#METABOLOMICS WORKBENCH michaelsa93_20151201_9979281_mwtab.txt DATATRACK_ID:443 efahy_20160115_125346 STUDY_ID:ST000331 ANALYSIS_ID:AN000530 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 and
PR:PROJECT_SUMMARY               	prostate metabolites. The diets ranged from zinc sufficient to zinc deficient
PR:PROJECT_SUMMARY               	and a third group that included zinc deficient mice that were put back on zinc
PR:PROJECT_SUMMARY               	sufficient 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 (Part 2: Prostate)
ST:STUDY_SUMMARY                 	This experiment tested the affects of different diets on mice prostate
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           	-	P49	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P50	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P51	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P52	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P53	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P54	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P55	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P56	Treatment:Zn-Deficient	
SUBJECT_SAMPLE_FACTORS           	-	P57	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P58	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P59	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P60	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P61	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P62	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P63	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P64	Treatment:Zn-replenished	
SUBJECT_SAMPLE_FACTORS           	-	P65	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P66	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P67	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P68	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P69	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P70	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P71	Treatment:Zn-sufficient	
SUBJECT_SAMPLE_FACTORS           	-	P72	Treatment:Zn-sufficient	
#COLLECTION
CO:COLLECTION_SUMMARY            	At sacrifice, the genital urinary tract of male rats, comprising the bladder,
CO:COLLECTION_SUMMARY            	urethra, seminal vesicles, and the prostate is excised, and microdissected under
CO:COLLECTION_SUMMARY            	a dissecting microscope. The lateral prostate was removed, snapfrozen in liquid
CO:COLLECTION_SUMMARY            	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	P49	P50	P51	P52	P53	P54	P55	P56	P57	P58	P59	P60	P61	P62	P63	P64	P65	P66	P67	P68	P69	P70	P71	P72
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 (d33:1)	3403	1431	1769	943	1125	789	862	1702	393	795	803	1319	853	847	1433	851	1793	689	736	822	808	936	2201	598
Ceramide (d34:0)	8348	7471	7763	11475	10273	17140	14196	14715	10201	10106	14011	16610	16758	9797	11707	10960	6229	9218	10395	13726	13831	9757	9109	9357
Ceramide (d34:1)	231335	85662	178163	75300	143433	48729	57951	153796	30761	42124	47795	100613	51321	55121	114840	49094	192070	52578	62448	87936	52151	67820	141859	51532
Ceramide (d34:2)	8407	3895	6726	2306	5867	1389	1855	5634	1161	1176	1833	4060	1250	2651	5211	1512	7157	1522	2012	3514	1675	2736	5207	1622
Ceramide (d36:1)	54383	26740	59621	36210	60919	18265	24222	54114	13322	20325	22729	39951	19187	20336	49912	21886	56302	22612	21133	25848	18061	30870	46517	18229
Ceramide (d38:1)	27298	11316	33964	43679	35488	31981	26617	40121	26895	39982	35589	54865	39902	27447	40093	46014	26447	40225	27229	29937	36220	34631	39548	29942
Ceramide (d39:1)	2223	914	1951	5218	2123	3919	2415	4544	2607	4760	2284	4604	4826	3411	2873	4475	1272	4318	2940	3050	4088	4994	3402	6729
Ceramide (d40:0)	1916	1013	52156	123983	41339	171720	204651	192486	87783	72704	171243	232445	208141	61990	125355	135430	17267	144957	113178	186780	173834	89412	70238	75267
Ceramide (d40:1)	80965	34154	65182	131524	74249	109518	60765	108399	96805	164083	105326	145635	155642	88630	87129	168408	52406	137725	104613	88328	143716	165950	116137	206196
Ceramide (d40:2)	7931	3049	7148	4967	7934	3150	3117	7456	2443	4337	3874	6448	5491	2720	6082	5098	4549	4252	3137	3732	3369	4518	10261	4347
Ceramide (d41:1)	13467	6941	17217	32609	13345	21245	11666	25423	21601	38815	16812	26547	35506	24778	17009	37173	13250	30158	24075	20925	30455	42224	22419	55273
