#METABOLOMICS WORKBENCH michaelsa93_20151201_9752471_mwtab.txt DATATRACK_ID:442 efahy_20160115_125346 STUDY_ID:ST000330 ANALYSIS_ID:AN000528 PROJECT_ID:PR000265
VERSION             	1
CREATED_ON             	January 15, 2016, 12:53 pm
#PROJECT
PR:PROJECT_TITLE                 	Effects of Zinc on GI tract metabolites
PR:PROJECT_SUMMARY               	This experiment tested the affects of different diets on mice esophagus
PR:PROJECT_SUMMARY               	metabolites. The diets ranged from zinc sufficient to zinc deficient and a third
PR:PROJECT_SUMMARY               	group that included zinc deficient mice that were put back on zinc sufficient
PR:PROJECT_SUMMARY               	diets.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	U24DK097154
#STUDY
ST:STUDY_TITLE                   	Effects of Zinc on GI tract metabolites
ST:STUDY_SUMMARY                 	This experiment tested the affects of different diets on mice esophagus
ST:STUDY_SUMMARY                 	metabolites. The diets ranged from zinc sufficient to zinc deficient and a third
ST:STUDY_SUMMARY                 	group that included zinc deficient mice that were put back on zinc sufficient
ST:STUDY_SUMMARY                 	diets.
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
ST:NUM_GROUPS                    	6
ST:TOTAL_SUBJECTS                	48
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	P25	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P26	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P27	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P28	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P29	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P30	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P31	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P32	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P33	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P34	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P35	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P36	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P37	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P38	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P39	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P40	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P41	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P42	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P43	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P44	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P45	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P46	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P47	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P48	Treatment:Zn-sufficient	
#COLLECTION
CO:COLLECTION_SUMMARY            	At sacrifice, esophagi were isolated. Esophageal epithelium was prepared by
CO:COLLECTION_SUMMARY            	using a blade to remove the submucosal and muscularis layers, snapfrozen in
CO:COLLECTION_SUMMARY            	liquid nitrogen, and stored at –80 °C.
CO:COLLECTION_PROTOCOL_FILENAME  	StudyDesign-LouiseFong-102314.pdf
CO:SAMPLE_TYPE                   	Tissue
#TREATMENT
TR:TREATMENT_SUMMARY             	Three dietary Zn modulated groups: Zn deficient, Zn replenished,and control Zn
TR:TREATMENT_SUMMARY             	sufficient Male weanling rats were fed a Zn deficient diet ad libitum (n = 16)
TR:TREATMENT_SUMMARY             	or pairfed a control Zn sufficient diet (n = 8). After 6 weeks Zn deficient rats
TR:TREATMENT_SUMMARY             	evidenced increased cell proliferation in the esophagus. Eight Zn deficient rats
TR:TREATMENT_SUMMARY             	were switched immediately to the Zn sufficient diet to form the Zn replenished
TR:TREATMENT_SUMMARY             	group. At 72 hours after replenishment, all animals (Zn deficient, Zn
TR:TREATMENT_SUMMARY             	replenished, and Zn sufficient;n = 8/group) were killed. Note: Zn sufficient is
TR:TREATMENT_SUMMARY             	the control group for each tissue (plasma, esophagus, or prostate)
TR:TREATMENT_PROTOCOL_FILENAME   	StudyDesign-LouiseFong-102314.pdf
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. Weigh 50 mg tissue sample in to a 25 ml conical polypropylene centrifuge
SP:SAMPLEPREP_SUMMARY            	tube. 2. Add 2.5mL extraction solvent to the tissue sample and homogenize for 45
SP:SAMPLEPREP_SUMMARY            	seconds ensuring that sample resembles a powder. In between samples, clean the
SP:SAMPLEPREP_SUMMARY            	homogenizer in solutions of methanol, acetone, water, and the extraction
SP:SAMPLEPREP_SUMMARY            	solvent. 3. Centrifuge the samples at 2500 rpm. for 5 minutes. Aliquot 2 X
SP:SAMPLEPREP_SUMMARY            	500µl supernatant, one for analysis and one for a backup sample. Store backup
SP:SAMPLEPREP_SUMMARY            	aliquot in the -20°C freezer. 4. Evaporate one 500µl aliquot of the sample in
SP:SAMPLEPREP_SUMMARY            	the Labconco Centrivap cold trap concentrator to complete dryness 5. The dried
SP:SAMPLEPREP_SUMMARY            	aliquot is then re-suspended with 500l 50% acetonitrile (degassed as given) 6.
SP:SAMPLEPREP_SUMMARY            	Centrifuge for 2 min at 14000 rcf using the centrifuge Eppendorf 5415. 7. Remove
SP:SAMPLEPREP_SUMMARY            	supernatant to a new Eppendorff tube. 8. Evaporate the supernatant to dryness in
SP:SAMPLEPREP_SUMMARY            	the the Labconco Centrivap cold trap concentrator. 9. Submit to derivatization.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP Extraction of Mammalian Tissue Samples.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	UPLC
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Unspecified
