53.74	45.97
TG(50:6)	4.25	3.85	3.64	684.53	550.08	647.81	4.04	3.87	3.66	257.82	315.16	261.11
TG(50:5)	18.80	16.74	14.67	275.78	193.20	242.92	11.75	13.35	12.29	109.16	134.77	123.41
TG(50:4)	81.71	90.03	73.91	945.09	747.00	874.45	42.36	38.12	47.45	416.06	517.95	492.70
TG(50:3)	342.86	278.51	323.99	230.76	157.93	203.14	159.14	158.84	184.36	112.42	124.28	222.81
TG(50:2)	724.32	762.99	711.00	540.81	394.44	465.53	410.95	393.52	443.32	270.59	303.12	283.74
TG(50:1)	716.17	677.93	685.20	559.72	390.17	466.67	453.65	469.00	553.92	323.27	360.87	330.68
TG(50:0)	83.23	87.44	81.71	70.25	56.27	60.37	65.05	64.13	72.99	45.85	59.38	30.68
TG(52:9)	0.27	0.25	0.28	238.69	219.26	214.45	0.24	0.29	0.30	93.05	119.80	111.26
TG(52:8)	1.18	0.78	0.84	93.21	75.81	83.58	0.64	0.57	0.76	53.52	64.61	82.14
TG(52:7)	11.11	10.47	9.36	1179.94	891.92	1111.89	7.17	6.95	8.61	458.15	565.41	510.86
TG(52:6)	28.05	48.06	38.01	1629.11	1423.87	1523.95	38.18	36.68	37.58	878.83	1054.58	923.95
TG(52:5)	131.93	121.07	115.89	1449.35	1081.71	1307.69	96.38	100.27	111.68	704.17	650.34	795.89
TG(50:6)+2O	34.36	37.21	34.62	30.05	26.23	33.49	38.06	36.76	47.72	31.13	34.32	36.99
TG(52:4)	353.27	357.98	327.30	1981.01	1611.37	1819.14	225.53	209.29	203.13	973.96	1194.83	1029.60
TG(52:3)	867.27	943.41	876.28	749.04	492.80	620.26	527.63	519.35	593.61	393.66	492.23	449.63
TG(52:2)	1811.33	1905.91	1737.65	1348.57	918.83	1140.77	1163.62	1175.21	1230.19	740.08	813.57	776.03
TG(52:9)+1O	1.03	1.45	0.67	2.90	1.57	2.08	0.80	1.06	0.83	1.14	1.05	0.78
TG(50:3)+2O	0.03	0.03	0.03	0.09	0.08	0.03	0.03	0.03	0.03	0.19	0.22	0.25
TG(52:1)	711.62	648.15	628.08	412.12	303.92	390.58	473.13	471.29	530.32	274.09	344.82	327.22
TG(50:2)+2O	0.27	0.28	0.16	0.20	0.19	0.21	0.14	0.13	0.20	0.12	0.10	0.15
TG(52:0)	25.85	36.97	32.22	20.91	16.79	18.28	29.42	29.25	32.10	15.25	20.82	18.00
TG(54:12)	0.25	0.17	0.32	2.08	2.30	2.33	0.31	0.50	0.86	1.58	1.70	2.37
TG(54:11)	0.23	0.36	0.35	3.39	3.41	3.41	0.25	0.32	0.35	3.06	2.35	2.86
TG(54:10)	0.37	0.31	0.35	52.46	46.16	50.56	0.21	0.22	0.26	22.45	26.62	27.09
TG(54:9)	3.14	2.16	2.12	1137.14	998.26	1044.53	2.32	2.43	3.07	460.99	560.97	559.33
TG(50:4)+3O	0.40	0.26	0.25	0.35	0.28	0.33	0.34	0.49	0.41	0.42	0.41	0.53
TG(54:8)	16.24	14.63	15.16	550.50	436.31	505.62	10.93	11.68	14.18	310.11	373.40	362.53
TG(54:7)	120.71	111.14	109.33	2117.36	1853.48	2112.42	83.20	89.19	108.79	1355.69	1512.61	1504.64