Ceramide (d42:0)	3594	2478	53425	93132	35581	112705	166458	131568	92560	62839	179579	205348	171685	59867	108532	145359	18997	164799	134037	149567	158679	79498	84953	67469
Ceramide (d42:1)	197570	91000	163046	112937	146523	76535	48615	117837	84645	137343	88218	125719	127015	83613	105635	163298	166714	146906	112986	75507	129720	153185	235182	180009
Ceramide (d42:2) A	79183	37075	95576	64612	68666	35150	37290	79478	36091	53485	52768	80103	58667	44931	72228	61177	98828	54029	48680	58566	43545	57387	72160	53732
Ceramide (d42:2) B	23510	28891	69817	47015	14663	25248	28334	58553	27516	38536	39944	57550	41721	33099	54154	44499	15339	39123	36125	42560	31074	40605	25022	39307
Ceramide (d43:1)	2944	1654	2824	987	2343	1297	1114	1002	1157	2056	1329	2080	728	1738	1665	2459	2275	2122	1820	1295	1645	965	2785	2871
Ceramide (d44:1)	4891	2402	4027	2339	3379	1619	1610	3079	1346	2241	1804	2459	2683	1746	2429	3047	5705	2714	1759	1519	1731	2655	4591	3076
FA (16:0)	353672	306400	373588	339887	315803	261039	302710	457823	240833	237487	335383	416289	567930	422018	319361	324053	386501	305737	347350	255822	350383	308317	293109	346944
FA (16:1)	2596	2510	6216	5558	3820	5307	6341	8018	3672	3107	4599	7518	6435	4482	8193	6358	7200	2015	4185	5480	4125	3538	4539	2968
FA (18:0)	1231693	1109117	1263174	1112151	1100862	789380	1038710	1499407	873301	856954	1146527	1423080	2021409	1493497	1064258	1188906	1442084	1082429	1112260	844045	1175196	1056490	959491	1192965
FA (18:1)	57466	42522	109499	102402	86936	99657	149963	167178	48430	57943	75407	157855	99090	84190	156116	96044	110566	53554	84970	106563	93353	92838	101780	80823
FA (18:2)	30519	22071	51731	49970	32263	39101	42660	81266	13869	15546	27544	52934	24009	25272	49437	30334	36389	21225	30901	42363	27455	28715	44140	24659
FA (20:4)	125807	54742	131306	61003	81656	26521	44467	106013	10978	14111	27757	54520	20978	33564	82950	33207	61141	37107	43101	38518	35733	39680	109815	32700
FA (22:4)	33853	13109	32450	17014	17022	8401	13829	31562	3394	4711	7889	20932	6581	12199	36838	10637	20719	14112	14779	11409	15127	17790	51136	12914
GlcCer (d38:1)	3966	2076	3605	2326	3739	1290	1573	1859	1172	1808	1576	2195	1873	1828	2628	1825	2094	2213	1593	1409	1645	2509	5143	1731
GlcCer (d40:1)	25382	12446	14874	5138	18267	3378	2615	7615	2563	4725	3274	4054	5579	3323	8041	4408	8808	8079	3733	3202	4231	6637	30690	6465
GlcCer (d41:1)	3500	1913	2283	992	1832	336	581	1385	481	784	526	545	767	897	1119	682	1494	1007	593	718	650	969	2935	1249
GlcCer (d42:1)	36047	17807	21874	2459	18318	1201	1593	8672	1312	1846	1612	2171	2778	1990	7347	2138	11260	6904	2011	1600	1317	2911	33579	1914
GlcCer (d42:2)	6922	3150	7931	1598	5872	4444	1475	1353	1128	6074	1383	1513	4609	4673	2013	1379	4574	2041	1462	1514	7029	8427	4653	8905
GlcCer(d14:1(4E)/20:0(2OH))	237942	172735	23177	86431	217436	22967	226994	30464	17176	54199	22376	32156	49708	34970	25377	56335	240083	42372	38156	23781	54249	55018	232194	61100
LPC (16:0)	22605	11316	18580	20787	17129	16077	20817	20388	16955	23067	19428	20795	29394	14676	17997	22518	14279	24489	16706	17459	17514	20727	23996	22159
LPC (18:0) A	13652	5578	10446	9672	16003	6197	8817	9683	6960	9126	8192	9351	12858	7286	9645	10885	13026	12225	6574	6633	5911	9633	12439	7951
LPC (18:0) B	13677	5604	10477	9650	16050	6190	8861	9740	6971	9185	8336	9422	12973	7472	9671	10901	12884	12254	6633	6732	6012	9513	12598	7976
LPC (18:1)	915	553	889	1030	1043	774	771	757	1053	1404	1060	1308	1516	1243	1469	1374	305	1329	989	997	898	956	1249	1157
LPC (18:2)	280	443	683	490	471	633	446	501	619	699	733	605	1033	817	413	547	402	836	547	603	315	555	689	505
LPE (16:0)	1834	938	1878	3781	1505	3417	4962	3308	2449	2763	3201	3787	4777	2005	3033	4231	888	3181	3344	3032	4275	3073	2249	3954
LPE (20:4)	2484	1242	1907	1368	1484	1324	1475	1552	650	862	1157	1536	874	860	1037	1490	959	1832	1359	1151	1262	1383	2358	2165
PC (32:0)	59043	39787	73197	38720	47869	17074	27757	38239	20138	25792	31942	33430	33114	34905	36000	34051	53480	40121	22544	27161	21936	30566	56650	28891
PC (32:1)	5218	4968	8081	24594	5285	27475	19399	15861	34395	42769	37059	34617	62676	20583	20901	50815	4922	24539	19603	24118	31227	25285	12602	32089
PC (32:2)	901	1071	1180	3486	1122	3659	3860	2653	2861	3293	3022	4341	5655	2555	2297	4664	553	3134	2645	3584	3422	2118	2060	3294
