#METABOLOMICS WORKBENCH rjfowle_20241110_175916 DATATRACK_ID:5363 STUDY_ID:ST003572 ANALYSIS_ID:AN005867 PROJECT_ID:PR002203
VERSION             	1
CREATED_ON             	November 12, 2024, 6:35 pm
#PROJECT
PR:PROJECT_TITLE                 	Dietary fructose enhances tumor growth indirectly via interorgan lipid transfer
PR:PROJECT_SUMMARY               	Fructose consumption has increased considerably over the past five decades,
PR:PROJECT_SUMMARY               	largely due to the widespread use of high-fructose corn syrup (HFCS) as a
PR:PROJECT_SUMMARY               	sweetener. It has been proposed that fructose promotes the growth of some tumors
PR:PROJECT_SUMMARY               	by serving as a direct fuel. Here, we show that fructose supplementation
PR:PROJECT_SUMMARY               	enhances tumor growth in animal models of melanoma, breast cancer, and cervical
PR:PROJECT_SUMMARY               	cancer without causing weight gain or insulin resistance. Interestingly, the
PR:PROJECT_SUMMARY               	cancer cells themselves were unable to use fructose readily as a nutrient
PR:PROJECT_SUMMARY               	because they did not express ketohexokinase-C (KHK-C). Primary hepatocytes did
PR:PROJECT_SUMMARY               	express KHK-C, resulting in fructolysis and the excretion of a variety of lipid
PR:PROJECT_SUMMARY               	species, including lysophosphatidylcholines (LPCs). In co-culture experiments,
PR:PROJECT_SUMMARY               	hepatocyte-derived LPCs were consumed by cancer cells and used to generate
PR:PROJECT_SUMMARY               	phosphatidylcholines (PCs), the major phospholipid of cell membranes. In vivo,
PR:PROJECT_SUMMARY               	HFCS supplementation increased several LPC species by >7-fold in serum.
PR:PROJECT_SUMMARY               	Administration of LPCs to mice was sufficient to increase tumor growth.
PR:PROJECT_SUMMARY               	Pharmacological inhibition of ketohexokinase had no direct effect on cancer
PR:PROJECT_SUMMARY               	cells, but it decreased circulating LPC levels and prevented fructose-mediated
PR:PROJECT_SUMMARY               	tumor growth in vivo. These findings reveal that fructose supplementation
PR:PROJECT_SUMMARY               	increases circulating nutrients such as LPCs, which can enhance tumor growth
PR:PROJECT_SUMMARY               	through a cell non-autonomous mechanism.
PR:INSTITUTE                     	Washington University in St. Louis
PR:DEPARTMENT                    	Chemistry
PR:LABORATORY                    	Gary Patti
PR:LAST_NAME                     	Fowle-Grider
PR:FIRST_NAME                    	Ronald
PR:ADDRESS                       	6101 Washington Blvd Unit 202, SAINT LOUIS, MO, 63112, USA
PR:EMAIL                         	rjfowle@wustl.edu
PR:PHONE                         	309-265-7545
#STUDY
ST:STUDY_TITLE                   	Dietary sugar supplementation in mice enhances the availability of many
ST:STUDY_TITLE                   	circulating lipids including lysophosphatidylcholines
ST:STUDY_SUMMARY                 	Sugar consumption is known to enhance de novo lipogenesis, but it is still not
ST:STUDY_SUMMARY                 	comprehensively known which lipid species are altered secondary to sugar
ST:STUDY_SUMMARY                 	consumption. To understand the effects of sugar consumption on circulating
ST:STUDY_SUMMARY                 	lipids, we supplemented C57BL/6 mice on a modified chow diet that contained no
ST:STUDY_SUMMARY                 	free sugars with either normal water, 10% glucose water, 10% fructose water, or
ST:STUDY_SUMMARY                 	20% HFCS water. A comparative analysis of the serum between the four groups
ST:STUDY_SUMMARY                 	revealed 128 lipids that had statistically significant changes among all four
ST:STUDY_SUMMARY                 	conditions. We observed that LPCs were a particularly altered lipid class among
ST:STUDY_SUMMARY                 	the lipids we detected. Notably, 16:1 and 18:1 LPCs were increased severalfold
ST:STUDY_SUMMARY                 	in either the 10% glucose, 10% fructose, or 20% HFCS conditions relative to the
ST:STUDY_SUMMARY                 	normal water condition.