CH:COLUMN_NAME                   	Waters Acquity CSH C18 (100 x 2.1mm, 1.7um)
CH:COLUMN_NAME                   	1.7um Pre-Column
CH:FLOW_GRADIENT                 	15% B to 99% B
CH:FLOW_RATE                     	0.6 mL/min
CH:COLUMN_TEMPERATURE            	65 C
CH:METHODS_FILENAME              	Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf
CH:SOLVENT_A                     	60:40 Acetonitrile:Water +10mM Ammonium Formate +10mM Formic Acid
CH:SOLVENT_B                     	9:1 Isopropanol:Acetonitrile +10mM Ammonium Formate +10mM Formic Acid
CH:COLUMN_PRESSURE               	450-850 bar
CH:INTERNAL_STANDARD             	See data dictionary
CH:RETENTION_TIME                	See data dictionary
CH:SAMPLE_INJECTION              	1.67 uL
CH:ANALYTICAL_TIME               	13 min
CH:CAPILLARY_VOLTAGE             	3500
CH:TIME_PROGRAM                  	15 min
CH:WEAK_WASH_SOLVENT_NAME        	Isopropanol
CH:WEAK_WASH_VOLUME              	5 seconds
CH:STRONG_WASH_SOLVENT_NAME      	Isopropanol
CH:TARGET_SAMPLE_TEMPERATURE     	Autosampler temp 4 C
CH:RANDOMIZATION_ORDER           	Excel
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	WCMC Metabolomics Core
AN:DETECTOR_TYPE                 	TOF MCP
AN:SOFTWARE_VERSION              	MassHunter
AN:DATA_FORMAT                   	.d
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6550 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:CAPILLARY_VOLTAGE             	3500
MS:COLLISION_GAS                 	Nitrogen
MS:DRY_GAS_FLOW                  	8 l/min
MS:DRY_GAS_TEMP                  	325
MS:FRAGMENT_VOLTAGE              	120
MS:FRAGMENTATION_METHOD          	Auto MS/MS
MS:ION_SOURCE_TEMPERATURE        	325
MS:ION_SPRAY_VOLTAGE             	1000
MS:IONIZATION                    	Pos
MS:PRECURSOR_TYPE                	Intact Molecule
MS:REAGENT_GAS                   	Nitrogen
MS:SOURCE_TEMPERATURE            	325 C
MS:DESOLVATION_GAS_FLOW          	11 l/min
MS:DESOLVATION_TEMPERATURE       	350 C
MS:NEBULIZER                     	35 psig
MS:OCTPOLE_VOLTAGE               	750
MS:RESOLUTION_SETTING            	Extended Dynamic Range
MS:SCAN_RANGE_MOVERZ             	60-1700 Da
MS:SCANNING_CYCLE                	2 Hz
MS:SCANNING_RANGE                	60-1700 Da
MS:SKIMMER_VOLTAGE               	65
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak height
MS_METABOLITE_DATA_START
Samples	P25	P26	P27	P28	P29	P30	P31	P32	P33	P34	P35	P36	P37	P38	P39	P40	P41	P42	P43	P44	P45	P46	P47	P48
Factors	Treatment:Zn-Deficient	Treatment:Zn-Deficient	Treatment:Zn-Deficient	Treatment:Zn-Deficient	Treatment:Zn-Deficient	Treatment:Zn-Deficient	Treatment:Zn-Deficient	Treatment:Zn-Deficient	Treatment:Zn-replenished	Treatment:Zn-replenished	Treatment:Zn-replenished	Treatment:Zn-replenished	Treatment:Zn-replenished	Treatment:Zn-replenished	Treatment:Zn-replenished	Treatment:Zn-replenished	Treatment:Zn-sufficient	Treatment:Zn-sufficient	Treatment:Zn-sufficient	Treatment:Zn-sufficient	Treatment:Zn-sufficient	Treatment:Zn-sufficient	Treatment:Zn-sufficient	Treatment:Zn-sufficient
Ceramide (d32:1)	8851	3270	8884	6330	1698	3683	5040	3446	5212	1465	2507	1439	2952	3363	1104	221	113	3109	412	2667	2441	1583	3497	5790
Ceramide (d33:1)	16035	8001	17125	12554	8761	7236	15918	7979	7617	7855	5813	7547	8150	7203	3064	4824	1089	6461	4533	6227	6225	5370	8300	10138
Ceramide (d34:0)	37368	25943	78043	23155	14239	22650	67884	18954	22047	12793	13193	11784	14512	19524	9616	8987	6893	15914	10325	9612	10032	10300	12580	15218
Ceramide (d34:1)	680527	420487	620372	580533	379697	339195	730401	468457	480035	346107	370821	369519	367772	379052	138992	199545	45982	351976	192796	285289	275685	275533	398928	542334
Ceramide (d34:2)	9399	7635	2662	5429	3386	4895	2577	5701	6304	2733	3509	3209	3693	2617	1895	2414	2064	8642	3907	2880	4508	4331	4252	6076
Ceramide (d36:1)	119771	119606	119129	92753	82605	59752	132990	88491	70194	68693	78812	68067	92517	66026	28825	41181	15723	60119	49734	54496	59767	48338	65666	82671
Ceramide (d38:1)	43592	112412	40383	36612	36820	25656	45812	56411	31065	29430	39323	36124	32841	34087	13901	18960	7349	30019	20897	26360	27108	23114	25391	41796
Ceramide (d39:1)	5859	8755	6580	5088	4121	3928	6146	5466	3915	2999	3758	4740	3488	4176	1423	2286	471	2850	2538	2670	2826	1744	2479	3447
Ceramide (d40:0)	9480	12890	141254	86049	5069	7833	133669	8066	5837	3626	4861	4637	4025	5831	2322	2600	805	5764	2667	2880	2640	2373	3129	4134
Ceramide (d40:1)	87198	112448	88463	71798	46087	66555	105034	83954	71194	36976	47285	52531	35796	53651	16819	27092	8058	35968	24746	37431	40037	33892	36663	60933
Ceramide (d40:2)	5401	4773	4344	4222	3477	3115	4790	4209	4001	3346	2656	3087	3675	2816	1024	1771	2325	4085	2671	2220	3114	2278	2093	4345
Ceramide (d41:1)	43363	31451	49883	42906	17631	33180	47791	30472	31364	13397	18987	23228	17431	22145	6910	11157	2647	13516	11256	10440	12837	8377	12362	16453
Ceramide (d42:0)	46771	36826	96997	38790	18290	35592	94185	30781	33409	13163	20274	20079	18334	32496	11403	9804	1192	43423	14335	8180	8948	7944	11569	15961
Ceramide (d42:1)	629360	420605	679955	568089	214481	482795	747139	452069	582841	173187	258012	288776	197243	332869	86816	136682	30291	169309	115512	136890	153131	144755	174672	260381
Ceramide (d42:2) A	325867	186403	240292	215040	62227	186750	323101	218445	242386	50283	63350	76783	54697	111629	33951	51200	23991	72629	46365	59975	70458	58904	60978	93214
Ceramide (d42:2) B	11516	7154	11223	9090	2880	6786	9555	7202	5777	2834	3676	3856	3898	5178	760	1703	884	3242	2701	3339	1974	811	565	3466
Ceramide (d43:1)	95062	56606	104784	97655	38587	62841	100066	60533	69264	30809	49407	57990	41771	60922	18246	25831	2744	29639	25755	19190	24750	16997	27390	31936