PC (33:1)	792	853	926	4653	904	1558	1579	3499	5024	6134	4256	1579	6777	1051	3382	7240	785	1704	4107	4809	5656	6215	1274	1562
PC (33:2)	477	661	845	2683	716	2760	2270	1984	1880	1736	1603	2130	2843	1559	1384	2768	618	2290	2025	2371	2096	1654	974	2415
PC (34:0)	15019	10694	14898	6070	12376	4023	5238	7510	3537	3459	4414	5508	4241	4825	7892	5125	12249	7152	4838	4518	3768	4422	13358	4137
PC (34:1)	68405	46435	105153	213419	89290	196061	215191	195768	194092	300997	215196	314475	333020	181797	175277	333959	73429	318571	243197	192662	324269	314132	170266	409361
PC (34:2)	51298	50306	65531	133596	66224	137243	129142	116649	83755	89990	99580	120727	134720	76629	72296	132069	48606	134676	117093	102462	125575	92669	85857	116653
PC (34:3)	843	1003	3056	10652	2013	9828	7854	7574	9768	9461	10396	11001	14549	6514	6420	13880	1771	8599	7416	8172	8924	5446	3715	8377
PC (34:4)	3446	2165	2414	2660	2536	1140	2078	1893	1258	941	1317	1696	1609	1721	1784	1976	1943	2156	1913	2072	1964	1882	2855	2104
PC (35:1)	2800	1690	599	4047	3027	4341	4712	3384	4354	5542	3507	5250	5956	3977	3572	5446	229	5442	4839	4450	6012	6321	2522	8239
PC (35:2)	567	274	332	1048	498	1431	1144	1080	918	1413	866	1286	1229	996	990	1449	340	1388	950	1039	1060	1092	836	1694
PC (35:4)	2458	1824	2516	241	1763	157	172	203	848	217	845	278	255	140	121	250	2414	317	185	199	211	260	195	298
PC (36:1)	21199	13487	20123	18599	22574	17982	24526	21900	18154	27789	20397	35203	25353	20192	22643	30466	19881	36252	27135	19406	32137	32501	27851	37959
PC (36:2)	15747	13788	16564	15372	19623	14531	15096	16198	12377	19743	14603	20851	17887	12811	15549	17445	20520	19658	16147	14393	15726	16607	18140	21842
PC (36:3) A	17677	10461	17292	7443	12590	4285	6400	9712	3418	3401	5012	5949	5183	5648	9029	5641	16352	8800	6441	6059	5521	5638	18667	5227
PC (36:3) B	9415	9239	9390	8622	12117	5107	7236	8266	3924	4684	5514	6722	7456	6595	6652	6168	10216	9724	8373	6631	7532	6415	11756	6381
PC (36:4) A	2509	4950	5021	9051	4480	8552	9228	9294	5251	5192	5781	8557	8290	5641	6687	6542	4955	7660	6205	6073	6946	5179	6027	6607
PC (36:4) B	135952	75053	130410	52211	94944	28554	45593	71132	23623	22799	32998	40193	35233	39618	68172	39086	122142	63328	45889	42076	37676	40310	139996	37700
PC (37:2)	1164	103	1073	3730	1520	171	77	1657	1689	449	1225	296	187	332	304	2171	45	221	197	159	211	2555	152	706
PC (37:4)	2023	1207	1583	830	1351	492	656	656	377	387	495	738	319	594	839	326	1011	593	615	559	611	636	979	570
PC (38:2)	3297	2576	1946	2393	3379	2137	1995	2448	2410	4070	2943	4046	3952	1972	3943	3620	1745	3742	2237	2369	2491	2795	4219	3724
PC (38:3)	4421	3883	4079	3391	5803	2834	3413	3991	2551	2636	3044	3837	3780	2926	3846	3155	5685	3931	3397	3081	2873	3607	4864	3491
PC (38:4)	40632	22325	37514	12386	32241	6217	10326	16678	5418	5191	8453	11725	7066	10334	22717	9968	52765	13960	9153	8920	6803	10679	35375	7603
PC (38:5) A	5899	4148	8342	3994	6187	2005	3236	4598	2015	2546	3344	4486	3278	3213	6315	3713	8053	4782	3466	3113	1940	2735	6282	2357
PC (38:5) B	4667	3619	7452	3387	5152	1632	2793	3856	1671	2048	2674	3684	2828	2811	5075	3127	7493	4082	3015	2625	1944	2122	5011	2123
PC (38:6)	3518	3024	6110	2804	3489	848	2566	2948	503	558	1137	785	18793	906	2915	493	3458	2260	1570	1359	884	1138	2876	798
PC (40:4)	2553	1717	3651	1539	2672	810	1469	1775	744	649	1027	1229	666	1178	2040	1011	3922	1511	1324	1081	1026	1583	2768	1175
PC (40:5) A	7546	4134	3582	1275	5648	661	1047	2307	558	611	824	1168	903	969	2569	995	1963	1982	988	909	744	996	6718	768
PC (40:5) B	930	370	1235	346	1030	216	338	720	159	205	325	281	378	395	942	346	1329	393	160	338	306	492	1339	420
PC (40:6) A	576	822	893	565	678	689	688	781	293	435	506	616	884	413	1231	781	976	770	548	448	511	589	1069	699
PC (40:6) B	1506	1307	1760	792	1414	981	1386	1286	478	855	705	1036	1314	666	1637	1202	1415	1140	861	277	785	945	1960	1060
PC (40:7)	208	184	1079	298	239	1883	482	548	141	239	867	1363	311	343	692	209	516	232	95	173	348	89	740	2024
PC (40:8)	3542	2643	6079	10166	4054	6655	4184	7769	5497	8742	5993	8429	10919	4888	5399	9850	7150	9369	6756	5477	8539	12178	5950	13473
PC (o-32:0)	2540	1611	3495	2694	2266	1003	1788	1855	1102	1554	1729	2791	2590	2047	2714	1912	2564	2565	2239	1545	1791	2464	3037	1895
PC (p-32:0) or PC (o-32:1)	1746	1277	2459	1175	1489	517	919	1278	421	496	435	778	543	769	866	755	2083	647	522	630	204	995	1297	850