TG(50:10)+4O	0.30	0.27	0.21	0.31	0.21	0.22	0.23	0.28	0.24	0.28	0.20	0.24
TG(54:6)	196.00	178.97	175.09	1459.12	1235.25	1457.61	140.00	151.83	180.28	769.39	1034.86	945.18
TG(54:5)	347.73	319.32	358.32	1728.29	1483.16	1579.81	231.64	192.68	280.20	1044.70	1205.93	1026.10
TG(54:4)	555.48	613.87	586.92	1431.78	869.50	1201.66	457.49	436.17	526.96	821.94	1005.38	906.33
TG(54:3)	1216.00	1297.29	1267.65	1049.11	696.68	977.57	853.00	834.91	960.04	758.01	724.61	679.93
TG(50:6)+4O	0.28	0.26	0.19	0.25	0.21	0.28	0.26	0.36	0.36	0.12	0.23	0.29
TG(54:10)+1O	0.68	0.96	0.60	0.78	0.58	0.82	0.27	0.50	0.55	0.65	0.36	1.00
TG(54:2)	929.84	856.28	661.11	661.11	460.51	625.06	677.17	635.71	784.33	442.15	531.05	495.47
TG(50:5)+4O	0.33	0.20	0.59	0.22	0.25	0.18	0.49	0.35	0.30	0.82	0.96	0.85
TG(54:1)	128.99	68.81	124.15	79.77	59.86	76.69	122.44	112.32	130.37	63.83	80.26	67.19
TG(50:4)+4O	1.17	1.60	1.61	1.11	1.44	0.90	1.25	1.87	2.52	1.11	1.15	1.61
TG(54:8)+1O	0.59	0.65	0.57	0.85	0.75	1.16	0.45	0.46	0.75	0.87	1.27	1.09
TG(54:0)	25.62	25.38	25.72	15.90	11.32	15.27	23.96	22.53	25.73	12.31	15.72	13.32
TG(56:12)	0.21	0.26	0.25	52.63	51.66	52.04	0.25	0.22	0.31	33.99	39.76	44.07
TG(56:11)	0.23	0.26	0.16	103.36	100.95	102.50	0.21	0.30	0.40	55.71	67.30	68.99
TG(56:10)	4.43	4.24	3.87	322.03	278.95	309.84	4.92	4.83	6.48	145.89	213.89	208.69
TG(54:11)+2O	1.82	1.13	2.99	2.17	2.89	3.00	3.68	4.63	4.46	4.00	4.15	4.79
TG(56:9)	21.79	20.43	19.28	579.61	548.36	711.65	22.99	19.53	28.49	290.25	353.36	275.51
TG(54:10)+2O	4.84	4.13	5.33	3.91	3.94	3.74	5.14	6.38	7.77	4.30	4.74	4.94
TG(56:8)	152.38	142.74	136.03	641.73	544.33	602.88	119.19	121.62	144.03	455.76	564.53	561.15
TG(56:7)	479.96	479.87	433.47	918.48	769.83	966.02	389.27	383.08	431.21	570.88	750.70	673.59
TG(56:6)	384.69	392.70	363.18	580.22	509.53	608.34	295.28	314.04	330.16	480.43	507.76	491.33
TG(56:5)	400.55	396.13	380.95	714.18	522.81	635.72	345.95	327.97	379.34	497.80	555.04	558.73
TG(56:4)	372.47	383.23	318.09	433.65	304.81	380.94	258.94	236.91	290.25	289.91	331.65	302.77
TG(52:7)+4O	0.36	0.62	0.56	0.21	0.24	0.35	0.49	0.36	0.74	0.25	0.38	0.35
TG(56:3)	431.85	414.19	410.69	372.18	233.55	319.24	310.86	291.81	352.32	222.64	281.74	282.72
TG(56:2)	146.80	139.41	141.65	101.58	66.20	93.11	119.12	112.61	128.21	40.28	87.58	75.67
TG(56:1)	28.13	31.30	28.01	16.44	12.00	15.52	27.98	27.83	29.25	14.70	18.39	13.94
TG(56:8)+1O	0.21	0.14	0.13	0.24	0.15	0.15	0.21	0.16	0.20	0.19	0.16	0.23
