#METABOLOMICS WORKBENCH araskind_20170714_082121 DATATRACK_ID:1134 STUDY_ID:ST000823 ANALYSIS_ID:AN001308 PROJECT_ID:PR000510
VERSION             	1
CREATED_ON             	August 2, 2017, 11:14 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic
PR:PROJECT_TITLE                 	Mucinous Neoplasm
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Identify novel cystic fluid biomarkers to guide clinical management of patients
PR:PROJECT_SUMMARY               	with intraductal pancreatic mucinous neoplasm (IPMN) by metabolic profiling of
PR:PROJECT_SUMMARY               	the cyst fluid.
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Pathology
PR:LABORATORY                    	Shi Lab
PR:LAST_NAME                     	Shi
PR:FIRST_NAME                    	Jiaqi
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	jiaqis@umich.edu
PR:PHONE                         	734-647-3967
#STUDY
ST:STUDY_TITLE                   	Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic
ST:STUDY_TITLE                   	Mucinous Neoplasm
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	The pancreatic cyst fluids were collected using a syringe aspiration of the cyst
ST:STUDY_SUMMARY                 	fluid immediately after surgical resection of the lesion. The cyst fluid were
ST:STUDY_SUMMARY                 	then aliquoted and stored in -80C freezer until ready to use. We plan on
ST:STUDY_SUMMARY                 	performing untargeted metabolomics analysis and unknown lipid analysis and
ST:STUDY_SUMMARY                 	identification on these pancreatic cyst fluid to find potential biomarkers that
ST:STUDY_SUMMARY                 	correlate with histopathological assessment and clinical behavior of these
ST:STUDY_SUMMARY                 	cystic lesions and thus to guide clinical management of patients. Abbreviations:
ST:STUDY_SUMMARY                 	IPMN - Intraductal Pancreatic Mucinous Neoplasm; MCN - mucinous cystic neoplasm;
ST:STUDY_SUMMARY                 	SCA - serous cystadenoma.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	5
ST:TOTAL_SUBJECTS                	10
#SUBJECT
SU:SUBJECT_TYPE                  	HUMAN
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0017554	S00027596	Diagnosis:MCN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017555	S00027597	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017556	S00027598	Diagnosis:SCA | Dysplasia:N/A	
SUBJECT_SAMPLE_FACTORS           	SU0017557	S00027599	Diagnosis:SCA | Dysplasia:N/A	
SUBJECT_SAMPLE_FACTORS           	SU0017558	S00027600	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017559	S00027601	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017560	S00027602	Diagnosis:MCN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017561	S00027603	Diagnosis:MCN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017562	S00027604	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017563	S00027605	Diagnosis:SCA | Dysplasia:N/A	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	A003_-_Untargeted_Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
MS:INSTRUMENT_NAME               	ABI Sciex 5600+ TripleTOF
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A004 - Shotgun Lipidomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	ABI Sciex 5600+ TripleTOF