PC (p-34:0) or PC (o-34:1)	4087	3351	4745	3674	4700	3608	2875	4163	4477	6733	6652	6052	5668	3629	4942	5453	5624	4289	4054	3716	3363	4237	4031	4047
PC (p-34:1) or PC (o-34:2) A	645	501	583	1440	618	2727	1334	1805	2218	3768	3605	2755	3674	1289	1159	3304	689	1928	1706	1858	1959	1878	958	1818
PC (p-34:1) or PC (o-34:2) B	1758	1336	2597	5853	2262	7874	6423	5351	5052	6813	5849	7784	7268	7724	3617	9587	1595	7946	7123	6878	9614	12776	6525	11970
PC (p-34:2) or PC (o-34:3)	2016	1825	2327	4539	2490	7335	4741	5076	3172	3117	3850	4630	3954	4303	2026	5669	1331	5012	4619	5313	5194	5548	3389	5385
PC (p-36:1) or PC (o-36:2)	299	215	562	2313	391	2237	437	827	1940	1980	1100	1185	1582	2600	1197	2042	79	1381	1779	1149	2468	1933	818	1858
PC (p-36:2) or PC (o-36:3)	121	151	270	428	312	1259	488	829	809	868	1170	1487	1301	632	467	1298	217	738	1031	889	985	814	426	1146
PC (p-36:3) or PC (o-36:4)	2914	1938	3932	2611	2768	1450	1581	2369	1593	1804	2212	2123	1669	2045	2451	2023	4053	1981	2018	1885	1468	2133	2630	1660
PC (p-36:4) or PC (o-36:5) A	534	228	1217	2070	1000	1144	1556	1746	909	1579	1385	2771	2474	840	1496	2676	586	3049	1902	1439	2084	1436	1667	2450
PC (p-36:4) or PC (o-36:5) B	19080	10696	17416	5081	11372	3201	4058	8610	1399	1410	1924	2659	2105	4989	4453	2786	15055	5701	4417	4047	3465	4977	14775	3800
PC (p-38:3) or PC (o-38:4)	773	547	1157	861	722	567	718	713	363	461	504	627	401	629	565	677	1805	758	599	635	614	848	772	806
PC (p-38:4) or PC (o-38:5) A	1783	1243	744	1993	2088	1058	1424	1752	1042	1153	1464	1490	1249	1401	1734	1632	3290	1795	1715	1426	1031	1424	2291	1285
PC (p-38:4) or PC (o-38:5) B	1900	1388	2502	899	1280	727	1004	1283	302	449	391	717	500	765	856	613	3828	879	702	648	818	2874	1416	2690
PC (p-38:5) or PC (o-38:6)	4017	2411	3286	1553	2336	872	141	1817	153	88	63	120	677	1294	1114	193	3082	1436	1179	939	1043	986	2866	1148
PC (p-40:3) or PC (o-40:4)	301	133	364	271	249	2278	270	287	188	3853	235	269	272	2839	242	204	217	188	200	185	3383	4639	234	4647
PE (32:1)	862	186	2346	12816	1130	14266	9314	6361	13860	17915	17550	16387	40473	5684	7822	28030	841	9243	8251	8668	12278	6203	4313	11132
PE (34:1)	13846	8592	22596	71496	18061	55677	59212	47354	55041	94174	62780	105292	138153	38198	46168	129511	13709	85555	57122	47258	83934	53059	44327	103075
PE (34:2)	8859	8059	15302	43967	12873	43406	36819	35746	30813	32696	35699	43063	59832	19202	20357	49574	7728	37903	34500	34712	38640	21849	22704	34621
PE (34:3)	238	145	1171	3626	153	3817	3250	2239	4210	3803	4257	4121	9729	1742	2391	6467	673	2511	2161	2687	2502	1370	1024	2178
PE (36:1)	1176	863	1500	2949	1331	2809	2970	2746	2829	3859	3257	4238	4474	2515	2451	4280	1079	4042	3596	2706	4421	4364	2577	5173
PE (36:2)	11944	11102	13381	25557	14568	24429	24108	19799	25286	46149	32330	43923	57500	16544	23682	43771	11433	30684	20584	19420	28345	18435	17534	33755
PE (36:3)	4602	4278	9908	27256	9231	31631	30366	24389	24450	33372	31792	37850	49631	16131	19299	37817	7350	27763	20956	23402	26018	15222	12522	24736
PE (36:4)	100001	50666	148044	267250	96863	204902	272621	214215	137644	173039	202277	228560	275434	108817	132603	295513	61101	286422	217890	182335	239896	164516	210817	236869
PE (38:2)	744	536	807	701	695	501	648	600	393	607	530	736	649	525	711	659	751	774	559	463	590	478	959	706
PE (38:4) A	2083	1324	2327	1395	1606	1588	1292	1423	1765	1062	1727	1774	2404	1187	1493	2155	1955	1701	1315	1380	1448	1426	2363	1797
PE (38:4) B	175894	87607	178323	94619	142419	45165	71345	99607	41974	64142	70307	116106	91469	61341	127410	126837	133629	134035	72652	60011	68308	70824	203121	84941
PE (38:6)	25772	15116	41855	17371	19159	6298	12594	18427	574	7104	7664	10722	18921	4670	17007	15050	22292	15025	8350	6143	561	5635	38771	7867
PE (38:7)	789	349	1136	3093	871	2120	1608	1170	1455	2516	1435	2722	760	1986	2024	7116	748	2687	2198	3292	1128	2386	1303	263
PE (40:6)	6260	883	6868	6608	5518	3674	5277	6372	357	3731	877	6048	6696	2971	10842	13605	5182	6678	1706	3193	605	4129	8979	7510
PE (40:8)	7525	6114	6321	6320	7260	8501	7932	7858	4261	6414	6846	6285	8439	4990	8098	9304	2636	7964	5864	7628	6394	5938	6559	6799
PE (p-34:1) or PE (o-34:2)	33722	13073	31212	58470	35140	89071	56387	77939	103970	180168	99658	156911	169964	77162	67926	139928	31421	121098	106399	72838	154421	162738	87789	173597