TG(56:0)	1.99	2.30	2.11	1.36	1.14	1.13	1.17	2.06	1.87	1.29	1.49	1.32
TG(58:13)	0.20	0.24	0.17	6.20	5.48	6.01	0.14	0.15	0.18	4.28	4.59	5.06
TG(58:12)	1.20	1.28	1.35	124.22	108.19	116.70	1.01	1.07	1.49	80.24	95.35	98.22
TG(58:11)	6.76	5.69	5.20	194.30	163.51	193.23	5.86	5.64	6.25	16.66	19.45	19.95
TG(58:10)	26.06	26.85	23.42	325.95	283.97	321.16	26.18	28.41	32.83	270.05	321.03	358.11
TG(58:9)	94.44	92.11	81.86	459.71	408.81	504.67	88.21	93.32	105.20	374.58	440.37	450.05
TG(58:8)	293.64	315.84	282.85	326.32	265.13	327.72	255.93	246.40	282.07	295.84	323.89	334.85
TG(58:7)	327.06	293.82	293.58	413.63	315.59	369.76	284.74	268.05	247.99	367.21	346.45	386.63
TG(58:6)	187.63	208.35	197.07	228.47	192.21	244.18	178.89	199.33	207.70	220.59	243.66	241.46
TG(58:5)	176.83	170.78	175.38	237.95	170.24	221.03	140.73	133.83	164.77	171.21	198.74	185.67
TG(58:4)	120.33	125.10	113.62	157.68	107.66	140.22	94.97	91.10	112.13	104.55	154.00	119.04
TG(58:3)	103.77	100.67	95.78	77.86	49.10	59.99	80.14	70.55	94.42	53.36	63.47	67.47
TG(58:2)	77.34	82.78	76.06	26.36	17.93	39.19	70.47	69.68	74.53	34.16	45.47	35.33
TG(60:15)	0.10	0.10	0.10	2.57	2.33	2.79	0.10	0.10	0.13	3.23	3.84	4.36
TG(58:1)	25.73	27.36	27.64	15.39	9.36	12.13	25.90	25.67	27.40	10.38	14.56	13.24
TG(60:14)	0.18	0.16	0.18	7.29	7.06	7.49	0.20	0.15	0.25	7.26	8.66	9.94
TG(58:0)	1.14	1.55	1.23	0.79	0.75	0.76	1.26	1.08	0.72	0.59	1.10	0.80
TG(60:13)	2.44	2.62	2.38	22.90	20.55	21.08	2.60	2.45	2.80	17.25	22.76	24.35
TG(60:12)	7.36	7.31	6.98	53.00	47.11	53.61	6.94	6.64	8.50	41.45	53.36	62.54
TG(60:11)	45.90	41.25	38.53	64.08	78.08	81.00	40.20	40.45	50.00	56.44	86.28	82.51
TG(60:10)	64.87	53.53	58.91	112.87	63.72	122.97	56.84	64.58	77.54	117.27	141.52	141.29
TG(60:9)	59.78	69.11	59.77	112.33	107.06	111.48	64.59	71.48	72.75	105.29	104.09	129.51
TG(60:8)	118.86	124.72	117.25	122.24	98.99	120.33	113.70	115.86	141.47	127.87	159.66	150.57
TG(60:7)	79.25	83.12	76.38	103.05	104.61	124.44	86.59	80.85	83.08	124.57	132.95	125.97
TG(60:6)	68.48	69.86	68.00	85.95	76.96	91.66	70.64	68.01	86.48	87.79	79.90	99.09
TG(60:5)	49.62	47.03	45.91	96.63	69.78	88.72	49.10	40.25	59.20	72.68	79.69	78.32
TG(60:4)	28.39	41.29	38.72	49.60	39.14	49.30	41.08	38.42	43.99	38.30	54.10	52.33
TG(60:3)	80.32	84.26	84.19	53.31	33.10	43.47	80.16	77.40	90.02	41.17	55.27	49.22
TG(60:2)	72.15	72.65	69.54	44.76	25.37	32.64	75.38	64.28	83.11	32.30	41.39	32.98