Ceramide (d44:1)	695706	526192	774449	719341	441985	529284	867829	549823	610470	367909	566807	539178	440051	591721	205820	279619	27763	309302	291988	262530	293397	269761	386761	474151
FA (16:0)	994633	461694	481024	727526	375126	412430	481347	460612	482691	459045	440915	455145	406609	406665	334649	312662	276554	421806	436076	384700	351835	317061	294297	457887
FA (16:1)	35589	20017	11160	16793	3617	6702	13899	11202	17455	3046	4419	5525	4393	3992	1288	2801	3105	7332	4319	2188	4591	3145	2537	7159
FA (18:0)	3076289	1451815	1617571	2420236	1362743	1469492	1607622	1573287	1671202	1555656	1393679	1487748	1294440	1469076	1186597	1144197	1039170	1292670	1130167	1436003	1154157	1035017	1027578	1505270
FA (18:1)	700225	286124	265088	382404	101102	134465	397285	204318	340553	97808	137202	175210	142136	123073	40105	59618	57040	509261	396191	72414	226316	104639	119207	293061
FA (18:2)	472770	231043	130477	212998	52687	70223	177298	138566	236930	73859	93354	105327	114269	96472	28699	46605	29396	485583	503917	72002	280544	109994	128078	361831
FA (20:4)	595451	285659	101789	169534	32401	126856	178103	168338	266338	35007	49143	49872	50595	60142	21379	48085	25412	814409	49047	41174	94426	69908	49991	115833
FA (22:4)	38806	28429	20049	20556	4895	17098	30473	20862	28392	7211	10179	10946	10428	7662	3381	9058	4486	102274	11780	6474	16899	11296	6419	20760
FA (22:5)	759	1013	709	713	1023	687	750	551	84	683	110	1103	656	82	1004	335	65	836	62	339	607	713	890	703
GlcCer (d38:1) A	431	3233	640	243	184	1359	914	2290	494	132	116		79	183	134	230	373	372	130	281	111	111	58	72
GlcCer (d38:1) B	642	1944	839	891	509	903	960	1292	662	278	451	464	316	422	98	257	237	482	356	461	308	282	378	608
GlcCer (d38:1) C	1073	5177	1479	1134	693	2262	1874	3582	1156	410	567	464	395	605	232	487	610	854	486	742	419	393	436	680
GlcCer (d40:1)	1222	4213	2015	2481	976	2461	1762	2825	1980	964	1065	850	640	921	385	735	754	986	655	922	578	774	712	1429
GlcCer (d41:1)	2360	2684	3782	4695	914	3514	3701	3665	2844	839	995	1726	947	1691	602	628	386	1070	1051	1525	1318	1115	1151	2064
GlcCer (d42:1)	10296	16776	19062	27844	2136	27553	21997	26033	17723	1610	1707	1844	1364	2353	926	1941	1874	2107	1437	2073	1916	3388	2166	6483
GlcCer (d42:2)	1629	2260	2232	2819	986	3254	2487	3006	2312	777	797	426	905	880	682	285	678	1118	723	831	522	461	1006	882
GlcCer(d14:1(4E)/20:0(2OH))	141245	131638	127214	174903	143794	145233	140779	176124	156980	116430	134051	138997	103336	154206	76448	96689	102841	148723	119782	164599	142055	78994	136550	165070
LPC (16:0)	16601	11064	11136	15298	9627	10399	11869	14903	11881	8217	9590	9700	8592	10784	5799	9310	5540	34573	10728	12090	13073	7910	11890	14383
LPC (18:0) A	19162	12716	10839	19837	11449	14364	14602	17519	13939	10750	13328	13543	9894	14769	6479	10893	6436	24529	13262	14777	14318	9881	14595	15930
LPC (18:0) B	19209	12781	10865	19893	11541	14418	14837	17703	13962	10755	13311	13288	9776	15008	6498	10999	6526	24558	13278	14599	14225	9896	14616	16142
LPC (18:1)	3085	2646	2259	2810	983	1832	3320	2585	2677	1050	1076	1248	1216	2148	770	1380	791	6560	1323	1763	1356	1131	1449	2000
LPC (18:2)	1460	2498	3127	1668	752	1145	1557	2224	1880	1298	1295	871	787	1884	718	1558	864	2923	1168	1960	1852	758	1120	1299
LPE (16:0)	3618	1975	1206	1508	610	1022	1471	1393	1606	619	764	727	666	996	375	604	326	26940	650	588	867	687	860	1108
LPE (18:2)	1121	1529	1130	816	570	804	1552	1998	1412	633	823	812	744	637	271	448	120	2378	654	655	831	584	522	1283
LPE (20:4)	2060	2062	1271	2177	1079	1507	2301	2199	2172	1900	1934	2139	1732	1200	748	1041	79	1607	1351	2161	2191	1560	1678	3292
PC (32:0)	42999	48484	44013	48216	40016	46593	51097	43376	46027	36489	39443	40703	32986	38185	28637	35174	31641	37709	33380	41767	37976	30163	36858	45951
PC (32:1)	12817	11923	14492	16088	7235	12612	17522	14024	12412	5440	5798	5872	5741	8312	4187	6190	2624	5267	3770	4885	5175	5040	6818	7934
PC (32:2)	1930	1355	2875	4145	742	1698	3929	2120	1409	532	573	875	699	1215	382	572	429	770	567	556	711	535	762	1144
PC (33:1)	576	718	4799	757	543	571	620	3870	628	2716	613	609	526	538	236	2448	264	2537	451	2417	512	1821	2531	765
PC (33:2)	2716	2811	3270	3357	128	2179	3099	3302	141	1804	2037	2247	1819	2809	1339	1690	773	1853	1730	105	1771	1353	1813	2381
PC (34:0)	11263	12588	11297	14197	9728	12790	13771	11101	11361	7901	9469	9040	8315	8326	6775	9131	8172	8890	8934	10190	9800	8220	9830	10826
PC (34:1)	58210	51672	51541	64860	47557	52138	61343	59390	54081	39785	46000	47886	42902	50629	30823	40632	30337	55151	40675	46367	45997	37957	51390	56731
PC (34:2)	34153	38268	32199	48498	33383	37357	36221	48706	39193	28736	33991	34461	29184	31041	19452	28639	15106	42710	26237	27598	28633	24610	31206	42778
PC (34:3)	5872	6856	7828	8315	4210	6729	8209	7918	7140	3254	3495	3856	3470	4730	2578	3540	1568	3974	2884	3161	3351	3300	4038	5174
PC (34:4)	683	842	676	822	537	953	853	922	838	631	861	888	513	916	533	834	637	1166	648	847	794	631	705	704
PC (35:1)	2316	1564	1924	2126	2009	714	1977	1600	1604	1825	2505	2467	2187	3203	1220	1716	1513	1628	1759	971	1863	559	1353	1870
PC (35:2)	1844	1383	2060	1830	1357	1293	2008	1285	1731	1142	1585	1680	1301	1974	977	1185	549	1246	1592	1043	1169	904	1063	1367
PC (35:4)	183	2113	221	284	204	1774	483	201	174	1886	132	208	159	202	173	114	1375	2402	277	2286	2245	1868	126	2740
PC (36:1)	23279	21025	20545	25235	20554	18474	26062	21897	19931	16504	19238	20708	18366	21699	12409	15808	11324	19814	18514	19014	19486	14413	20106	21278
PC (36:2)	23698	25631	21255	31711	27585	23342	26118	32173	24619	22491	27172	27002	21969	25028	13299	20780	12681	23819	21853	21941	21922	17991	22863	29178