MS:INSTRUMENT_TYPE               	Triple TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00027596	S00027597	S00027598	S00027599	S00027600	S00027601	S00027602	S00027603	S00027604	S00027605
Factors	Diagnosis:MCN | Dysplasia:LGD	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:SCA | Dysplasia:N/A	Diagnosis:SCA | Dysplasia:N/A	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:MCN | Dysplasia:LGD	Diagnosis:MCN | Dysplasia:LGD	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:SCA | Dysplasia:N/A
CerP 32:1; [M-H]-@5.19	484	12039	3232	999		52	5344	356	3604	444
CerP 33:1; [M-H]-@5.54	94	9132	1013	794		635	2288	458	3259	858
CerP 34:0; [M-H]-@6.16	1349	17466	2630	1207	823		63030	1079	14118	735
CerP 34:1; [M-H]-@5.92	12136	139090	46641	16608	2543	3791	138160	521	55435	8042
CerP 34:2; [M-H]-@5.36	236	58173	3653	1536	341	914	9728	360	4574	2595
CerP 35:1; [M-H]-@6.22	125490	118486	91900	125380	126906	89153	73477	142718	86311	113215
FFA(16:0)	7432943	14929610	42514015	36767770	37151792	37043501	6514458	4920582	43175697	37123746
FFA(18:0)	8014743	10548450	50882953	52330980	50781521	50161080	7417688	5386672	54268065	49244896
FFA(18:1)	1330977	17298570	42844506	9315358	1165649	1250837	1670704	1489701	30566299	7946802
FFA(18:2)	443651	11317523	27250112	6048693	150619	190002	445455	960698	17585819	5743263
FFA(20:0)	384632	285003	4551280	3902259	3767029	3688973	274755	181824	4639319	3460298
FFA(20:1)	82239	382434	3116908	261222	182255	188250	55257	31359	2912950	234122
FFA(20:2)	36618	383655	1814439	128697	45431	55368	35395	15572	1411657	164589
FFA(20:4) Arachidonic acid	542495	2052700	14026366	378168	48299	83132	658002	117824	1660881	453534
FFA(22:0)	509006	415982	2399719	1935276	1839997	1775157	460577	198622	2525848	1757885
FFA(22:1)	57762	72515	473440	104543	112642	178873	51322	31571	443086	115298
FFA(22:2)	7719	33104	101512	39119	21158	23041	5607	4109	105194	44800
FFA(22:3)	21019	44825	230539	20051	18972	27757	7596	2397	119512	11827
FFA(24:0)	254862	456006	591933	213302	238439	206235	1748507	184178	1128453	265482
FFA(24:1)	51214	379630	172543	94346	13949	7887	224175	7506	324745	103577
FFA(24:2)	12126	111853	57121	32842	4583	4433	18222	1484	58607	22640
FFA(24:3)	1574	17483	18293	3913	3207	714	3272	258	10336	2977
IS PC 34:0;[M-Ac-H]-	542365	605156	722830	767054	834703	739900	528751	599089	654382	703080
N-(15Z-tetracosenoyl)-sphing-4-enine; [M-H]-@8.50	36280	68145	125455	10200	2840	4535	110067	1453	89575	5021
N-(dodecanoyl)-sphing-4-enine; [M-H]-@5.56	8160	12215	14493	9817	13952	11504	13803	8447	11714	8129
N-(hexadecanoyl)-sphing-4-enine; [M-H]-@6.90	35627	65010	357260	16128	30298	18393	676449	12806	318404	16959
N-(hexadecanoyl)-sphinganine; [M-H]-@7.11	4877	11851	26026	6545	2901	4279	140255	3131	111052	3311
N-(tetracosanoyl)-sphing-4-enine; [M-H]-@8.95	25424	73547	112435	24424	16282	5878	243326	6977	104848	8718
PA 34:1; [M-H]-@6.72	226	26208	6397	6015	1156	1686	275	809		1007
PA 34:2; [M-H]-@6.24		6159	5329	3226	541	361	1265	152	2606	
PA 34:3; [M-H]-@5.64	267	697			69		509	93		111
PA 36:4; [M-H]-@6.05	506	1248	373				1692	942		
PA 38:5; [M-H]-@5.96	232	3672	4493	2584	2755	442	3690	929	1060	867
PA 38:6; [M-H]-@6.12	439	700		1335	96	140	31	138	1289	
PC 32:0; [M-Ac-H]-@6.67	16751	131900	58241	106001	4233	9668	16411	5805	19919	32170
PC 32:2; [M-Ac-H]-@5.62	1036	3698	1620	4706	495	93	2132	2415		602
PC 33:1; [M-Ac-H]-@6.47	1510	10524	3601		1320	494		4595	1538	3628