PE (p-34:2) or PE (o-34:3)	7783	3332	18771	67639	15316	123047	78013	103942	137346	198852	165555	165975	186813	61504	51630	205438	10904	156629	127173	101839	173636	139834	44973	169992
PE (p-36:1) or PE (o-36:2)	26351	10690	23044	26645	28534	37798	27825	33112	46294	99611	58203	82753	64211	37895	34541	65049	57626	61608	50843	39175	75564	106700	48120	107208
PE (p-36:2) or PE (o-36:3)	16698	7482	15880	36105	20273	54711	40108	42063	62560	92720	79010	94476	76390	45664	42535	79347	15167	72364	54139	54334	77530	87282	41111	99909
PE (p-36:4) or PE (o-36:5)	359662	167612	403612	360730	306271	243720	331889	363606	207766	221240	228839	285785	362596	263032	281008	382356	280434	410298	333255	279569	337878	303691	451664	309387
PE (p-36:5) or PE (o-36:6)	1789	476	1821	2265	1645	1304	1702	2624	1090	1781	1829	3107	4491	1438	2135	3528	1325	3147	2324	1733	2162	1440	2684	2068
PE (p-38:2) or PE (o-38:3)	1629	663	3080	4171	2898	6771	5311	5376	7383	9344	8284	9844	8405	4809	4458	8895	2258	9416	6738	6369	9819	9147	3727	11810
PE (p-38:3) or PE (o-38:4)	29195	14365	38364	7496	29212	8577	6051	7045	7947	11466	8924	10798	11011	4562	5069	11207	40193	8293	5950	7747	8876	10557	5310	13326
PE (p-38:4) or PE (o-38:5)	257287	128988	347101	229174	266500	154827	241752	231065	134932	173469	163047	216830	202813	166810	175760	239702	361941	297437	214564	189656	253144	301017	292884	295609
PE (p-38:5) or PE (o-38:6)	109912	58403	124746	164895	98940	104040	136119	147092	70306	93319	78686	108476	146088	114519	90837	153112	83959	164436	135730	115281	145738	123846	36576	155271
PE (p-38:6) or PE (o-38:7)	20352	17385	31969	17549	19290	13876	18019	21990	9030	10804	10312	11963	17353	10634	18626	13287	21289	15332	12774	10140	11983	11881	31940	10936
PE (p-40:4) or PE (o-40:5)	17716	7850	16145	20960	17771	15627	19861	17936	12558	14363	11682	19497	20868	14829	15068	19920	8094	27377	22036	17926	26359	25914	22653	28882
PE (p-40:5) or PE (o-40:6)	9553	5504	12021	13549	9877	9849	12023	11682	7487	8902	7469	13842	13759	10223	11520	13794	6807	16960	12738	10803	14933	10972	13795	16723
PE (p-40:6) or PE (o-40:7)	9931	6509	18489	10262	10867	9437	13804	12354	6621	8630	7887	8533	9225	6791	8175	8371	12425	10208	8044	7396	8883	11260	11190	11188
PE (p-40:7) or PE (o-40:8)	4975	3823	8495	6893	5450	5435	7260	7651	3349	4699	4221	5564	5521	4783	5054	5281	6587	6161	4870	4379	5103	4709	7028	5619
PG (34:2) A	922	1865	1842	1500	1298	1351	1381	1599	748	1134	1026	163	1757	953	1908	1412	969	2019	1593	1307	1935	1290	2928	1918
PG (40:8)	1295	1181	86	2826	51	2568	62	2554	40	72	1161	1379	1838	853	819	1169	1366	1857	1331	57	55	1452	5496	1601
PI (32:1)	3601	2824	3485	148	2488	3287	5202	125	2029	2584	2979	2698	7851	1795	5341	5356	2296	157	1626	110	45	133	5163	91
PI (34:2)	25392	21633	25074	33945	24234	30949	45432	31731	22894	26840	30197	41090	34924	18420	24663	44728	12736	38438	28070	31166	28588	20497	38603	30045
PI (36:2)	11156	8698	12355	20800	12759	21702	30373	17119	9941	19272	16168	23361	34850	9993	20622	27869	6852	22023	13856	16226	15483	12201	23237	20649
PI (36:4)	92672	44102	106716	121284	66194	104570	122523	142540	117514	120420	124491	196582	144775	99668	77462	239646	72301	229179	169342	126171		147904	128996	207733
PI (38:4)	101508	53806	174446	323339	119857	200785	125930	255882	164973	282696	166269	265754	334720	133504	151880	15880	202324	311948	205931	165996	279204	394978	175535	471544
SM (d32:1)	1723	760	1165	457	1104	116	85	67	288	426	40	576	421	424	797	468	1003	90	257	295	182	343	1632	256
SM (d33:1)	931	487	56	94	49	2529	28	349	118	115	176	183		165	31		523	3787	71	195	2733	3222	76	3000
SM (d34:0)	922	680	759	580	982	932	782	865	753	900	1215	1093	1600	1193	1410	1341	554	1079	755	1195	1219	1061	771	849
SM (d34:1)	89729	56755	94647	49207	78909	30267	40936	54210	28767	33633	42468	49119	39985	44053	58326	47628	83206	50923	36993	39116	32725	38823	73888	34803
SM (d34:2)	627	1025	2258	1648	1379	213	1223	1402	1090	1140	1545	1854	1038	1512	1511	1359	1949	1255	1408	1306	1134	838	733	819
SM (d36:1)	23974	16506	28420	19814	27837	9921	16764	17942	8730	11941	14437	16473	13678	12918	17827	15253	23249	16360	12051	12299	11723	13591	18737	11227
SM (d36:2)	1457	2928	3364	5843	5325	2143	2129	4522	3514	4144	2329	1082	418	4253	4939	3880	1844	4698	3218	2460	3286	2808	1485	3660