PC (36:3) A	3419	4059	3033	4110	3999	4469	3163	4691	3939	3802	5134	4751	3753	4303	3871	4256	5101	7126	4806	5653	5092	4141	4758	5461
PC (36:3) B	2753	3702	2008	4821	3000	2628	2734	3242	3845	2916	3463	3242	3234	3001	2019	2611	2243	3524	3308	3270	3004	2558	3375	3547
PC (36:4) A	15645	21576	15836	24513	22154	15445	17512	23747	23686	20404	24130	24010	19428	23276	15063	20595	8303	19458	22477	20012	20670	16661	21135	28315
PC (36:4) B	23472	26055	20857	26265	27122	28627	21126	33321	26274	26469	35359	33510	25292	29813	27567	31170	36374	50401	33551	39295	36054	30515	30966	36737
PC (37:2)	840	1300	487	793	602	1325	931	634	390	571	477	603	606	884	120	593	178	459	541	478	425	641	764	728
PC (37:4)	725	179	276	530	429	264	585	914	520	347	676	713	568	194	404	670	726	895	578	538	503	468	557	536
PC (38:2)	3138	3378	3614	4054	7105	2772	4668	3650	3440	5396	5345	6683	4778	2748	3336	5301	1023	4665	4993	2150	4990	3805	4963	6517
PC (38:3)	5242	4284	4449	6278	5968	4924	5129	5560	5477	4450	6256	5906	4174	5536	3287	4376	3540	5734	4528	5123	5062	4404	5478	6589
PC (38:4)	18057	16560	13262	20613	20162	22231	15005	20931	20179	19837	27417	26856	19856	19402	21714	23330	23989	33747	30503	29284	27740	21305	26186	26497
PC (38:5) A	3418	4415	3609	4674	3726	5221	4851	4576	4524	3094	4733	4550	3389	4582	3373	4604	4126	6357	4143	5350	4329	3421	4543	4992
PC (38:5) B	3283	3805	3584	4421	2933	4768	4514	4221	3689	2312	3812	3784	2798	4297	2684	4043	3392	5220	3347	4742	3808	2962	3629	4286
PC (38:6)	4712	3021	5505	454	4877	384	6065	1405	7999	4543	6294	203	159	5624	4051	1847	282	749	3732	419	338	4324	5055	436
PC (40:4)	2360	1909	1341	2708	2351	2566	1812	2660	2519	2794	3708	3591	2965	2068	2943	2875	3046	4651	4750	3271	3748	2582	2933	3095
PC (40:5)	986	1055	818	1296	110	1292	968	1192	1206	841	1129	1144	825	1124	964	1147	912	1681	1149	1159	998	924	974	1284
PC (40:6)	578	691	598	707	510	722	528	1023	913	370	617	545	394	765	503	598	425	822	700	736	979	1118	1086	1608
PC (40:8)	9184	5233	5598	11024	4659	4286	9101	6682	6005	3250	6122	7311	4949	6270	1357	2456	1551	5083	3188	3108	4327	1674	4130	7498
PC (o-32:0)	4141	5525	3838	5159	4637	5369	4808	5387	4981	2773	5265	4531	4527	2994	1285	2363	1737	3388	3260	3521	3114	2650	3509	5365
PC (p-32:0) or PC (o-32:1)	2398	1369	1232	1992	1025	2705	1220	4145	1270	1066	1320	1344	1100	1135	2213	960	952	1267	1187	919	4469	853	893	938
PC (p-34:0) or PC (o-34:1)	6057	5495	5282	7378	5116	6893	7415	6683	6170	3388	4069	4094	3880	3784	2293	3635	2759	4268	2585	4216	3626	2735	4593	4800
PC (p-34:1) or PC (o-34:2) A	1935	1737	1546	2145	2588	1726	1890	2502	1877	1657	1612	1978	2119	1750	780	1001	635	1475	1060	1448	1575	904	1676	2196
PC (p-34:1) or PC (o-34:2) B	912	1104	1067	1663	866	883	1088	999	809	694	447	632	634	854	540	587	333	885	631	645	617	540	752	754
PC (p-34:2) or PC (o-34:3)	149	133	186	250	1230	147	147	1176	173	1112	1108	1188	983	1215	680	1081	446	1168	938	113	751	676	682	800
PC (p-36:3) or PC (o-36:4)	3210	2999	2087	3364	3128	3574	2614	3846	3581	2512	2409	2978	2345	2174	1875	2698	2636	3601	2235	3019	2791	2465	2658	2922
PC (p-36:4) or PC (o-36:5)	5274	6196	2648	5184	4529	5012	3077	4839	4675	4369	5675	5345	4238	4619	4623	5072	5537	6204	5793	6460	5890	4895	4606	5552
PC (p-38:4) or PC (o-38:5) A	2088	1498	1112	1887	2147	2208	1441	1820	2058	1295	1407	1876	1461	1431	1074	1617	1468	2079	1313	1702	1704	1364	1792	1899
PC (p-38:4) or PC (o-38:5) B	954	3062	1375	1725	950	2118	1345	2332	998	858	794	889	616	720	397	561	479	1343	690	907	894	542	1054	1202
PC (p-38:5) or PC (o-38:6)	1080	1127	901	1236	381	340	1106	1048	1169	766	397	237	226	1101	166	257	953	493	314	137	1128	827	354	183
PC (p-40:1) or PC (o-40:2)	3091	5643	6367	7824	1875	6511	7465	6805	6717	1565	1673	1916	1306	2896	629	1332	481	2044	563	1799	2140	2128	2365	3407
PC (p-40:3) or PC (o-40:4)	260	2112	615	3066	513	2698	2371	2331	1989	363	203	205	270	256	105	134	114	440	71	185	104	114	156	238
PC (p-40:4) or PC (o-40:5)	215	226	215	372	169	1791	179	1934	2287	103	1129	1368	900	165	88	121	120	177	970	1606	1560	1415	1571	2186
PC (p-42:4) or PC (o-42:5)	1052	1237	1024	1755	1447	1595	1404	1804	1858	1071	1472	1539	986	1697	472	929	560	1467	945	1952	2151	1630	2149	2804
PC (p-42:5) or PC (o-42:6)	623	242	167	552	1512	569	95	572	201	1260	1237	1384	935	1135	519	1161	78	149	153	1412	1782	64	1394	2583
PE (32:1)	2790	2938	2327	3389	1205	2547	3022	3912	2782	850	1033	1271	1029	1699	327	41	261	1562	621	662	971	671	1158	2013
PE (34:1)	22085	23304	20553	32367	16400	20967	27676	30757	22116	12579	14696	15618	13351	19985	7304	11958	5102	18541	11204	12649	13532	10852	16609	23556
PE (34:2)	16460	18741	17376	20182	13443	15635	18810	22022	16705	11305	12846	11951	11769	13248	6149	9723	3472	15994	8937	9141	10815	8435	12839	16394
PE (34:3)	17533	12569	18499	20118	14255	11842	19169	14925	13729	12438	13023	9806	13578	13740	4482	7509	1084	11362	8770	14627	11894	13173	15659	16645
PE (36:1)	644	946	3911	733	943	993	5019	678	912	673	678	620	472	1039	586	805	573	1198	996	949	744	631	948	1075
PE (36:2)	28402	36225	33617	38630	31091	31218	39910	44289	30534	23468	28575	26095	24541	32894	12459	20748	8685	24655	21808	20911	21601	16873	25570	33646
PE (36:3)	34488	34165	37462	46052	36577	30053	45405	46142	34853	29686	33840	32979	32606	38075	19487	23422	11164	29716	31290	33727	31483	22105	34699	47872
PE (36:4)	10115	14205	9076	15374	7214	13380	13620	21573	13549	6604	11555	10491	5691	10146	4972	7014	4407	24357	6839	7563	7554	5041	9265	15987
PE (38:2)	291	653	456	752	730	891	332	837	796	591	763	796	512	634	448	599	443	815	566	703	658	585	705	893
PE (38:4) A	880	972	1063	995	689	807	1299	896	759	651	784	746	1232	680	575	720	600	754	547	766	775	660	684	859