ST:INSTITUTE                     	Washington University in St. Louis
ST:DEPARTMENT                    	Chemistry
ST:LABORATORY                    	Gary Patti
ST:LAST_NAME                     	Fowle-Grider
ST:FIRST_NAME                    	Ronald
ST:ADDRESS                       	5630 Pershing Ave
ST:EMAIL                         	rjfowle@wustl.edu
ST:PHONE                         	3092657545
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#FACTORS
#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           	-	Control serum 1	Sample source:Mouse serum | Mouse dietary treatment:normal water	RAW_FILE_NAME(Raw file name)=Control serum 1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Control serum 2	Sample source:Mouse serum | Mouse dietary treatment:normal water	RAW_FILE_NAME(Raw file name)=Control serum 2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Control serum 3	Sample source:Mouse serum | Mouse dietary treatment:normal water	RAW_FILE_NAME(Raw file name)=Control serum 3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Control serum 4	Sample source:Mouse serum | Mouse dietary treatment:normal water	RAW_FILE_NAME(Raw file name)=Control serum 4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Glucose serum 1	Sample source:Mouse serum | Mouse dietary treatment:glucose water	RAW_FILE_NAME(Raw file name)=Glucose serum 1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Glucose serum 2	Sample source:Mouse serum | Mouse dietary treatment:glucose water	RAW_FILE_NAME(Raw file name)=Glucose serum 2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Glucose serum 3	Sample source:Mouse serum | Mouse dietary treatment:glucose water	RAW_FILE_NAME(Raw file name)=Glucose serum 3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Glucose serum 4	Sample source:Mouse serum | Mouse dietary treatment:glucose water	RAW_FILE_NAME(Raw file name)=Glucose serum 4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	fructose serum 1	Sample source:Mouse serum | Mouse dietary treatment:fructose water	RAW_FILE_NAME(Raw file name)=fructose serum 1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	fructose serum 2	Sample source:Mouse serum | Mouse dietary treatment:fructose water	RAW_FILE_NAME(Raw file name)=fructose serum 2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	fructose serum 3	Sample source:Mouse serum | Mouse dietary treatment:fructose water	RAW_FILE_NAME(Raw file name)=fructose serum 3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	fructose serum 4	Sample source:Mouse serum | Mouse dietary treatment:fructose water	RAW_FILE_NAME(Raw file name)=fructose serum 4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	fructose serum 5	Sample source:Mouse serum | Mouse dietary treatment:fructose water	RAW_FILE_NAME(Raw file name)=fructose serum 5.mzXML
SUBJECT_SAMPLE_FACTORS           	-	HFCS serum 1	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	RAW_FILE_NAME(Raw file name)=HFCS serum 1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	HFCS serum 2	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	RAW_FILE_NAME(Raw file name)=HFCS serum 2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	HFCS serum 3	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	RAW_FILE_NAME(Raw file name)=HFCS serum 3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	HFCS serum 4	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	RAW_FILE_NAME(Raw file name)=HFCS serum 4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	HFCS serum 5	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	RAW_FILE_NAME(Raw file name)=HFCS serum 5.mzXML
SUBJECT_SAMPLE_FACTORS           	-	HFCS serum 6	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	RAW_FILE_NAME(Raw file name)=HFCS serum 6.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Whole blood was obtained from mice in all conditions at the endpoint of the
CO:COLLECTION_SUMMARY            	experiment via cardiac puncture and mice were sacrificed. Collected whole-blood
CO:COLLECTION_SUMMARY            	was placed on ice without anticoagulant for 20 minutes. The samples were
CO:COLLECTION_SUMMARY            	subsequently centrifuged at 6000 rpm for 10 minutes. Serum was then collected
CO:COLLECTION_SUMMARY            	and stored at -80 ºC until extraction for LC/MS analysis.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	We used LC/MS to profile lipid metabolites from the serum of mice on high-sugar
TR:TREATMENT_SUMMARY             	diets. For a control, mice were given regular facility water and fed a diet
TR:TREATMENT_SUMMARY             	resembling normal chow but without any fructose or free sugars. Animals on
TR:TREATMENT_SUMMARY             	high-sugar diets were fed the same chow but supplemented with 10% glucose water,
TR:TREATMENT_SUMMARY             	10% fructose water, or 20% HFCS water. All mice were on the indicated dietary
TR:TREATMENT_SUMMARY             	regimes for 6 weeks, after which mice were sacrificed and serum was obtained for
TR:TREATMENT_SUMMARY             	LC-MS analysis. The control group on normal water contain n=4 mice; the 10%
TR:TREATMENT_SUMMARY             	glucose water group had n=4 mice; the 10% fructose group had n=5 mice; the HFCS
TR:TREATMENT_SUMMARY             	group had n=6 mice. Each LC-MS sample analyzed represents the serum from just
TR:TREATMENT_SUMMARY             	one mouse of the indicated treatment group.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For extractions of mouse serum, 50 µL of serum was added to a Captiva EMR 96
SP:SAMPLEPREP_SUMMARY            	well plate (Agilent, Santa Clara, CA). Acetonitrile:methanol (1:1, 200 µL) with
SP:SAMPLEPREP_SUMMARY            	labeled internal standards was added to the plate and incubated for 1 minute on
SP:SAMPLEPREP_SUMMARY            	a plate shaker and at 4 °C for 10 minutes. Methaol:acetonitrile:water (2:2:1,
SP:SAMPLEPREP_SUMMARY            	150 µL) was added to the plate and eluted by using a positive pressure manifold
SP:SAMPLEPREP_SUMMARY            	into a collection plate. The Captiva EMR 96-well plate was washed one additional
SP:SAMPLEPREP_SUMMARY            	time with methanol:acetonitrile:water (2:2:1) and eluted for polar metabolites.