PC 33:2; [M-Ac-H]-@6.00	987	9641	2747	724	168	714	32551	526	165	471
PC 34:1; [M-Ac-H]-@6.75	12341	277760	109400	157720	6020	8821	50359	5017	32632	43374
PC 34:2; [M-Ac-H]-@6.31	5470	160105	47600	59017	1841	5147	23629	1480	11232	31927
PC 34:3; [M-Ac-H]-@5.82	701	4939	320			176	3433	470	2441	
PC 34:4; [M-Ac-H]-@5.64	80	819	575	1017	592	319		216		
PC 35:2; [M-Ac-H]-@6.60	278	6351		7408	735	970		1396	675	3922
PC 35:3; [M-Ac-H]-@6.14	1663	6955	1049	781	1199	343	2438	415	1731	517
PC 35:4; [M-Ac-H]-@5.97	1617	4325	1520	1403	1293	233	3475	458	6876	1935
PC 36:0; [M-Ac-H]-@7.80	18442	22290	92113	21244	20354	10197	117797	12730	64371	11135
PC 36:1; [M-Ac-H]-@7.34	912	61097	31574	32860	2665	3662	39373	649	17596	4529
PC 36:2; [M-Ac-H]-@6.92	4848	185539	40208	117293	4282	4952	18256	2826	8595	38659
PC 36:3; [M-Ac-H]-@6.47	529	53836	8449	46452		486		744	5353	5654
PC 36:4; [M-Ac-H]-@6.23	3339	52421	7247	15325	864	1724	11340	1031		6064
PC 36:5; [M-Ac-H]-@5.72	517	7135		650	1301	719	649	22	331	794
PC 36:6; [M-Ac-H]-@5.49	1654	480		1210		1122	389	5	513	
PC 37:3; [M-Ac-H]-@6.74	609	1858	1555	1789	370			46		976
PC 37:4; [M-Ac-H]-@6.53	1480	11239	656	1535	908	720	531	326		935
PC 38:2; [M-Ac-H]-@7.45	4969	21292	4753	13689	3926	2141	5681		4984	4912
PC 38:3; [M-Ac-H]-@7.13	2830	31512	4341	22878	1560	885	1608		2050	4226
PC 38:4; [M-Ac-H]-@6.83	2891	80627	2576	54710	1171	799	7962			16541
PC 38:5; [M-Ac-H]-@6.45	1474	25266	467	12018	773	1340	6315	892	7462	3619
PC 38:6; [M-Ac-H]-@6.06	5564	18235	13699	751	1351	327		1587	806	884
PC 38:7; [M-Ac-H]-@5.54	643			708	152	767	1038	265	127	
PC 40:4; [M-Ac-H]-@7.34		11478		10301	870		24907	338	10410	2394
PC 40:5; [M-Ac-H]-@7.03	1679	15143	11558	5521	471	664	106224	2541	40430	3741
PC 40:6; [M-Ac-H]-@6.72	1648	13929	18720	7141	1132	70	107557	2470	41960	4867
PC 40:7; [M-Ac-H]-@6.31	1925	3572	3839	2552	738	483	8907	344	7902	
PC 40:8; [M-Ac-H]-@5.84	276	467			106	312	295	2434		537
PE 30:0; [M-H]-@6.15	1047	1545	475	173	865		2674	500		681
PE 32:0; [M-H]-@5.45	376	3634	469	431	322		18510	278	22165	1824
PE 32:1; [M-H]-@6.30	3867	4939	3691	4132	4859	2767	14005	5457	7880	2272
PE 32:1; [M-H]-@5.44		2748	234				1091	86	531	418
PE 32:2; [M-H]-@5.79	531	795		135	256	711		883	180	313
PE 33:0; [M-H]-@7.10	5850	13497	9784	5769	9211	4848	5267	9592	12711	7073
PE 33:1; [M-H]-@6.60		2917	1665	1937	120	1003		69	4216	1746
PE 33:2; [M-H]-@6.14	971	4332	1358	1091	512	896	5394	470	2221	468
PE 34:0; [M-H]-@5.98	6167	33022	8333	2585	2341	924	293872	2752	218457	8294
PE 34:1; [M-H]-@6.91	5876	29929	21588	8910	4898	3786	60035	4025	82947	5388
PE 34:1; [M-H]-@6.12	12358	21224	13196	17548	13844	11393	18934	18319	10102	12762
PE 34:2; [M-H]-@6.46	7467	10379	18093	7744	1564	2355	30909	7740	7712	4613
PE 34:2; [M-H]-@5.16	149	2193	503	175	1029		37762	253	16892	233
PE 34:3; [M-H]-@5.98	11508	9209	4895	11444	13149	14426	14190	12234	6476	7417
PE 35:0; [M-H]-@7.61	3820	9714	12793	11343	8267	6319	20117	5624	19278	17274
PE 35:0; [M-H]-@6.33	802	3078	2123		417	218	18804	1601	16780	2430
PE 35:1; [M-H]-@5.89		2254				1734	53204	531	39631	2973
PE 35:2; [M-H]-@6.72	2295	12091	2038	4359	1574	1977	3340	2113	5015	490
PE 35:4; [M-H]-@6.13	3261	5220	2277	5278	557	962	3127	357	2514	1499
PE 36:0; [M-H]-@7.88	42709	101603	96439	61908	47512	35963	105456	61391	67541	55397
PE 36:1; [M-H]-@6.19	2330	27805	11467	6298	760	1644	443721	1976	187173	9825