PE (38:4) B	67923	79205	64498	113668	68146	108013	95689	116212	103311	62255	104184	100690	60533	81337	53639	75591	51225	127492	88548	90102	84518	54442	94325	132194
PE (38:6)	676	1018	676	1254	627	1168	744	2617	1229	698	1234	985	696	805	915	863	1079	2127	609	1108	928	639	617	609
PE (40:6)	1099	3902	1963	2380	1552	1272	847	3390	2544	2126	3424	1646	1348	4759	1536	1286	888	3061	736	1097	1434	1098	3411	1171
PE (40:8)	7971	7600	7614	9405	8386	7543	9650	7649	8988	9060	7016	1638	6444	5259	2542	8117	1101	5528	6017	7873	6089	5952	6579	6195
PE (p-34:1) or PE (o-34:2)	23791	26040	21672	29109	20590	20105	27605	26617	22140	14453	17855	18725	18132	26261	9008	13792	6514	17287	13565	13473	14117	11483	16026	20759
PE (p-34:2) or PE (o-34:3)	11434	13377	8411	15739	11168	9093	12388	18053	10889	7868	12462	13764	9899	14088	5431	6720	1886	14818	11133	5117	6924	4138	6067	12272
PE (p-36:1) or PE (o-36:2)	7477	15352		13252	15419	6952		15863	12753	10092	13553	13808	13137	18350	6000	9982	4086	14104	9500	9630	9264	7964	11198	13713
PE (p-36:2) or PE (o-36:3)	10484	11774	9352	12682	11788	9235	11361	12324	9384	8258	13287	12466	11562	13001	6292	7303	3156	11751	11288	7313	6954	5011	8247	11019
PE (p-36:4) or PE (o-36:5)	113691	113125	73714	122866	99730	120703	89296	141903	116169	77602	115545	107347	78539	112373	71605	97227	79376	142389	107166	112447	109549	79195	105637	133940
PE (p-36:5) or PE (o-36:6)	1899	625	1077	703	366	482	598	863	443	340	383	342	458	334	194	286	219	483	711	355	1029	304	325	456
PE (p-38:2) or PE (o-38:3)					1646	1931				1826	435	1062	1523	1080	1732	324	736	1762	1893	1460	383	701	941	1267
PE (p-38:3) or PE (o-38:4)	5602	2929	3131	6316	7010	4948	5282	5983	7049	6053	6279	5635	5234	5957	2031	4824	1307	5196	3737	4648	5481	3947	7195	6112
PE (p-38:4) or PE (o-38:5)	84445	85722	50411	94711	81234	94306	60205	108628	83490	62986	87186	87161	68999	75609	47725	70468	54754	104430	69934	81126	77363	60507	79201	94916
PE (p-38:5) or PE (o-38:6)	50542	38874	31075	51513	41029	44631	40051	47315	46854	36299	51338	51227	36783	53025	27659	37931	30033	64554	51081	55099	47936	29646	50777	63867
PE (p-38:6) or PE (o-38:7)	3511	5552	3489	5245	1965	5524	4144	9648	4170	1553	3697	2375	2042	2325	1700	2320	4355	4997	2370	4054	2848	2347	1714	2925
PE (p-40:4) or PE (o-40:5)	984	3060	941	1394	4126	4600		5315	3316	3544	2131	1197			1708	3401	2312	1993	721	792	993	1157	1675	1822
PE (p-40:5) or PE (o-40:6)	2042	2798	1352	558	2279	2559	680	3089	2650	1051	1917	898	1577	801	1390	2347	1664	3785		2936	1213	1955	1950	3045
PE (p-40:6) or PE (o-40:7)	2224	3061	1655	2740	1253	3529	2068	4206	2573	992	1576	1403	1113	1291	811	1145	1333	2732	1344	1895	1399	1246	204	1619
PE (p-40:7) or PE (o-40:8)	1452	1752	1439	1872	868	1835	1449	2105	1618	824	1518	1129	834	1042	837	945	1614	1823	1116	1575	1113	942	927	1131
PG (34:2)	1335	1750	1521	1915	1368	1745	2193	2151	1388	1282	1241	1358	1111	1404	465	989	549	1993	867	1309	1244	978	1334	2621
PI (34:1)	135	133	247	25955	148	185	29116	260	191	200	464	414	491	666	137	135	295	214	127	219	216	162	116	234
PI (34:2)	18090	23323	23242	25852	17393	23329	23322	25609	24617	15500	15398	17375	15312	17273	6366	11325	3232	23394	11975	13940	13852	10535	16823	22090
PI (36:2)	24074	27516	11528	14275	22362	21348	20110	7136	23949	15686	19663	20575	17868	24932	9391	14813	4861	22430	16098	16343	15835	11009	18550	27384
PI (36:4)	13535	12230	9379	14207	11322	12715	11656	14042	13958	11151	14497	14122	9680	13760	7237	10883	6237	18482	12052	12093	13309	9751	13372	14237
PI (38:4)	278761	129879	144002	305069	127216	108803	232351	184323	154495	87659	165240	214245	135093	182141	28963	67964	32793	145043	83381	87421	122451	38420	110245	201342
SM (d32:1)	803	801	718	918	725	866	866	963	688	681	669	820	523	860	459	669	34	977	635	978	875	63	885	1258
SM (d34:0)	1097	1372	1247	5035	1027	1299	4979	6226	1295	1016	1291	1111	860	1248	1135	1204	768	1187	1436	983	1184	895	956	1097
SM (d34:1)	38098	37544	37835	41579	30019	59800	40115	50034	44150	25126	32691	26923	27154	26208	30765	37312	43094	42922	23899	48072	26794	33958	45020	42986
SM (d34:2)	1565	1311	965	1451	1666	1454	952	1354	1288	1721	2383	2076	1718	1530	2049	1824	2091	3784	2638	2467	2536	1935	2237	2200
SM (d36:1)	12908	11608	8180	12862	14293	14122	7834	14113	13837	14486	18819	17757	15126	15854	16327	14532	17616	22995	21978	21410	20787	14713	20254	19462
SM (d36:2)	5442	4677	2800	3304	3338	4085	2161	1701	5338	2079	3301	3858	3189	3500	1979	3198	2323	2781	2507	4234	3085	2036	5218	2488
SM (d38:0)	2280	2675	1450	2461	2446	2370	1486	2464	2559	2327	3091	2290	2458	2508	2513	2551	2638	3527	3249	3278	3317	309	2480	3248
SM (d38:1)	6450	9589	4358	28403	7495	7490	25406	25467	8498	8428	11920	10127	8644	8538	10101	10039	10814	17725	13686	13120	13043	9238	12434	12014
SM (d38:2)	397	111	69	448	430	452	72	438	487	556	867	726	646	507	743	583	655	1357	1012	788	919	630	680	738
SM (d39:1)	706	2240	1618	668	566	676	357	624	566	542	968	717	1239	854	541	477	692	748	992	887	875	622	717	785
SM (d40:1)	8972	11155	1454	2701	9832	11682	6592	2657	12123	10229	13126	11686	10260	10500	9190	11773	10800	16723	13950	14905	14801	10986	13444	15083
SM (d40:2) A	1330	1097	100	1251	1312	1268	986	1232	1311	1193	1502	1767	1457	1625	1429	1330	1104	1628	1760	1602	1642	1578	1556	1911
SM (d40:2) B	646	635	745	1296	1215	426	884	103	817	971	992	1529	792	866	1249	887	1011	1205	1725	1673	1649	652	1119	1209
SM (d41:1)	2611	1142	3013	3348	2632	3008	3025	1367	3084	2610	3873	3096	2394	2812	1685	2620	2429	4288	3682	3659	3418	2225	3340	3665
SM (d41:2)	2699	1130	1542	5162	235	1762	4405	4195	3199	2117	424	331	202	2586	189	2210	274	3259	2596	249	2906	1914	2926	3214
SM (d42:0)	3886	3788	4088	4267	3081	5395	4278	3546	4781	2270	3868	3527	2298	3484	2266	3068	2569	4167	3501	3493	4055	3126	3563	3781