SP:SAMPLEPREP_SUMMARY            	For nonpolar metabolites, a new collection plate was used, and eluted with 1:1
SP:SAMPLEPREP_SUMMARY            	methanol:methyl tert-butyl ether (MTBE). Eluted nonpolar metabolites were dried
SP:SAMPLEPREP_SUMMARY            	under a stream of N2 by a Biotage N2-dryer. Nonpolar metabolites were
SP:SAMPLEPREP_SUMMARY            	reconstituted in 1:1 isopropanol:methanol. A pooled-reference sample was
SP:SAMPLEPREP_SUMMARY            	prepared by mixing aliquots of all samples prior to extraction.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Samples were analyzed by using a HSS T3 column (Acquity; 150 × 2.1 mm, 1.8 μm)
CH:CHROMATOGRAPHY_SUMMARY        	interfaced with an Agilent 6545 QTOF. The LC system used was an Agilent 1290
CH:CHROMATOGRAPHY_SUMMARY        	Infinity II. Mobile-phase solvents had the following composition: A = 60%
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile, 40% water, 0.1% formic acid, 10 mM ammonium formate 2.5 μM
CH:CHROMATOGRAPHY_SUMMARY        	medronic acid and B = 90% 2-propanol, 10% acetonitrile, 0.1% formic acid, 10 mM
CH:CHROMATOGRAPHY_SUMMARY        	ammonium formate. The following linear gradient was used: 0-2 min, 30% B; 17
CH:CHROMATOGRAPHY_SUMMARY        	min, 75% B; 20 min, 85% B; 23-26 min, 100% B; 26 min, 30% B. Injection volumes
CH:CHROMATOGRAPHY_SUMMARY        	were 4 μL. The column compartment was maintained at 60 °C
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)
CH:SOLVENT_A                     	60% acetonitrile/40% water; 0.1% formic acid; 10 mM ammonium formate; 2.5 μM
CH:SOLVENT_A                     	medronic acid
CH:SOLVENT_B                     	90% 2-propanol/10% acetonitrile; 0.1% formic acid; 10 mM ammonium formate
CH:FLOW_GRADIENT                 	0-2 min, 30% B; 17 min, 75% B; 20 min, 85% B; 23-26 min, 100% B; 26 min, 30% B
CH:FLOW_RATE                     	0.25 mL/min
CH:COLUMN_TEMPERATURE            	60
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6545 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	LC/MS of nonpolar metabolites was performed by using a HSS T3 column (Acquity;
MS:MS_COMMENTS                   	150 × 2.1 mm, 1.8 μm) interfaced with an Agilent 6545 Q-TOF. The mass range
MS:MS_COMMENTS                   	was 120-1200 m/z. Instrument parameters were as follows: gas, 250°C at 11
MS:MS_COMMENTS                   	L/min; nebulizer pressure, 35 psi; sheath gas temperature, 300°C; sheath gas
MS:MS_COMMENTS                   	flow 12 L/min; VCap 3000 V; nozzle voltage 500 V; Fragmentor 160 V; Skimmer 65
MS:MS_COMMENTS                   	V. The instrument was operated in positive ionization mode for all samples
MS:MS_COMMENTS                   	analyzed.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	Control serum 1	Control serum 2	Control serum 3	Control serum 4	Glucose serum 1	Glucose serum 2	Glucose serum 3	Glucose serum 4	fructose serum 1	fructose serum 2	fructose serum 3	fructose serum 4	fructose serum 5	HFCS serum 1	HFCS serum 2	HFCS serum 3	HFCS serum 4	HFCS serum 5	HFCS serum 6
Factors	Sample source:Mouse serum | Mouse dietary treatment:normal water	Sample source:Mouse serum | Mouse dietary treatment:normal water	Sample source:Mouse serum | Mouse dietary treatment:normal water	Sample source:Mouse serum | Mouse dietary treatment:normal water	Sample source:Mouse serum | Mouse dietary treatment:glucose water	Sample source:Mouse serum | Mouse dietary treatment:glucose water	Sample source:Mouse serum | Mouse dietary treatment:glucose water	Sample source:Mouse serum | Mouse dietary treatment:glucose water	Sample source:Mouse serum | Mouse dietary treatment:fructose water	Sample source:Mouse serum | Mouse dietary treatment:fructose water	Sample source:Mouse serum | Mouse dietary treatment:fructose water	Sample source:Mouse serum | Mouse dietary treatment:fructose water	Sample source:Mouse serum | Mouse dietary treatment:fructose water	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water	Sample source:Mouse serum | Mouse dietary treatment:high fructose corn syrup (HFCS) water