SM (d38:0)	3123	2429	3405	3040	3622	1856	1448	1998	1319	576	1007	1961	1279	1686	1742	1169	2885	879	1361	1369	3721	560	2280	521
SM (d38:1)	13516	10104	15325	12291	18288	6266	9814	8491	5575	6013	7379	9139	7367	7391	11208	8744	11574	8053	6593	6310	6257	7146	11660	5239
SM (d39:1)	1266	747	1237	1623	1452	1296	1161	1369	1095	1630	1077	1529	813	1510	1278	1704	663	1127	1161	1088	1860	2890	1465	2744
SM (d40:0)	128	579	5400	9238	6242	9978	21029	14075	12843	8113	19762	20536	18402	7024	12362	11188	3420	14129	10431	16434	13575	8874	6211	5391
SM (d40:1)	32285	19462	28990	29027	36448	18307	18284	23989	20945	27366	19679	24184	23995	21766	23104	27549	23323	26218	21630	18099	27657	32026	32726	31183
SM (d40:2) A	1708	1471	1486	1360	1688	895	1116	1393	874	898	1377	1346	1278	1137	1292	1614	1187	1281	1007	1108	916	905	1362	950
SM (d40:2) B	1370	1102	1189	1129	1484	335	709	860	637	717	658	853	573	685	667	1238	1245	774	657	302	216	430	1260	159
SM (d41:1)	6946	4261	7524	8714	7807	4487	3765	6167	5644	7284	4546	5283	1912	6312	4907	1557	4729	6244	5362	4193	5897	7779	6900	8486
SM (d41:2)	287	135	286	238	2590	1213	349	269	231	1329	269	1911	321	259	1952	332	237	1884	1512	241	1166	1570	242	1549
SM (d42:0)	8357	4677	8498	5207	8395	3069	4817	5964	3894	3926	4355	4851	5040	3922	5189	4940	7385	5436	3976	4407	3804	4361	8220	3500
SM (d42:1)	63580	32633	57403	30676	57091	15314	20743	31983	18272	23473	22241	26459	24605	22605	29223	29015	51996	30938	21199	19293	20728	27665	59999	21576
SM (d42:2) A	36884	21673	41948	24886	34634	13191	16857	24704	13627	15802	19467	23204	17874	19586	25844	21157	36921	22432	18060	17902	14595	17132	29437	17081
SM (d42:2) B	2464	1526	2435	1314	2854	187	1263	1811	554	853	1047	1897	1087	754	2367	1206	2610	835	1261	1094	714	1158	4441	1120
SM (d42:3) A	8040	6883	8028	7999	10120	7375	7796	8417	6152	9977	7642	10618	9094	6709	8594	9117	10327	9819	7792	7104	8053	7359	8834	11353
SM (d42:3) B	6542	4084	6298	3865	5677	1950	2369	3744	2417	2263	2951	3078	2451	2893	4001	3587	5631	2932	2379	2795	1922	2577	4466	2247
SM (d43:1)	788	450	828	532	629	344	422	537	3382	397	2580	2432	345	514	1782	565	494	483	3622	427	319	457	754	430
SM (d43:2)	431	162	829	1030	699	728	1903	1360	807	482	1196	1288	940	595	944	1189	367	1077	567	877	887	717	527	407
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Identifier	Batch m/z	Batch RT	Adduct	Comment	Formula	InChI Key
Ceramide (d33:1)	5.32_558.47 _5.48_568.5	558.4655 _582.5109	5.351	[M+Cl]- _[M+HCOO]-	No MSMS, matches accurate mass, ionization pattern, and isotope pattern	C33H65NO3	QBFXCLDNTKBAPQ-STSAHMJASA-N
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]-	no MSMS	C34H67NO3	YDNKGFDKKRUKPY-TURZORIXSA-N
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]-	no MSMS	C40H81NO3	SXPRAKSDHOEHIG-ZESVVUHVSA-N
Ceramide (d40:1)	7.74_656.58 _7.91_666.6	656.5756 _680.6193	7.857	[M+Cl]- _[M+HCOO]-	no MSMS	C40H79NO3	KEPQASGDXIEOIL-GLQCRSEXSA-N
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]-	no MSMS	C42H85NO3	BPLYVSYSBPLDOA-WVILEFPPSA-N
Ceramide (d42:1)	8.37_684.61 _8.52_694.64	684.61 _708.6507	8.497	[M+Cl]- _[M+HCOO]-	no MSMS	C42H83NO3	ZJVVOYPTFQEGPH-AUTSUKAISA-N
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	7.82_682.59 _7.89_692.62	682.591 _706.6355	8.023	[M+Cl]- _[M+HCOO]- B		C42H81NO3	VJSBNBBOSZJDKB-KPEYJIHVSA-N
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]-	no MSMS	C18H32O2	JBYXPOFIGCOSSB-XBLVEGMJSA-N
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
GlcCer (d38:1)	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]-	no MSMS	C46H89NO8	YIGARKIIFOHVPF-YAEABVQUSA-N
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]-	no MSMS	C48H93NO8	POQRWMRXUOPCLD-AAAFHMTMSA-N
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 _5.02_760.56	750.5285 _774.5733	4.886	[M+Cl]- _[M+HCOO]-	Accurate Mass Match/noMSMS	C40H77NO9	YYILQTLJZBSOCA-IMJQGFQJSA-N
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]-	no MSMS	C26H52NO7P	YAMUFBLWGFFICM-PTGWMXDISA-N
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 (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]-	GPCho(16:0/16:0)	C40H80NO8P	KILNVBDSWZSGLL-KXQOOQHDSA-N
PC (32:1)	5.09_776.54	790.5604	4.952	[M+HCOO]-	GPCho(16:0/16:1(7Z))	C40H78NO8P	QIBZFHLFHCIUOT-NPBIGWJUSA-N
PC (32:2)	4.56_774.53	788.5442	4.558	[M+HCOO]-	GPCho(14:0/18:2(2E,4E))	C40H76NO8P	GPWHCUUIQMGELX-VHQDNGOZSA-N