SM (d42:1)	21957	20352	21607	31262	18918	32507	26202	3095	29468	16809	24549	22149	16610	18523	13633	20487	17718	26259	21491	25368	24633	19147	23264	26295
SM (d42:2) A	27214	25811	24874	31992	26463	34201	30547	5636	5880	23570	30419	30766	25336	28477	23223	28124	25835	39675	36326	36120	34853	23682	33606	37306
SM (d42:2) B	13428	1818	2874	4795	2908	18578	2706	2287		1630		2489	1624	1910	1279	1993	1683	8313	2583	4893	2555	1938	2828	3359
SM (d42:3) A	11378	12070	9184	15180	12894	11021	12147	15111	11870	10443	12678	13003	10283	12061	6477	9675	6544	11090	10297	10736	10460	8637	10300	14158
SM (d42:3) B	4043	4476	3478	5330	5723	5117	3448	5115	6438	5924	8256	7704	5902	5545	6349	6408	6310	8714	8665	7823	7123	5602	7350	7606
SM (d43:1)	1032	634	1072	1337	643	644	2261	723	751	668	889	897	686	801	368	545	435	647	827	674	797	521	741	888
SM (d44:2)	3460	3490	4609	363	1890	4283	6739	4068	205	1332	1893	1825	1260	2095	529	943	740	1800	1429	2280	2395	1780	2612	2744
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Identifier	Batch m/z	Batch RT	Adduct	Formula	InChI Key	Comment
Ceramide (d32:1)	4.99_544.45 _5.13_554.48	544.4499 _568.4941	4.993	[M+Cl]- _[M+HCOO]-	C32H63NO3	ZKRPGPZHULJLKJ-JHRQRACZSA-N
Ceramide (d33:1)	5.32_558.47 _5.48_568.5	558.4655 _582.5109	5.351	[M+Cl]- _[M+HCOO]-	C33H65NO3	QBFXCLDNTKBAPQ-STSAHMJASA-N	No MSMS, matches accurate mass, ionization pattern, and isotope pattern
Ceramide (d34:0)	5.89_574.50 _6.08_584.53	574.4967 _598.5411	6.045	[M+Cl]- _[M+HCOO]-	C34H69NO3	GCGTXOVNNFGTPQ-JHOUSYSJSA-N
Ceramide (d34:1)	5.66_572.48 _5.79_582.51	572.4805 _596.5254	5.792	[M+Cl]- _[M+HCOO]-	C34H67NO3	YDNKGFDKKRUKPY-TURZORIXSA-N	no MSMS
Ceramide (d34:2)	5.09_570.47 _5.23_580.49	570.4658 _594.5098	5.102	[M+Cl]- _[M+HCOO]-	C34H65NO3	XXWRZIYYFPIQHE-XPAOSYCESA-N
Ceramide (d36:1)	6.36_600.51 _6.55_610.54	600.5129 _624.5567	6.442	[M+Cl]- _[M+HCOO]-	C36H71NO3	MJQIARGPQMNBGT-WWUCIAQXSA-N
Ceramide (d38:1)	7.06_628.54 _7.27_638.57	628.5441 _652.588	7.159	[M+Cl]- _[M+HCOO]-	C38H75NO3	XWBWIAOWSABHFI-NUKVNZTCSA-N
Ceramide (d39:1)	7.41_642.567.63_652.59	642.5615 _666.6037	7.532	[M+Cl]- _[M+HCOO]-	C39H77NO3	WYSRACVJQVNCRW-PQPBPFPMSA-N
Ceramide (d40:0)	7.96_658.59 _7.96_668.62	658.591 _682.6335	8.09	[M+Cl]- _[M+HCOO]-	C40H81NO3	SXPRAKSDHOEHIG-ZESVVUHVSA-N	no MSMS
Ceramide (d40:1)	7.74_656.58 _7.91_666.6	656.5756 _680.6193	7.857	[M+Cl]- _[M+HCOO]-	C40H79NO3	KEPQASGDXIEOIL-GLQCRSEXSA-N	no MSMS
Ceramide (d40:2)	7.08_654.56 _7.36_664.59	654.5597 _678.6037	7.249	[M+Cl]- _[M+HCOO]-	C40H77NO3	HILTUFAERVOALR-MQXYEJFFSA-N
Ceramide (d41:1)	8.06_670.59 _8.29_680.62	670.5907 _694.635	8.181	[M+Cl]- _[M+HCOO]-	C41H81NO3	NAJHAHQNQCNWOP-PUYNVXOJSA-N
Ceramide (d42:0)	8.59_686.62 _8.59_696.65	686.6212 _710.6667	8.714	[M+Cl]- _[M+HCOO]-	C42H85NO3	BPLYVSYSBPLDOA-WVILEFPPSA-N	no MSMS
Ceramide (d42:1)	8.37_684.61 _8.52_694.64	684.61 _708.6507	8.497	[M+Cl]- _[M+HCOO]-	C42H83NO3	ZJVVOYPTFQEGPH-AUTSUKAISA-N	no MSMS
Ceramide (d42:2) A	7.70_682.59 _7.75_692.62	682.591 _706.6355	7.815	[M+Cl]- _[M+HCOO]- A	C42H81NO3	VJSBNBBOSZJDKB-KPEYJIHVSA-N
Ceramide (d42:2) B	7.89_692.62	706.6355	8.023	[M+HCOO]- B	C42H81NO3	VJSBNBBOSZJDKB-KPEYJIHVSA-N	no MSMS
Ceramide (d43:1)	8.57_698.62 _8.89_708.65	698.6223 _722.6662	8.873	[M+Cl]- _[M+HCOO]-	C43H85NO3	QHPYSHVSWAOLHS-PVNBSDFKSA-N
Ceramide (d44:1)	8.97_712.64 _9.2_722.67	712.6369 _736.6822	9.08	[M+Cl]- _[M+HCOO]-	C44H87NO3	CJROVRTUSFQVMR-GVOPMEMSSA-N
FA (16:0)	3.25_255.23	255.233	2.552	[M-H]-	C16H32O2	IPCSVZSSVZVIGE-UHFFFAOYSA-N
FA (16:1)	2.71_253.22	253.2173	1.906	[M-H]-	C16H30O2	SECPZKHBENQXJG-FPLPWBNLSA-N
FA (18:0)	3.82_283.26	283.2643	3.24	[M-H]-	C18H36O2	QIQXTHQIDYTFRH-UHFFFAOYSA-N
FA (18:1)	3.34_281.25	281.2486	2.768	[M-H]-	C18H34O2	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
FA (18:2)	2.94_279.23	279.2331	2.138	[M-H]-	C18H32O2	JBYXPOFIGCOSSB-XBLVEGMJSA-N	no MSMS
FA (20:4)	2.85_303.23	303.233	2.022	[M-H]-	C20H32O2	YZXBAPSDXZZRGB-DOFZRALJSA-N
FA (22:4)	3.27_331.26	331.2643	2.745	[M-H]-	C22H36O2	TWSWSIQAPQLDBP-DOFZRALJSA-N
FA (22:5)	2.66_327.23	327.2333	2.763	[M-H]-	C22H32O2	MBMBGCFOFBJSGT-KUBAVDMBSA-N
GlcCer (d38:1) A	6.39_790.60	790.5969	6.484	[M+Cl]-	C44H85NO8	DFELABABMXOKTD-IYFIADHGSA-N	no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-, adduct pattern matches Ceramide
GlcCer (d38:1) B	6.59_800.63	814.6409	6.492	[M+HCOO]-	C44H85NO8	DFELABABMXOKTD-IYFIADHGSA-N
GlcCer (d38:1) C	6.39_790.60 _6.59_800.63	790.5969 _814.6409	6.492	[M+Cl]- _[M+HCOO]-	C44H85NO8	DFELABABMXOKTD-IYFIADHGSA-N
GlcCer (d40:1)	7.28_818.63 _7.28_828.66	818.628 _842.6727	7.191	[M+Cl]- _[M+HCOO]-	C46H89NO8	YIGARKIIFOHVPF-YAEABVQUSA-N	no MSMS
GlcCer (d41:1)	7.40_832.64 _7.63_842.67	832.6413 _856.688	7.532	[M+Cl]- _[M+HCOO]-	C47H91NO8	SJGWLQDELUWRDA-MUYAOIFFSA-N
GlcCer (d42:1)	7.95_846.66 _7.91_856.69	846.66 _870.704	7.857	[M+Cl]- _[M+HCOO]-	C48H93NO8	POQRWMRXUOPCLD-AAAFHMTMSA-N	no MSMS
GlcCer (d42:2)	7.04_844.65 _7.27_854.67	844.6453 _868.6883	7.173	[M+Cl]- _[M+HCOO]-	C48H91NO8	WBOZIXHPUPAOIA-RBELZSLISA-N
GlcCer(d14:1(4E)/20:0(2OH))	4.97_750.53	750.5285	5.058	[M+Cl]-	C40H77NO9	YYILQTLJZBSOCA-IMJQGFQJSA-N	Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]-
LPC (16:0)	1.55_540.33	554.3464	1.596	[M+HCOO]-	C24H50NO7P	ASWBNKHCZGQVJV-HSZRJFAPSA-N
LPC (18:0) A	2.17_568.36	582.3778	2.402	[M+HCOO]- A	C26H54NO7P	IHNKQIMGVNPMTC-RUZDIDTESA-N
LPC (18:0) B	2.36_568.36	582.3777	2.409	[M+HCOO]- B	C26H54NO7P	IHNKQIMGVNPMTC-RUZDIDTESA-N
LPC (18:1)	1.71_566.35	580.362	1.735	[M+HCOO]-	C26H52NO7P	YAMUFBLWGFFICM-PTGWMXDISA-N	no MSMS
LPC (18:2)	1.21_554.30 _1.25_564.33	554.301 _578.3469	1.321	[M+Cl]- _[M+HCOO]-	C26H50NO7P	SPJFYYJXNPEZDW-FTJOPAKQSA-N
LPE (16:0)	1.6_452.28	452.2782	1.662	[M-H]-	C21H44NO7P	CKPBBEOJHAPPBT-HXUWFJFHSA-N