ACar 10:0	455	0	0	368	1020	1187	550	1131	1282	904	1089	905	1522	2155	1587	1071	1235	905	698
ACar 10:1	3775	2463	3126	2804	2148	1476	1956	2239	3280	3274	2717	2831	2785	4064	3034	3587	3005	3328	3274
ACar 14:1	4003	5250	4475	9539	14408	20519	14353	12890	15346	11461	16998	14602	17138	25701	19035	16507	19772	16307	16804
ACar 16:0	2743	2397	2083	1875	4084	7396	3941	3966	2325	3936	2937	3117	3116	5558	5197	3241	4711	4019	2229
ACar 18:1	10344	9484	8291	9317	20500	34191	20678	26912	21572	25738	25777	25065	25082	39951	32507	26592	42545	29684	24218
ACar 18:2	11844	10711	8648	11106	4697	5504	4654	6861	7731	8108	8428	8016	11571	6241	4699	5752	5927	4030	5107
ACar 4:0	5135	4917	4634	6693	7542	6301	5947	7567	10745	6477	7810	7954	8705	10551	7609	12019	6683	11374	9847
CE 16:1	23278	16727	17464	17786	94705	105359	112604	60246	96231	109090	64766	88283	52252	282662	174702	149512	250624	231676	220313
CE 17:1	5930	4395	3753	4106	7997	7066	7472	7220	12022	12110	10291	11859	10125	13809	11801	13348	12542	8416	9445
CE 18:0	5357	1989	2652	4598	3555	5106	7088	4559	8688	8630	3990	5174	4378	11708	5858	10118	10343	7835	6585
CE 18:1	678781	581837	484601	516912	1727177	1777370	1974038	1521494	2530473	2659755	1718145	2381532	1612139	4016029	2633369	3516583	3387538	3251011	2864169
CE 20:1	2497	339	366	2892	3662	2715	3317	4207	9201	5870	4951	6621	5898	12147	8681	14426	12702	13035	10988
CE 20:3	407697	343773	395769	409420	1184071	1133108	1039835	919105	1598395	1645886	1121991	1351501	1157231	2664588	1748555	2069266	3354131	3110904	3067180
CE 20:4	16105512	15492917	16317107	16709503	17214030	18312300	17315612	18553458	21384236	21430450	21817396	21236290	19216562	20029412	17870092	19786740	23470462	18520686	18734950
CE 22:4	105977	95730	92231	125421	95609	82523	105467	147459	176856	155824	206616	207552	197091	115797	159667	170299	175166	128605	104927
CE 22:5	145355	120951	117849	115892	200802	130936	113359	187861	199123	218655	188950	176484	169117	223812	207933	195983	284506	200239	199788
Cer_NS d18:1_16:0	3519	2601	2175	3042	3879	5764	5408	2707	6643	4401	6296	6495	4471	8407	3967	4776	5598	7826	7598
Cer_NS d18:1_22:0	6293	5940	4528	7224	7388	8413	8191	9676	9093	9575	9039	8756	7379	10856	9482	9310	12728	8252	9415
Cer_NS d18:1_23:0	8596	7547	5421	8776	5678	6353	6223	9964	11581	10825	9667	9878	8383	10514	9689	10618	11498	9558	7480
Cer_NS d18:1_24:0	17441	12736	11241	14930	14412	13642	13432	21319	20569	21032	20655	20112	14974	20850	20445	20632	22751	18406	16073
Cer_NS d18:2_22:0	109	0	239	402	600	861	355	810	998	1115	494	361	770	1857	947	924	2107	1100	437
Cer_NS d18:2_23:0	118	0	147	0	0	116	0	111	114	138	153	175	125	243	261	135	236	130	170
Cer_NS d18:2_24:0	24265	23928	12025	17066	23952	27623	28312	35394	40104	44190	38114	41242	30603	46826	42869	36004	49924	41020	47580
Cer_NS d18:2_24:1	2486	2323	1117	1413	1251	1406	1117	2189	2911	2910	2825	2577	2345	2394	2222	1700	2940	2119	1981
DG 16:0_18:1	4859	1777	3508	3562	7080	2797	4962	8983	9807	10392	17619	5556	4630	15954	18864	12930	11115	21556	14891
DG 18:0_18:1	366	0	103	0	844	0	524	1292	1282	1417	2364	335	394	1467	2742	2151	2278	2432	3023
DG 18:1_18:1	8694	4029	6829	7239	23126	9692	14759	24455	30395	30875	43639	16277	10457	53443	56242	52536	33736	77441	49067
DG 18:1_20:3	0	0	0	0	916	0	0	250	551	132	845	118	0	2167	1549	1443	1350	1553	1021
DG 18:2_18:2	10855	6332	7350	8597	930	0	1143	3781	3144	3859	6647	1590	2679	375	1279	1466	104	425	240
DG 18:2_20:4	7309	2866	8206	10976	1937	0	0	6364	4483	2019	7691	1792	5314	0	1750	0	1861	2343	1275
DG 18:2_22:6	6625	3369	5936	4998	543	0	234	2180	1523	2140	2716	423	1967	812	596	1053	0	371	254