PC (33:1)	5.4_790.56	804.5761	5.276	[M+HCOO]-	GPCho(15:0/18:1(11E))	C41H80NO8P	GXTATYLPYLLNLV-MGIDVFSBSA-N
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]-	GPCho(16:0/18:0)	C42H84NO8P	PZNPLUBHRSSFHT-RRHRGVEJSA-N
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]-	matched from Neg mode	C40H80NO8P	CNNSEHUKQJCGTE-UPPWDXJYSA-N
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]-	matched from Neg mode	C43H84NO8P	MFHIZGSSDZJFKD-IYEJTHTFSA-N
PC (35:2)	5.56_816.58	830.5917	5.501	[M+HCOO]-	GPCho(17:0/18:2(2E,4E))	C43H82NO8P	ZSKWZJYUVZYDQU-WESJWMGVSA-N
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]-	GPCho(18:0/18:1(11E))	C44H86NO8P	ATHVAWFAEPLPPQ-VRDBWYNSSA-N
PC (36:2)	5.89_830.59	844.6074	5.851	[M+HCOO]-	GPCho(18:0/18:2(2E,4E))	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	GPCho(18:1(11E)/18:2(2E,4E))	C44H82NO8P	YPAZQMWFRMHBBM-CLKMJQEKSA-N
PC (36:4) A	4.81_826.56	840.5761	4.802	[M+HCOO]- A	GPCho(16:0/20:4(5E,8E,11E,14E))	C44H80NO8P	IIZPXYDJLKNOIY-JXPKJXOSSA-N
PC (36:4) B	5.12_826.56	840.5761	4.986	[M+HCOO]- B	GPCho(16:0/20:4(5E,8E,11E,14E))	C44H80NO8P	IIZPXYDJLKNOIY-JXPKJXOSSA-N
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]-	no MSMS	C45H82NO8P	QRPUCJXFPYFTMB-FBFLODOBSA-N
PC (38:2)	6.49_858.62	872.6381	6.384	[M+HCOO]-	GPCho(18:2(2E,4E)/20:0)	C46H88NO8P	KXXLFCAPKGRXBT-FMJYHZMHSA-N
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	GPCho(16:0/22:4(7Z,10Z,13Z,16Z))	C46H84NO8P	PSVRFUPOQYJOOZ-QNPWAGBNSA-N
PC (38:5) A	5.16_852.58	866.5922	5.108	[M+HCOO]- A	GPCho(18:1(11E)/20:4(5E,8E,11E,14E))	C46H82NO8P	YLWBKBDNHWQEFU-YJXJLLHLSA-N
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]-	GPCho(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	C46H80NO8P	PLZBTDKJYHXIEW-DZUXOTHRSA-N
PC (40:4)	6.29_882.62	896.6381	6.22	[M+HCOO]-	GPCho(18:0/22:4(7Z,10Z,13Z,16Z))	C48H88NO8P	QQIYXJBHMDYXHH-NMUBDWGHSA-N
PC (40:5) A	5.76_880.61	894.623	5.845	[M+HCOO]- A	GPCho(18:0/22:5(4Z,7Z,10Z,13Z,16Z))	C48H86NO8P	LJFKFKIYUJNFPZ-ZLFSCUDPSA-N
PC (40:5) B	5.86_880.61	894.6219	5.995	[M+HCOO]- B		C48H86NO8P	LJFKFKIYUJNFPZ-ZLFSCUDPSA-N
PC (40:6) A	5.12_878.59	892.6076	5.558	[M+HCOO]- A		C48H84NO8P	FYVNIFOYDIIODX-KNKJIUSSSA-N
PC (40:6) B	5.43_868.56 _5.55_878.59	868.5622 _892.6076	5.551	[M+Cl]- _[M+HCOO]- B	GPCho(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	C48H84NO8P	FYVNIFOYDIIODX-KNKJIUSSSA-N
PC (40:7)	4.88_876.58	890.5905	4.846	[M+HCOO]-		C48H82NO8P	BPUROMFCPFGBOT-ZEGPSQTJSA-N
PC (40:8)	4.59_874.56	888.5756	4.558	[M+HCOO]-	GPCho(20:4(5E,8E,11E,14E)/20:4(5E,8E,11E,14E))	C48H80NO8P	BFCSBEFTXQRIOJ-IMYLGOOQSA-N
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]-	no MSMS	C42H84NO7P	QCGUXAIDEOWPBV-SNKLRXETSA-N
PC (p-34:1) or PC (o-34:2) A	5.56_788.58	802.5962	5.568	[M+HCOO]- A	no MSMS	C42H82NO7P	MBRHHFWRXQYYAN-RTVLTNFHSA-N
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]-	no MSMS	C42H80NO7P	QLEHHUPUHJPURI-PWYDUFMYSA-N
PC (p-36:1) or PC (o-36:2)	6.3_816.61	830.6276	6.236	[M+HCOO]-		C44H86NO7P	ZOTYCHIFTCFAHC-KOUVQCMKSA-N
PC (p-36:2) or PC (o-36:3)	5.66_814.6	828.611	5.601	[M+HCOO]-	no MSMS	C44H84NO7P	DIHWZUCEXWUHOD-IIVNATNGSA-N
PC (p-36:3) or PC (o-36:4)	5.51_812.58	826.5968	5.458	[M+HCOO]-	no MSMS	C44H82NO7P	SOUZQPFUXRVDGK-KCTKZSJBSA-N
PC (p-36:4) or PC (o-36:5) A	5.23_800.84	814.554	5.046	[M+Cl]- A	no MSMS	C44H80NO7P	IOYKZPNDXIIXLN-LOQSCQKMSA-N
PC (p-36:4) or PC (o-36:5) B	5.4_810.57	824.5811	5.26	[M+HCOO]- B	no MSMS	C44H80NO7P	IOYKZPNDXIIXLN-LOQSCQKMSA-N
PC (p-38:3) or PC (o-38:4)	6.13_840.61	854.6281	6.136	[M+HCOO]-	GPCho(17:0/20:4(5E,8E,11E,14E))	C46H86NO7P	GWBOVQHRCURSPU-QMFAPAEZSA-N
PC (p-38:4) or PC (o-38:5) A	5.55_838.6	852.6124	5.491	[M+HCOO]- A	no MSMS	C46H84NO7P	DBQMOXDLWKVKKG-REWQMPQJSA-N
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-40:3) or PC (o-40:4)	6.66_868.64	882.6584	6.759	[M+HCOO]-		C48H90NO7P
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]-	GPEtn(16:0/18:2(2E,4E))	C39H74NO8P	HBZNVZIRJWODIB-NHCUFCNUSA-N
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]-	no MSMS	C41H80NO8P	JQKOHRZNEOQNJE-ZZEZOPTASA-N
PE (36:2)	6.03_742.54	742.5392	6.045	[M-H]-	GPEtn(18:0/18:2(2E,4E))	C41H78NO8P	MWRBNPKJOOWZPW-CLFAGFIQSA-N
PE (36:3)	5.43_740.52	740.523	5.351	[M-H]-	GPEtn(18:1(11E)/18:2(2E,4E))	C41H76NO8P	DOILLFCKSSPXMF-ZKZIFNJMSA-N