LPE (18:2)	1.31_476.28	476.2783	1.363	[M-H]-	C23H44NO7P	DBHKHNGBVGWQJE-USWSLJGRSA-N	no MSMS
LPE (20:4)	1.28_500.28	500.2784	1.329	[M-H]-	C25H44NO7P	JPNPIRVRGLGTRE-YSKCIPFOSA-N
PC (32:0)	5.48_768.54 _5.65_778.56	768.5382 _792.5761	5.601	[M+Cl]- _[M+HCOO]-	C40H80NO8P	KILNVBDSWZSGLL-KXQOOQHDSA-N	GPCho(16:0/16:0)
PC (32:1)	5.09_776.54	790.5604	4.952	[M+HCOO]-	C40H78NO8P	QIBZFHLFHCIUOT-NPBIGWJUSA-N	GPCho(16:0/16:1(7Z))
PC (32:2)	4.56_774.53	788.5442	4.558	[M+HCOO]-	C40H76NO8P	GPWHCUUIQMGELX-VHQDNGOZSA-N	GPCho(14:0/18:2(2E,4E))
PC (33:1)	5.4_790.56	804.5761	5.276	[M+HCOO]-	C41H80NO8P	GXTATYLPYLLNLV-MGIDVFSBSA-N	GPCho(15:0/18:1(11E))
PC (33:2)	4.87_788.55	802.5599	4.756	[M+HCOO]-	C41H78NO8P	SBNDHGBVMZMSNL-UESLNCBNSA-N
PC (34:0)	6.29_806.59	820.6068	6.303	[M+HCOO]-	C42H84NO8P	PZNPLUBHRSSFHT-RRHRGVEJSA-N	GPCho(16:0/18:0)
PC (34:1)	5.54_794.55 _5.73_804.58	794.547 _818.5917	5.676	[M+Cl]- _[M+HCOO]-	C42H82NO8P	WTJKGGKOPKCXLL-VYOBOKEXSA-N
PC (34:2)	5.22_792.54 _5.22_802.56 _5.22_742.54	792.5396 _816.5761 _742.5392	5.158	[M+Cl]- _[M+HCOO]- _[M-CH3]-	C41H78NO8P	JLPULHDHAOZNQI-ZTIMHPMXSA-N
PC (34:3)	4.65_800.54	814.5601	4.658	[M+HCOO]-	C40H80NO8P	CNNSEHUKQJCGTE-UPPWDXJYSA-N	matched from Neg mode
PC (34:4)	4.51_798.53	812.5448	4.508	[M+HCOO]-	C42H76NO8P	YWDDIWXKFJEMKF-JTZVLWBESA-N
PC (35:1)	6.06_818.59	832.6072	6.016	[M+HCOO]-	C43H84NO8P	MFHIZGSSDZJFKD-IYEJTHTFSA-N	matched from Neg mode
PC (35:2)	5.56_816.58	830.5917	5.501	[M+HCOO]-	C43H82NO8P	ZSKWZJYUVZYDQU-WESJWMGVSA-N	GPCho(17:0/18:2(2E,4E))
PC (35:4)	4.67_812.55	826.5607	4.656	[M+HCOO]-	C43H78NO8P	LYNZMLHNPYEREG-ZHMZGHMTSA-N
PC (36:1)	6.41_832.61	846.623	6.293	[M+HCOO]-	C44H86NO8P	ATHVAWFAEPLPPQ-VRDBWYNSSA-N	GPCho(18:0/18:1(11E))
PC (36:2)	5.72_820.56 _5.89_830.59	820.5603 _844.6074	5.851	[M+Cl]- _[M+HCOO]-	C44H84NO8P	SNKAWJBJQDLSFF-NVKMUCNASA-N
PC (36:3) A	5.13_828.58	842.5917	5.106	[M+HCOO]- A	C44H82NO8P	YPAZQMWFRMHBBM-CLKMJQEKSA-N
PC (36:3) B	5.38_828.58	842.5917	5.508	[M+HCOO]- B	C44H82NO8P	YPAZQMWFRMHBBM-CLKMJQEKSA-N	GPCho(18:1(11E)/18:2(2E,4E))
PC (36:4) A	4.81_826.56	840.5761	4.802	[M+HCOO]- A	C44H80NO8P	IIZPXYDJLKNOIY-JXPKJXOSSA-N	GPCho(16:0/20:4(5E,8E,11E,14E))
PC (36:4) B	5.12_826.56	840.5761	4.986	[M+HCOO]- B	C44H80NO8P	IIZPXYDJLKNOIY-JXPKJXOSSA-N	GPCho(16:0/20:4(5E,8E,11E,14E))
PC (37:2)	6.22_844.61	858.6233	6.228	[M+HCOO]-	C45H86NO8P	MCZUABDVGPPWPM-HJTCUGKVSA-N
PC (37:4)	5.4_840.58	854.5918	5.458	[M+HCOO]-	C45H82NO8P	QRPUCJXFPYFTMB-FBFLODOBSA-N	no MSMS
PC (38:2)	6.49_858.62	872.6381	6.384	[M+HCOO]-	C46H88NO8P	KXXLFCAPKGRXBT-FMJYHZMHSA-N	GPCho(18:2(2E,4E)/20:0)
PC (38:3)	5.87_846.58 _5.99_856.61	846.5786 _870.623	6.02	[M+Cl]- _[M+HCOO]-	C46H86NO8P	OJHJKEBRZSDTTL-VHWCKNCUSA-N
PC (38:4)	5.79_854.59	868.6074	5.795	[M+HCOO]- A	C46H84NO8P	PSVRFUPOQYJOOZ-QNPWAGBNSA-N	GPCho(16:0/22:4(7Z,10Z,13Z,16Z))
PC (38:5) A	5.16_852.58	866.5922	5.108	[M+HCOO]- A	C46H82NO8P	YLWBKBDNHWQEFU-YJXJLLHLSA-N	GPCho(18:1(11E)/20:4(5E,8E,11E,14E))
PC (38:5) B	5.18_852.58	866.5916	5.186	[M+HCOO]- B	C46H82NO8P	YLWBKBDNHWQEFU-YJXJLLHLSA-N
PC (38:6)	4.95_850.56	864.5761	4.908	[M+HCOO]-	C46H80NO8P	PLZBTDKJYHXIEW-DZUXOTHRSA-N	GPCho(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
PC (40:4)	6.29_882.62	896.6381	6.22	[M+HCOO]-	C48H88NO8P	QQIYXJBHMDYXHH-NMUBDWGHSA-N	GPCho(18:0/22:4(7Z,10Z,13Z,16Z))
PC (40:5)	5.76_880.61	894.623	5.845	[M+HCOO]- A	C48H86NO8P	LJFKFKIYUJNFPZ-ZLFSCUDPSA-N	GPCho(18:0/22:5(4Z,7Z,10Z,13Z,16Z))
PC (40:6)	5.55_878.59	892.6076	5.551	[M+HCOO]- B	C48H84NO8P	FYVNIFOYDIIODX-KNKJIUSSSA-N	GPCho(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
PC (40:8)	4.59_874.56	888.5756	4.558	[M+HCOO]-	C48H80NO8P	BFCSBEFTXQRIOJ-IMYLGOOQSA-N	GPCho(20:4(5E,8E,11E,14E)/20:4(5E,8E,11E,14E))
PC (o-32:0)	6.04_764.58	778.5936	6.029	[M+HCOO]-	C40H82NO7P	SVWBXNAUENUONE-LDLOPFEMSA-N
PC (p-32:0) or PC (o-32:1)	5.97_762.56	776.5801	5.934	[M+HCOO]-	C40H80NO7P	KEVGQWGZKKFGDC-JCUPVDEDSA-N
PC (p-34:0) or PC (o-34:1)	6.08_790.6	804.6124	6.087	[M+HCOO]-	C42H84NO7P	QCGUXAIDEOWPBV-SNKLRXETSA-N	no MSMS
PC (p-34:1) or PC (o-34:2) A	5.56_788.58	802.5962	5.568	[M+HCOO]- A	C42H82NO7P	MBRHHFWRXQYYAN-RTVLTNFHSA-N	no MSMS
PC (p-34:1) or PC (o-34:2) B	6.05_788.58	802.5968	5.987	[M+HCOO]- B	C42H82NO7P	MBRHHFWRXQYYAN-RTVLTNFHSA-N
PC (p-34:2) or PC (o-34:3)	5.51_786.56	800.5804	5.384	[M+HCOO]-	C42H80NO7P	QLEHHUPUHJPURI-PWYDUFMYSA-N	no MSMS
PC (p-36:3) or PC (o-36:4)	5.51_812.58	826.5968	5.458	[M+HCOO]-	C44H82NO7P	SOUZQPFUXRVDGK-KCTKZSJBSA-N	no MSMS
PC (p-36:4) or PC (o-36:5)	5.4_810.57	824.5811	5.26	[M+HCOO]-	C44H80NO7P	IOYKZPNDXIIXLN-LOQSCQKMSA-N	no MSMS
PC (p-38:4) or PC (o-38:5) A	5.55_838.6	852.6124	5.491	[M+HCOO]- A	C46H84NO7P	DBQMOXDLWKVKKG-REWQMPQJSA-N	no MSMS
PC (p-38:4) or PC (o-38:5) B	5.88_838.60	852.6119	6.02	[M+HCOO]- B	C46H84NO7P	DBQMOXDLWKVKKG-REWQMPQJSA-N
PC (p-38:5) or PC (o-38:6)	5.32_836.58	850.5957	5.316	[M+HCOO]-	C46H82NO7P	ATTCDOPAYPGSLE-LQULQHAGSA-N
PC (p-40:1) or PC (o-40:2)	6.95_872.68	886.6901	6.859	[M+HCOO]-	C48H94NO7P	KYEGAYPFBCAHDL-SPACVREBSA-N
PC (p-40:3) or PC (o-40:4)	6.66_868.64	882.6584	6.759	[M+HCOO]-	C48H90NO7P
PC (p-40:4) or PC (o-40:5)	6.17_866.63	880.6426	6.156	[M+HCOO]-	C48H88NO7P
PC (p-42:4) or PC (o-42:5)	6.85_894.66	908.6739	6.773	[M+HCOO]-	C50H92NO7P
PC (p-42:5) or PC (o-42:6)	6.09_892.64	906.6569	6.241	[M+HCOO]-	C49H86NO8P
PE (32:1)	5.27_688.49	688.4916	5.28	[M-H]-	C37H72NO8P	CZOSTDZGCCEZTJ-WMHOIYFHSA-N
PE (34:1)	5.93_716.52	716.5236	5.892	[M-H]-	C39H76NO8P	FHQVHHIBKUMWTI-OTMQOFQLSA-N
PE (34:2)	5.4_714.51	714.5079	5.276	[M-H]-	C39H74NO8P	HBZNVZIRJWODIB-NHCUFCNUSA-N	GPEtn(16:0/18:2(2E,4E))
PE (34:3)	4.89_712.49	712.4918	4.863	[M-H]-	C39H72NO8P	SSRRIJSEUKHYFB-DFCPKGTFSA-N