HexCer_NS d16:1_22:0	3104	2667	2789	2260	8292	11425	10726	7090	8102	8095	6753	8179	5101	12644	8066	10875	14249	8738	8443
HexCer_NS d18:1_16:0	16998	15174	12935	11472	30840	36111	37737	29110	33904	35188	29780	33346	23526	45208	27355	39015	32548	39270	28140
HexCer_NS d18:1_18:0	5272	3941	5361	3938	17973	35530	32880	20936	17606	17293	11779	16919	9593	34501	15878	27665	32513	29027	22714
HexCer_NS d18:1_18:1	2739	2148	1870	1452	8227	7891	9202	9356	10936	10381	6816	8605	5574	9443	8505	9329	7746	9944	7047
HexCer_NS d18:1_22:0	18292	13958	13258	15203	28819	30909	27243	27630	29114	30908	27294	31203	19971	37165	27252	32282	38713	26232	21516
HexCer_NS d18:1_23:0	12331	8160	7679	8145	8896	11981	10368	12023	15062	16487	13974	15686	12006	16950	12331	15031	14013	10796	9063
HexCer_NS d18:1_24:0	14544	12667	10499	11709	17204	18113	17524	16807	19756	23800	18260	22431	15827	26336	17421	22231	21134	16600	15362
HexCer_NS d18:2_23:0	940	932	0	259	1057	808	1107	1004	2031	2139	1698	2179	1638	2272	1671	1623	1559	1290	463
HexCer_NS d18:2_24:0	36130	32766	19584	22746	56290	58187	59490	50253	64950	78617	58502	74957	44757	86219	65523	70296	74845	62650	45312
LPC 0:0/16:1	17979	12871	13251	13611	32928	26554	24762	25903	36930	34841	41933	32726	29991	62425	48152	60777	63744	43793	62374
LPC 0:0/18:1	72845	58672	49995	57252	252185	175159	128462	175389	242219	248605	240028	189707	143344	526630	379018	492338	556334	391713	397802
LPC 0:0/20:3	15372	11686	12076	13692	50903	30638	23991	30084	60811	59025	40302	29467	33971	119694	53192	101291	130589	69493	74800
LPC 0:0/20:4	236511	164576	184134	212482	306299	236008	288024	334197	661745	554012	491697	345939	396324	580066	378549	527018	538473	1065720	400821
LPC 0:0/22:6	1786161	1408454	1178853	1356483	2958657	2216845	1908958	2794850	3310218	2999442	2701931	1961301	2190584	4677228	2803555	3050409	3428632	2787149	2668932
LPC 14:0/0:0	19248	15826	13210	16100	25803	23040	15783	23494	19088	25098	34425	24059	21770	35783	29274	39717	56045	32506	33217
LPC 16:1/0:0	142923	113463	105398	116735	285082	271818	213415	244043	317064	307772	353064	286613	235637	608259	451566	543550	622802	477754	610617
LPC 18:1/0:0	685274	578133	434093	554007	2566268	2015716	1282613	1881453	2325476	2590715	2481979	1824952	1454848	4457359	3570364	4372299	5147313	3805574	3476939
LPC 20:2/0:0	5527	5103	2846	4782	9528	4090	2320	5326	11981	10165	10291	5942	6590	15368	8696	19940	20439	9897	14215
LPC 20:3/0:0	100594	68725	63161	88972	374837	228164	157411	198185	499271	420065	329782	192850	204707	931091	441888	792062	928925	699365	685210
LPC 20:4/0:0	2186842	1710691	1738645	2113749	2872192	2603948	2697517	3166579	5329016	4686332	4556024	3073201	3309664	4884829	3378989	4455244	4390914	4173320	3279174
LPC 20:5/0:0	190577	96277	124418	158262	162743	90554	98959	260656	242941	218173	156412	108365	134173	399345	148831	207083	348326	336384	291682
LPC 22:4/0:0	1731	976	596	486	4660	2471	1461	2692	6322	4288	5074	2330	2624	5949	4501	6507	5629	4513	2645
LPC 22:6/0:0	1791892	1413758	1183458	1361711	2969593	2226760	1914997	2806393	3326682	3013427	2712946	1970126	2208287	4697349	2821617	3064104	3442280	3024199	2680140
LPE 18:1	5918	7751	6309	4488	8064	7785	9471	14463	11177	14022	10093	9262	7752	13456	12425	14170	10911	14827	11815
PC 14:0_22:6	378	475	343	0	1767	2480	1580	2805	2573	3438	2893	1457	1459	4683	2769	2015	6173	2897	3153
PC 15:1_16:1	37172	51872	29513	27867	10697	10386	9765	22057	12770	16044	35400	31028	21220	11949	27185	15868	12310	13859	12964
PC 16:0_18:1	1271692	1935742	692094	764540	8645732	9011136	5658838	8852003	6950104	11525382	7125170	7400001	4131428	15527467	11403493	8539489	19811792	13145276	9505655
PC 17:0_20:4	12463	14359	8416	8386	9027	9727	7528	13478	20061	26055	24335	18049	16432	12155	8304	12978	21543	18157	7832
PC 18:0_18:1	71144	99335	50057	63704	574107	573279	325990	618759	576737	869423	398126	418848	204248	1557218	807878	969965	3177863	2165892	1546184