TG(62:15)	0.19	0.14	0.19	5.98	5.31	5.96	0.12	0.18	0.17	5.53	6.72	7.15
TG(60:1)	15.25	16.67	16.22	8.46	6.67	8.44	16.34	18.00	16.74	7.22	10.09	6.75
TG(62:14)	1.84	1.70	1.73	15.40	13.20	14.73	2.01	1.86	2.30	13.92	14.59	18.69
TG(62:13)	17.18	16.40	15.21	22.83	21.85	18.46	16.96	12.87	20.48	20.41	35.46	36.04
TG(62:12)	30.77	28.58	27.62	39.55	32.44	40.61	30.50	31.71	37.07	40.55	50.03	55.43
TG(62:11)	33.26	33.00	30.60	34.96	27.21	30.88	35.08	36.46	41.81	32.48	41.77	44.39
TG(62:10)	24.16	25.43	24.45	30.08	29.48	34.35	28.89	26.72	35.64	39.17	42.05	47.39
TG(62:9)	26.42	26.72	24.43	40.50	33.33	39.90	30.72	30.65	34.63	44.38	51.66	52.51
TG(62:8)	39.06	35.74	34.81	43.40	33.35	35.74	41.01	37.72	45.84	42.48	50.29	47.77
TG(62:7)	41.19	39.00	30.92	59.15	48.80	57.15	45.93	38.44	58.42	54.45	65.13	55.49
TG(62:6)	24.42	25.39	24.57	35.53	24.02	29.19	32.01	29.10	36.64	30.10	35.07	28.96
TG(62:5)	21.03	22.41	22.04	41.12	29.45	36.53	24.84	25.54	28.74	33.68	30.60	36.71
TG(62:4)	25.24	27.52	26.41	23.07	16.74	16.64	29.20	26.72	32.68	18.50	23.43	24.58
TG(62:3)	60.87	60.44	56.15	37.69	23.29	28.81	58.26	53.57	62.60	31.10	36.48	20.41
TG(62:2)	24.67	24.84	26.86	15.44	10.06	14.33	28.38	27.20	28.47	13.06	16.82	13.31
TG(64:15)	0.84	0.92	0.76	2.21	1.84	2.30	1.17	1.15	1.35	2.68	3.09	3.54
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
TG(42:0)
TG(44:0)
TG(46:0)
TG(48:1)
TG(48:0)
TG(50:7)
TG(50:6)
TG(50:5)
TG(50:4)
TG(50:3)
TG(50:2)
TG(50:1)
TG(50:0)
TG(52:9)
TG(52:8)
TG(52:7)
TG(52:6)
TG(52:5)
TG(50:6)+2O
TG(52:4)
TG(52:3)
TG(52:2)
TG(52:9)+1O
TG(50:3)+2O
TG(52:1)
TG(50:2)+2O
TG(52:0)
TG(54:12)
TG(54:11)
TG(54:10)
TG(54:9)
TG(50:4)+3O
TG(54:8)
TG(54:7)
TG(50:10)+4O
TG(54:6)
TG(54:5)
TG(54:4)
TG(54:3)
TG(50:6)+4O
TG(54:10)+1O
TG(54:2)
TG(50:5)+4O
TG(54:1)
TG(50:4)+4O
TG(54:8)+1O
TG(54:0)
TG(56:12)
TG(56:11)
TG(56:10)
TG(54:11)+2O
TG(56:9)
TG(54:10)+2O
TG(56:8)
TG(56:7)
TG(56:6)
TG(56:5)
TG(56:4)
TG(52:7)+4O
TG(56:3)
TG(56:2)
TG(56:1)
TG(56:8)+1O
TG(56:0)
TG(58:13)
TG(58:12)
TG(58:11)
TG(58:10)
TG(58:9)
TG(58:8)
TG(58:7)
TG(58:6)
TG(58:5)
TG(58:4)
TG(58:3)
TG(58:2)
TG(60:15)
TG(58:1)
TG(60:14)
TG(58:0)
TG(60:13)
TG(60:12)
TG(60:11)
TG(60:10)
TG(60:9)
TG(60:8)
TG(60:7)
TG(60:6)
TG(60:5)
TG(60:4)
TG(60:3)
TG(60:2)
TG(62:15)
TG(60:1)
TG(62:14)
TG(62:13)
TG(62:12)
TG(62:11)
TG(62:10)
TG(62:9)
TG(62:8)
TG(62:7)
TG(62:6)
TG(62:5)
TG(62:4)
TG(62:3)
TG(62:2)
TG(64:15)
METABOLITES_END
#END