PE (36:4)	5.3_738.51	738.5079	5.166	[M-H]-	GPEtn(16:0/20:4(5E,8E,11E,14E))	C41H74NO8P	DUQDVNACTOXOJA-KTKXOIIHSA-N
PE (38:2)	5.88_770.57	770.5705	5.841	[M-H]-	GPEtn(18:2(2E,4E)/20:0)	C43H82NO8P	CLPMAPXZURYSNH-CNBLIUODSA-N
PE (38:4) A	5.11_766.54	766.5392	5.138	[M-H]- A	GPEtn(18:0/20:4(5E,8E,11E,14E))	C43H78NO8P	ANRKEHNWXKCXDB-BHFWLYLHSA-N
PE (38:4) B	5.93_766.54	766.5392	5.934	[M-H]- B	no MSMS	C43H78NO8P	ANRKEHNWXKCXDB-BHFWLYLHSA-N
PE (38:6)	5.11_762.51	762.5079	4.985	[M-H]-	GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	C43H74NO8P	VRBJSZDBPQLNEM-PFTGJCAASA-N
PE (38:7)	4.60_760.49	760.4918	4.61	[M-H]-		C43H72NO8P	PMUXXFUNXMXIFC-OOPCQFHCSA-N
PE (40:6)	4.96_790.54	790.5392	5.058	[M-H]-	no MSMS	C45H78NO8P	FEABWDMFZNBFCT-KUVQHVNNSA-N
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]-	PE(P-16:0/18:1(11E))	C39H76NO7P
PE (p-34:2) or PE (o-34:3)	5.72_698.51	698.5127	5.684	[M-H]-	PE(P-16:0/18:2(2E,4E))	C39H74NO7P
PE (p-36:1) or PE (o-36:2)	6.96_728.56	728.5594	6.867	[M-H]-	PE(P-18:0/18:1(11E))	C41H80NO7P
PE (p-36:2) or PE (o-36:3)	6.43_726.54	726.5443	6.309	[M-H]-	PE(P-18:0/18:2(2E,4E))	C41H78NO7P	XVXISDREVDGQPX-PISDLAQISA-N
PE (p-36:4) or PE (o-36:5)	5.55_722.51	722.513	5.559	[M-H]-	PE(P-16:0/20:4(5E,8E,11E,14E))	C41H74NO7P	UUYSKERSKRMYME-MAIXUNBTSA-N
PE (p-36:5) or PE (o-36:6)	5.13_720.5	720.4974	5.027	[M-H]-	PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))	C41H72NO7P	RLLOITCRNQRGJD-DFAKUSJGSA-N
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]-	PE(P-18:0/20:4(5E,8E,11E,14E))	C43H78NO7P	URPXXNCTXCOATD-FXMFQVEGSA-N
PE (p-38:5) or PE (o-38:6)	5.65_748.53	748.5287	5.618	[M-H]-	no MSMS	C43H76NO7P	KCNBSSYOJRUKOM-JALPNNRCSA-N
PE (p-38:6) or PE (o-38:7)	5.41_746.51	746.513	5.286	[M-H]-	PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	C43H74NO7P	WVGALBKSWOUIEZ-XNHMFJFDSA-N
PE (p-40:4) or PE (o-40:5)	6.89_778.58	778.5752	6.879	[M-H]-	PE(P-20:0/20:4(5E,8E,11E,14E))	C45H82NO7P
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]-	PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	C45H78NO7P	FIJFPUAJUDAZEY-MNDXXDKYSA-N
PE (p-40:7) or PE (o-40:8)	5.48_772.53	772.5281	5.351	[M-H]-		C45H76NO7P
PG (34:2) A	4.32_745.50	745.5023	4.439	[M-H]-		C40H75O10P	VCYYBLIRAQBPTM-GDNUZSQHSA-N
PG (40:8)	3.89_817.50	817.5019	4.007	[M-H]-		C46H75O10P	GMXYXYLCBAOPHA-KNVYJNGISA-N
PI (32:1)	4.47_807.5	807.5028	4.336	[M-H]-		C41H77O13P	RNXWIPLNUTUDRT-YHSIYXGOSA-N
PI (34:2)	4.6_833.52	833.5186	4.158	[M-H]-	GPIns(16:0/18:2(2E,4E))	C43H79O13P	ZPUUVEHXYAPJAQ-KOHXHNRGSA-N
PI (36:2)	5.16_861.55	861.5499	4.658	[M-H]-	GPIns(18:0/18:2(2E,4E))	C45H83O13P	KZVRAFHIKMDULK-PDPKURFXSA-N
PI (36:4)	4.48_857.52	857.5186	4.386	[M-H]-	GPIns(16:0/20:4(5E,8E,11E,14E))	C45H79O13P	WPXXYOUAQYYXER-BFRKKRKTSA-N
PI (38:4)	5.07_885.55	885.5499	4.558	[M-H]-	GPIns(18:0/20:4(5E,8E,11E,14E))	C47H83O13P	KRTOMQDUKGRFDJ-MWZLTEOLSA-N
SM (d32:1)	4.26_719.53	733.5496	4.316	[M+HCOO]-	no MSMS	C37H75N2O6P	KYICBZWZQPCUMO-PSALXKTOSA-N
SM (d33:1)	4.56_733.55	747.5653	4.453	[M+HCOO]-	no MSMS	C38H77N2O6P	LQINJRUGTUOHGS-YPDYIYJKSA-N
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]-	no MSMS	C39H77N2O6P	YLWSJLLZUHSIEA-CKSUKHGVSA-N
SM (d36:1)	5.42_765.57 _5.56_775.6	765.5673 _789.6128	5.568	[M+Cl]- _[M+HCOO]-	no MSMS	C41H83N2O6P	LKQLRGMMMAHREN-YJFXYUILSA-N
SM (d36:2)	4.87_763.55	763.5534	4.885	[M+Cl]-	Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]-	C41H81N2O6P	NBEADXWAAWCCDG-QDDWGVBQSA-N
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]-	no MSMS	C43H87N2O6P	AADLTHQNYQJHQV-SVLGDMRNSA-N
SM (d39:1)	6.63_817.64	831.6571	6.576	[M+HCOO]-		C44H89N2O6P	YXSZOBWVQJIWNE-LUJNSPTCSA-N
SM (d40:0)	7.26_833.67	847.6905	7.239	[M+HCOO]-		C45H93N2O6P	FONAXCRWZQFJHY-JCGOJSMZSA-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]-	no MSMS	C46H91N2O6P	JBDGKEXQKCCQFK-JWQIMADESA-N
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	no MSMS	C47H93N2O6P	DACOGJMBYLZYDH-GXJPFUDISA-N
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]-	no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-	C47H91N2O6P	TXFLWJQVQCDUDZ-BRUGZULGSA-N
SM (d42:3) B	6.35_855.66	869.6754	6.293	[M+HCOO]-	no MSMS	C47H91N2O6P	TXFLWJQVQCDUDZ-BRUGZULGSA-N
SM (d43:1)	7.67_873.70	887.7172	7.824	[M+HCOO]-		C48H97N2O6P	LXMARZYBSFYVSY-KUQVZNNZSA-N
SM (d43:2)	7.23_871.69	885.7061	7.108	[M+HCOO]-		C48H95N2O6P	PBROMOQAZGFDHQ-GPQOMLTASA-N
METABOLITES_END
#END