PC 18:0_20:2	7835	10147	4215	6312	22636	11635	10669	20092	23080	26811	21230	19471	15236	34568	17023	35292	72945	38159	48814
PC 18:0_20:3	85668	94951	64720	70602	342498	375221	203343	357164	617014	774394	362502	308461	236519	1240268	455171	897636	2917699	1684582	1203225
PC 18:0_22:5	51808	64959	31761	40568	85909	66116	35651	118874	118998	129442	104081	75166	65604	112761	82153	110578	224566	132421	114717
PC 18:0_22:6	3130405	4532638	3011741	3357727	6778110	6363603	4639706	9058623	6848974	8514614	6369714	5305890	4385817	9831885	6641549	7959357	15416644	10835575	8060170
PC 18:1_20:3	2988389	3628078	2334221	2904098	4477007	5215479	4003966	7058521	9196940	10021165	8222721	6273821	5083049	7295903	5093625	6849414	13124863	9728240	6355411
PC 18:2_18:2	6676859	8453209	6120721	4959962	9413418	11578694	10323977	14299567	14036489	18372640	15732398	10969183	11002426	14270937	11480056	10473149	18263926	13117921	8498174
PC 20:1_22:6	4883	7498	3488	4378	18251	10466	6107	13068	27631	29391	21906	16867	15203	33673	21297	36729	57862	34921	41919
PC 20:4_22:4	3871	6144	3206	3623	5928	2814	1805	5904	11610	14084	13284	7799	8764	8502	5463	12047	6796	11332	9356
PC 30:0	1576	2556	319	0	3723	4079	3336	4499	4455	6060	4130	3018	2461	7393	4657	3821	11829	6972	4164
PC 32:1	41847	48559	30638	27182	151522	219035	176489	184470	169374	261455	159935	124407	98279	395249	261882	189003	578678	386366	261779
PC 33:1	9316	10017	4112	4505	17547	18813	13435	23500	25918	33557	24922	21025	16995	36443	23975	23643	46214	27736	19041
PC 35:1	6314	9270	2903	3067	14174	14564	10195	20460	22323	28838	19634	18471	14070	29496	20098	23037	47191	32855	20760
PC 36:3	2583727	3001499	1528073	1603976	5616899	4899247	3789976	6705478	7314678	9356444	6142990	5394485	4581746	10829671	5979454	9389006	15401427	9709862	7949073
PC 37:3	8519	11727	4636	4877	9376	6979	6926	13423	19406	23289	15881	13042	12701	16444	10908	19494	23751	13103	13626
PC 38:5	642841	517677	364328	554065	920781	776409	613625	1609769	1678453	1781913	1327820	987128	901010	2067481	1094349	1445435	3554900	2414545	1993049
PC 40:4	2006	3655	1513	1958	7268	6329	3240	7772	6862	6711	8181	6219	4860	10430	7187	6372	12582	12495	5863
PC 40:7	262886	541298	258252	220650	1075618	804279	510776	1164297	1381763	1574841	1240175	794038	826420	1999378	1207359	1719290	3014716	1605912	1606859
PC 42:10	4536	6317	4842	4996	10458	11267	5637	10689	14699	12450	10864	7165	8911	14520	9765	14126	19807	9657	9684
PC 42:6	109	326	0	0	2271	753	0	1441	4807	4963	3451	2067	1696	5498	2848	5346	8552	5135	5988
PC 42:9	3089	7025	3162	2670	13072	10302	6688	12846	15697	17887	15151	10969	10706	22003	16024	20514	29478	18693	20533
PE 16:0_18:2	37263	52330	29512	28094	10695	10386	9835	22060	12944	16141	41021	34437	21224	12274	27243	15924	12391	16821	13067
PS 18:0_18:1	0	0	0	0	199	210	304	536	253	108	504	307	225	328	262	210	0	330	105
SM d16:1_16:0	105	0	0	117	1257	1638	221	1099	1238	1848	832	0	214	2922	945	1662	6638	3597	1690
SM d18:2_18:1	1024	1712	361	232	2293	3681	2133	2154	2515	2635	2075	1732	1397	3848	1684	3011	7109	4200	2127
SM d19:3_19:0	0	0	0	0	143	0	0	338	1066	652	654	113	105	1411	0	1641	3714	1613	1726
SM d32:1	105	0	0	117	1257	1641	221	1099	1241	1845	831	0	214	2916	947	1662	6624	3605	1687
SM d38:2	0	0	0	0	845	425	0	123	1604	1452	587	440	110	3426	373	2644	7793	4001	3942
SM d40:3	0	0	0	0	1254	1308	886	487	1256	1695	822	1321	104	1730	1240	2561	2302	1573	2005
TG 14:0_16:0_18:1	52660	23888	43111	39735	87185	41068	83525	120072	59189	86705	145019	39469	31124	188092	188754	90105	128898	259061	145039
TG 16:0_16:0_16:0	72394	41357	93304	45742	21496	15285	28428	50982	15767	36891	48304	13762	22237	35171	27688	23856	21238	30814	19824
TG 16:0_16:0_18:0	2538	657	1641	1617	961	1095	1325	982	825	814	778	529	1040	492	686	254	251	389	241
TG 16:0_16:0_18:1	13929	8286	12800	11625	7100	7520	10788	9722	6293	7645	8688	7062	8841	5736	6468	4017	4972	5205	5013