PE (36:1)	5.73_744.55	744.5548	5.676	[M-H]-	C41H80NO8P	JQKOHRZNEOQNJE-ZZEZOPTASA-N	no MSMS
PE (36:2)	6.03_742.54	742.5392	6.045	[M-H]-	C41H78NO8P	MWRBNPKJOOWZPW-CLFAGFIQSA-N	GPEtn(18:0/18:2(2E,4E))
PE (36:3)	5.43_740.52	740.523	5.351	[M-H]-	C41H76NO8P	DOILLFCKSSPXMF-ZKZIFNJMSA-N	GPEtn(18:1(11E)/18:2(2E,4E))
PE (36:4)	5.3_738.51	738.5079	5.166	[M-H]-	C41H74NO8P	DUQDVNACTOXOJA-KTKXOIIHSA-N	GPEtn(16:0/20:4(5E,8E,11E,14E))
PE (38:2)	5.88_770.57	770.5705	5.841	[M-H]-	C43H82NO8P	CLPMAPXZURYSNH-CNBLIUODSA-N	GPEtn(18:2(2E,4E)/20:0)
PE (38:4) A	5.11_766.54	766.5392	5.138	[M-H]- A	C43H78NO8P	ANRKEHNWXKCXDB-BHFWLYLHSA-N	GPEtn(18:0/20:4(5E,8E,11E,14E))
PE (38:4) B	5.93_766.54	766.5392	5.934	[M-H]- B	C43H78NO8P	ANRKEHNWXKCXDB-BHFWLYLHSA-N	no MSMS
PE (38:6)	5.11_762.51	762.5079	4.985	[M-H]-	C43H74NO8P	VRBJSZDBPQLNEM-PFTGJCAASA-N	GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
PE (40:6)	4.96_790.54	790.5392	5.058	[M-H]-	C45H78NO8P	FEABWDMFZNBFCT-KUVQHVNNSA-N	no MSMS
PE (40:8)	4.73_786.51	786.5076	4.739	[M-H]-
PE (p-34:1) or PE (o-34:2)	6.26_700.53	700.5277	6.228	[M-H]-	C39H76NO7P		PE(P-16:0/18:1(11E))
PE (p-34:2) or PE (o-34:3)	5.72_698.51	698.5127	5.684	[M-H]-	C39H74NO7P		PE(P-16:0/18:2(2E,4E))
PE (p-36:1) or PE (o-36:2)	6.96_728.56	728.5594	6.867	[M-H]-	C41H80NO7P		PE(P-18:0/18:1(11E))
PE (p-36:2) or PE (o-36:3)	6.43_726.54	726.5443	6.309	[M-H]-	C41H78NO7P	XVXISDREVDGQPX-PISDLAQISA-N	PE(P-18:0/18:2(2E,4E))
PE (p-36:4) or PE (o-36:5)	5.55_722.51	722.513	5.559	[M-H]-	C41H74NO7P	UUYSKERSKRMYME-MAIXUNBTSA-N	PE(P-16:0/20:4(5E,8E,11E,14E))
PE (p-36:5) or PE (o-36:6)	5.13_720.5	720.4974	5.027	[M-H]-	C41H72NO7P	RLLOITCRNQRGJD-DFAKUSJGSA-N	PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
PE (p-38:2) or PE (o-38:3)	7.11_754.58	754.575	7.016	[M-H]-	C43H82NO7P
PE (p-38:3) or PE (o-38:4)	6.56_752.56	752.5594	6.273	[M-H]-	C43H80NO7P
PE (p-38:4) or PE (o-38:5)	6.26_750.54	750.5443	6.253	[M-H]-	C43H78NO7P	URPXXNCTXCOATD-FXMFQVEGSA-N	PE(P-18:0/20:4(5E,8E,11E,14E))
PE (p-38:5) or PE (o-38:6)	5.65_748.53	748.5287	5.618	[M-H]-	C43H76NO7P	KCNBSSYOJRUKOM-JALPNNRCSA-N	no MSMS
PE (p-38:6) or PE (o-38:7)	5.41_746.51	746.513	5.286	[M-H]-	C43H74NO7P	WVGALBKSWOUIEZ-XNHMFJFDSA-N	PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
PE (p-40:4) or PE (o-40:5)	6.89_778.58	778.5752	6.879	[M-H]-	C45H82NO7P		PE(P-20:0/20:4(5E,8E,11E,14E))
PE (p-40:5) or PE (o-40:6)	6.3_776.56	776.5605	6.27	[M-H]-	C45H80NO7P
PE (p-40:6) or PE (o-40:7)	6.1_774.54	774.5443	6.054	[M-H]-	C45H78NO7P	FIJFPUAJUDAZEY-MNDXXDKYSA-N	PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
PE (p-40:7) or PE (o-40:8)	5.48_772.53	772.5281	5.351	[M-H]-	C45H76NO7P
PG (34:2)	4.32_745.50	745.5023	4.439	[M-H]- A	C40H75O10P	VCYYBLIRAQBPTM-GDNUZSQHSA-N
PI (34:1)	5.06_835.53	835.5342	4.919	[M-H]-	C43H81O13P	PDLAMJKMOKWLAJ-AGORXRROSA-N
PI (34:2)	4.6_833.52	833.5186	4.158	[M-H]-	C43H79O13P	ZPUUVEHXYAPJAQ-KOHXHNRGSA-N	GPIns(16:0/18:2(2E,4E))
PI (36:2)	5.16_861.55	861.5499	4.658	[M-H]-	C45H83O13P	KZVRAFHIKMDULK-PDPKURFXSA-N	GPIns(18:0/18:2(2E,4E))
PI (36:4)	4.48_857.52	857.5186	4.386	[M-H]-	C45H79O13P	WPXXYOUAQYYXER-BFRKKRKTSA-N	GPIns(16:0/20:4(5E,8E,11E,14E))
PI (38:4)	5.07_885.55	885.5499	4.558	[M-H]-	C47H83O13P	KRTOMQDUKGRFDJ-MWZLTEOLSA-N	GPIns(18:0/20:4(5E,8E,11E,14E))
SM (d32:1)	4.26_719.53	733.5496	4.316	[M+HCOO]-	C37H75N2O6P	KYICBZWZQPCUMO-PSALXKTOSA-N	no MSMS
SM (d34:0)	5.16_749.58	763.5966	5.035	[M+HCOO]-	C39H81N2O6P	QHZIGNLCLJPLCU-QPPIDDCLSA-N
SM (d34:1)	4.8_747.57	761.5809	4.785	[M+HCOO]-	C39H79N2O6P	RWKUXQNLWDTSLO-GWQJGLRPSA-N
SM (d34:2)	4.35_745.55	759.5653	4.415	[M+HCOO]-	C39H77N2O6P	YLWSJLLZUHSIEA-CKSUKHGVSA-N	no MSMS
SM (d36:1)	5.42_765.57 _5.56_775.6	765.5673 _789.6128	5.568	[M+Cl]- _[M+HCOO]-	C41H83N2O6P	LKQLRGMMMAHREN-YJFXYUILSA-N	no MSMS
SM (d36:2)	4.87_763.55 _5.01_773.58	763.5534 _787.5971	4.902	[M+Cl]- _[M+HCOO]-	C41H81N2O6P	NBEADXWAAWCCDG-QDDWGVBQSA-N	no MSMS
SM (d38:0)	6.36_805.64	819.6563	6.209	[M+HCOO]-	C43H89N2O6P	UGRZESKDAPEULH-ACEXITHZSA-N
SM (d38:1)	6.11_793.60 _6.27_803.63	793.5987 _817.644	6.286	[M+Cl]- _[M+HCOO]-	C43H87N2O6P	AADLTHQNYQJHQV-SVLGDMRNSA-N	no MSMS
SM (d38:2)	5.71_801.61	815.6284	5.667	[M+HCOO]-	C43H85N2O6P	MDRFMTLYKHBJTF-NQYLGBTJSA-N	no MSMS
SM (d39:1)	6.63_817.64	831.6571	6.576	[M+HCOO]-	C44H89N2O6P	YXSZOBWVQJIWNE-LUJNSPTCSA-N
SM (d40:1)	6.80_821.63 _6.97_831.66	821.6302 _845.6748	6.925	[M+Cl]- _[M+HCOO]-	C45H91N2O6P	FJJANLYCZUNFSE-QVMKKYBKSA-N
SM (d40:2) A	6.11_829.64	843.658	6.223	[M+HCOO]- A	C45H89N2O6P	FOULCGVQZYQEQM-DNXGLLHMSA-N
SM (d40:2) B	6.35_829.64	843.658	6.329	[M+HCOO]- B	C45H89N2O6P	VBFKEZGCUWHGSK-ADSSWVSQSA-N
SM (d41:1)	7.13_835.64 _7.22_845.67	835.6439 _859.6893	7.259	[M+Cl]- _[M+HCOO]-	C46H93N2O6P	SXZWBNWTCVLZJN-NMIJJABPSA-N
SM (d41:2)	6.51_833.63 _6.72_843.66	833.6282 _857.6745	6.659	[M+Cl]- _[M+HCOO]-	C46H91N2O6P	JBDGKEXQKCCQFK-JWQIMADESA-N	no MSMS
SM (d42:0)	7.69_861.71	875.7218	7.609	[M+HCOO]-	C47H97N2O6P	SMJLGESYPKPRNU-CRCOQUFZSA-N
SM (d42:1)	7.45_849.66 _7.62_859.69	849.6615 _873.7061	7.607	[M+Cl]- _[M+HCOO]-	C47H95N2O6P	QEDPUVGSSDPBMD-XTAIVQBESA-N
SM (d42:2) A	6.76_847.65 _6.93_857.67	847.6463 _871.69	6.859	[M+Cl]- _[M+HCOO]- A	C47H93N2O6P	DACOGJMBYLZYDH-GXJPFUDISA-N	no MSMS
SM (d42:2) B	6.90_857.67	871.69	7.019	[M+HCOO]- B	C47H93N2O6P	DACOGJMBYLZYDH-GXJPFUDISA-N
SM (d42:3) A	6.19_845.63	845.6299	5.873	[M+Cl]- A	C47H91N2O6P	TXFLWJQVQCDUDZ-BRUGZULGSA-N	no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-
SM (d42:3) B	6.35_855.66	869.6754	6.293	[M+HCOO]- B	C47H91N2O6P	TXFLWJQVQCDUDZ-BRUGZULGSA-N	no MSMS
SM (d43:1)	7.67_873.70	887.7172	7.824	[M+HCOO]-	C48H97N2O6P	LXMARZYBSFYVSY-KUQVZNNZSA-N
SM (d44:2)	7.42_885.71	899.7218	7.519	[M+HCOO]-	C49H97N2O6P	YXEXWUZHFGYOHJ-UOJCCMJYSA-N
METABOLITES_END
#END