TG 16:0_16:1_18:1	1216876	510819	913453	1035550	1820465	932612	1417261	1827426	1265172	1716851	2122968	803745	589834	3236763	3417879	1809610	2295369	3730756	2434131
TG 16:0_17:0_18:1	23495	9871	14592	21611	19508	9060	13059	41252	14839	18377	40319	12941	8752	45957	50074	46895	25609	37157	32903
TG 16:0_18:0_18:1	106568	36703	83816	115110	203827	136975	165672	391726	160548	269802	345914	120609	67217	626566	523361	384578	422338	655108	413252
TG 16:0_18:2_18:3	1407310	329324	670006	1150521	143725	90829	156153	415621	211894	317277	877864	139962	127840	166072	235210	124395	118744	185534	89143
TG 16:0_20:4_20:5	2211630	890357	514916	782385	74865	35312	41327	200648	55554	73043	198641	51274	51476	34280	40443	29889	37549	33845	22027
TG 17:0_18:0_18:1	8018	3355	4882	7621	6992	3105	2888	12041	4545	4505	13112	4508	2180	17553	16886	22428	9272	12857	17942
TG 17:0_18:1_18:1	34605	13070	18707	32907	49171	24810	29750	74590	49553	57830	102839	38492	20515	108165	129775	112200	57710	100701	77239
TG 17:1_18:2_18:2	9082	2799	4594	5115	1384	340	1553	1728	1662	1682	5584	2191	729	457	1359	963	332	2113	135
TG 18:0_18:1_18:1	138242	45238	89923	150908	622560	407193	453032	810259	452929	600082	728216	336185	118560	1627460	1361379	1411215	984755	1591558	1158449
TG 18:0_18:1_20:3	84626	42457	51856	105263	159863	83353	83098	142465	125835	138312	243508	106001	61007	218454	216056	292539	153362	216875	181798
TG 18:1_18:1_19:1	16297	4693	6152	12870	15288	6200	8916	19339	14411	15352	24384	12500	6020	29769	34358	36774	15335	22730	24810
TG 18:1_18:1_20:1	36402	17051	23603	62500	127785	49402	41608	108066	109543	121000	182448	87153	32807	318447	278557	432659	178581	277324	325837
TG 18:1_18:1_22:4	26596	18003	17031	32530	68331	33660	30029	71109	40268	56285	83251	36548	24366	74351	67978	67805	54282	72024	53051
TG 18:1_18:2_22:6	1832325	1122511	793634	1370665	675353	196596	210547	1297864	362669	504497	1202507	270832	295256	268436	290059	295360	242116	220206	120173
TG 18:1_20:4_22:6	721384	559714	277737	577843	210319	92583	62465	454120	116765	145816	365444	93572	112187	74644	69107	53655	88751	50839	31919
TG 18:1_22:6_22:6	493332	428777	165823	491012	340258	54169	33748	485763	54768	76869	136721	26116	46077	90934	58618	43261	86927	50107	31110
TG 18:2_20:5_22:6	200129	138049	64472	124596	14376	5200	4577	25498	5769	7129	16027	4775	6678	5679	4176	3094	6806	5201	3319
TG 18:2_22:6_22:6	1253982	1068008	408503	968932	69064	14820	14918	156383	21918	28066	75660	14729	30288	15011	12358	10885	16701	9017	4752
TG 48:2	58696	19666	33872	38144	61554	30204	53171	90305	41799	58243	109474	24516	19701	153968	161689	60826	101352	199778	99791
TG 51:4	20549	7645	10275	13850	3739	778	2213	5195	3820	2656	11567	2318	2932	2107	5314	2874	2300	3046	2202
TG 51:5	8018	4860	7298	6064	4539	4602	5639	5166	3790	4627	4042	3950	4778	2946	3224	2020	2673	1985	2128
TG 51:6	13935	13000	17063	13416	22152	21379	22884	16582	16212	17038	13370	14292	14460	25327	23384	17325	24782	25714	27133
TG 52:2	65229	35978	62334	78813	102016	97790	93002	87785	102719	93242	96276	92340	87027	83566	89489	74923	76587	79148	96637
TG 52:4	5406392	2380126	3677471	5587308	1341193	526825	1085759	2763371	1935128	2711404	5534120	1214104	1157228	1690779	2143007	1591571	1084976	1921261	1021740
TG 54:3	938601	387705	599952	942594	3313556	2046459	2587607	3678304	3146080	3371431	3648047	2232954	1135023	5904637	5862473	6523249	3829589	6444356	4948285
TG 54:6	863394	298621	393471	579409	39234	20734	61236	150754	79318	117082	402699	46492	49966	34160	53235	46741	15186	35665	15175
TG 54:7	20413	10899	16895	18422	1079	1941	5127	5805	4736	3967	10431	4666	4545	2423	3696	2895	2003	860	160
TG 54:8	417262	119795	113804	155842	28476	16628	19155	62531	20138	29823	68075	19404	19489	18850	22125	12364	21830	21993	14263
TG 56:2	23718	11116	17457	46675	29265	15955	10962	33618	18040	17969	82987	24902	11238	64196	56528	80236	40988	47965	107759
TG 56:5	162458	64650	110089	152439	499163	362073	369074	410379	299783	406686	540190	275975	139585	846000	758301	619517	496785	833844	414063
TG 56:8	3466243	1839794	1931860	3565785	1000270	256023	317263	1777055	508500	903496	1776841	301256	400092	527117	557057	453028	478461	575243	335577
TG 58:10	2768050	1564140	854877	1359417	138517	82473	88788	484975	123615	178194	544187	141257	189244	63362	69385	57354	78166	50625	28945
TG 58:11	3202383	1676039	872359	1349800	46776	25320	24082	198072	44112	54947	180765	44221	69473	17575	20410	12929	35722	17033	11611
TG 58:12	2012990	759486	394902	691383	11216	4514	4039	44080	9633	11967	34195	8290	13923	3232	3451	705	8152	3665	1934
TG 58:7	70511	30012	37468	78452	137561	70587	67534	177352	53308	92921	136208	52202	35964	188463	135807	130624	127640	167210	107244
TG 60:12	2605235	2095380	879616	1814370	176034	55290	39755	523261	84246	102152	302601	63690	105945	48573	45475	33986	89932	41529	29518
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	exact mass
ACar 10:0	315.241
ACar 10:1	313.2253
ACar 14:1	369.2879
ACar 16:0	399.3349
ACar 18:1	425.3505
ACar 18:2	423.3349
ACar 4:0	231.1471
CE 16:1	622.5689
CE 17:1	636.5845
CE 18:0	652.6158
CE 18:1	650.6002
CE 20:1	678.6315
CE 20:3	674.6002
CE 20:4	672.5845
CE 22:4	700.6158
CE 22:5	698.6002
Cer_NS d18:1_16:0	537.5121
Cer_NS d18:1_22:0	621.606
Cer_NS d18:1_23:0	635.6216
Cer_NS d18:1_24:0	649.6373
Cer_NS d18:2_22:0	619.5903
Cer_NS d18:2_23:0	633.606
Cer_NS d18:2_24:0	647.6216
Cer_NS d18:2_24:1	645.606
DG 16:0_18:1	594.5223
DG 18:0_18:1	622.5536
DG 18:1_18:1	620.538
DG 18:1_20:3	644.538
DG 18:2_18:2	616.5067
DG 18:2_20:4	640.5067
DG 18:2_22:6	664.5067
HexCer_NS d16:1_22:0	755.6275
HexCer_NS d18:1_16:0	699.5649
HexCer_NS d18:1_18:0	727.5962
HexCer_NS d18:1_18:1	725.5806
HexCer_NS d18:1_22:0	783.6588
HexCer_NS d18:1_23:0	797.6745
HexCer_NS d18:1_24:0	811.6901
HexCer_NS d18:2_23:0	795.6588
HexCer_NS d18:2_24:0	809.6745
LPC 0:0/16:1	493.3168
LPC 0:0/18:1	521.3481
LPC 0:0/20:3	545.3481
LPC 0:0/20:4	543.3325
LPC 0:0/22:6	567.3325
LPC 14:0/0:0	467.3012
LPC 16:1/0:0	493.3168
LPC 18:1/0:0	521.3481
LPC 20:2/0:0	547.3638
LPC 20:3/0:0	545.3481
LPC 20:4/0:0	543.3325
LPC 20:5/0:0	541.3168
LPC 22:4/0:0	571.3638
LPC 22:6/0:0	567.3325
LPE 18:1	479.3012
PC 14:0_22:6	777.5309
PC 15:1_16:1	715.5152
PC 16:0_18:1	759.5778
PC 17:0_20:4	795.5778
PC 18:0_18:1	787.6091
PC 18:0_20:2	813.6248
PC 18:0_20:3	811.6091
PC 18:0_22:5	835.6091
PC 18:0_22:6	833.5935
PC 18:1_20:3	809.5935
PC 18:2_18:2	781.5622
PC 20:1_22:6	859.6091
PC 20:4_22:4	857.5935
PC 30:0	705.5309
PC 32:1	731.5465
PC 33:1	745.5622
PC 35:1	773.5935
PC 36:3	783.5778
PC 37:3	797.5935
PC 38:5	807.5778
PC 40:4	837.6248
PC 40:7	831.5778
PC 42:10	853.5622
PC 42:6	861.6248
PC 42:9	855.5778
PE 16:0_18:2	715.5152
PS 18:0_18:1	789.552
SM d16:1_16:0	674.5363
SM d18:2_18:1	726.5676
SM d19:3_19:0	754.5989
SM d32:1	674.5363
SM d38:2	756.6145
SM d40:3	782.6302
TG 14:0_16:0_18:1	804.7207
TG 16:0_16:0_16:0	806.7363
TG 16:0_16:0_18:0	834.7676
TG 16:0_16:0_18:1	832.752
TG 16:0_16:1_18:1	830.7363
TG 16:0_17:0_18:1	846.7676
TG 16:0_18:0_18:1	860.7833
TG 16:0_18:2_18:3	852.7207
TG 16:0_20:4_20:5	900.7207
TG 17:0_18:0_18:1	874.7989
TG 17:0_18:1_18:1	872.7833
TG 17:1_18:2_18:2	866.7363
TG 18:0_18:1_18:1	886.7989
TG 18:0_18:1_20:3	910.7989
TG 18:1_18:1_19:1	898.7989
TG 18:1_18:1_20:1	912.8146
TG 18:1_18:1_22:4	934.7989
TG 18:1_18:2_22:6	928.752
TG 18:1_20:4_22:6	952.752
TG 18:1_22:6_22:6	976.752
TG 18:2_20:5_22:6	948.7207
TG 18:2_22:6_22:6	974.7363
TG 48:2	802.705
TG 51:4	840.7207
TG 51:5	838.705
TG 51:6	836.6894
TG 52:2	858.7676
TG 52:4	854.7363
TG 54:3	884.7833
TG 54:6	878.7363
TG 54:7	876.7207
TG 54:8	874.705
TG 56:2	914.8302
TG 56:5	908.7833
TG 56:8	902.7363
TG 58:10	926.7363
TG 58:11	924.7207
TG 58:12	922.705
TG 58:7	932.7833
TG 60:12	950.7363
METABOLITES_END
#END