PE 36:1; [M-H]-@7.47	9574	26421	57376	27357	36621	39097	94374	3141	303901	23338
PE 36:2; [M-H]-@7.02	17727	54798	7504	14711	8616	7882	74451	7050	69776	14900
PE 36:2; [M-H]-@5.70			3851	1306	498	497	59241	630	37938	3357
PE 36:3; [M-H]-@6.60	6701	11456	3743	6195	803	1473	25822	444	16364	1394
PE 36:3; [M-H]-@5.26		1745	528			493	52396	103	19394	725
PE 36:4; [M-H]-@6.24	22563	15510	9839	5489	6913	6500	16250	3553	5788	7293
PE 36:5; [M-H]-@5.93	8965	21000	2216	1860	300	1506	6645	538	2582	639
PE 37:4; [M-H]-@6.77	4181	20323	996	17089	9130				6726	9151
PE 38:0; [M-H]-@7.78	8909	20822	13210	6696	9496	7914	10358	10094	5042	7238
PE 38:2; [M-H]-@7.63	722	1984	4463	1375	1478	2652	8103		17707	1751
PE 38:3; [M-H]-@7.26	29237	3806	11695	5593	14001	8977	22916	2807	42422	9417
PE 38:4; [M-H]-@7.06	211724	219407	47036	44577	21901	27502	41755	13405	22043	21412
PE 38:5; [M-H]-@6.58	34837	68040	39787	26052	11527	14004	16507	8767	13817	13872
PE 38:6; [M-H]-@6.21	66476	67006	67913	19955	19919	11126	43897	12607	17600	3754
PE 40:2; [M-H]-@7.47	3148	24913	5225	10766	1115	3886	4177	2837		5507
PE 40:4; [M-H]-@7.45	1637		7362		3405	1168	4256	20	8293	5110
PE 40:5; [M-H]-@7.12	3407		4722	2780	1141	2546	7080	477		870
PE 40:6; [M-H]-@6.96	11756	26490	5905	10444	1925	4079		1506		3821
PE 40:7; [M-H]-@6.43	5832	13425		3505	1531	446	41003	2304	21077	1045
PE 40:8; [M-H]-@5.97	4785	4411		800	1250	716	3627	676	112	340
PE 42:10; [M-H]-@5.90	116	1250	1184		513	541	11307	1318	772	
PG 32:0; [M-H]-@5.91	10186	23260	29028	11061	1767	3845	25119	8660	25450	4546
PG 33:0; [M-H]-@6.21	35193	57105	44250	36936	32299	19541	112274	32572	58726	26765
PG 34:1; [M-H]-@5.90	55963	159583	108166	4484	4859	1586	65935	2973	99077	4468
PG 34:2; [M-H]-@5.46	4748	15021	2906	142	754	777	6170	320	13961	1092
PG 35:2; [M-H]-@5.63	821	1800	1242	376	195	401			20092	
PG 36:0; [M-H]-@7.03	54513	300009	98423	95114	45562	35080	62011	60138		43582
PG 36:2; [M-H]-@5.99	25509	187378	45508	14352	880	461	157764	4057	502457	6882
PG 36:3; [M-H]-@5.51	4084	58161	11449	3949			24150	618	45768	1036
PG 38:4; [M-H]-@5.67	842	12343	873	458	873	496	28179	455	48030	
PG 38:5; [M-H]-@5.39	1365	18900	1328	1736			5918	451		
PG 40:5; [M-H]-@5.93	2181	23279	4944	828	57	439	19328	724	21318	1220
PG 40:7; [M-H]-@5.31	158	14911	1403	2466	209	174	5906	264	15342	923
PI 34:2; [M-H]-@5.37	1198	3923	10049	2530	1354	1400	1045	92	2486	2391
PI 36:1; [M-H]-@6.44	209		35094	1936	1130	439	21233	214	15588	1446
PI 36:2; [M-H]-@6.03	5643	55145	53045	14457	328	1621	64180	1395	9284	5817
PI 36:4; [M-H]-@5.39	4138	6471	5733	3973	3931	2315	566	2048	2055	1084
PI 38:4; [M-H]-@6.03	19352	212278	85813	23575	4039	3936	123211	3395	14324	5029
PI 38:5; [M-H]-@5.50	2310	8807	4966	6693	1003	222	1996	678	712	1
PS 34:0; [M-H]-@6.49	211492	393754	586701	360804	165323	182407	583003	405215	205244	146992
PS 34:0; [M-H]-@7.39		71157	240993	226573	128088	128491		63244	80936	138737
PS 34:0; [M-H]-@7.56		71157	240993	226573	128088	128491		63244	80936	138737
PS 36:0; [M-H]-@7.09	5636	2851	13158		4564		5383	1825	23160	3863
PS 36:1; [M-H]-@6.61	16070	25413	35732	15569	16957	11346	666203	12524	443983	24958
PS 36:1; [M-H]-@7.42		4772	25039	11120	20911	12858			207317	16892
PS 36:2; [M-H]-@6.25	5867	8876	7973	2854	443	2204	62968	6941	31499	1343
PS 38:1; [M-H]-@7.13	1038		17756	3404	8248	7659	25671	3198	96036	9607
PS 38:3; [M-H]-@6.38	5553	6512	8764	1105	2490	4451	36165	1717	59608	163
PS 38:4; [M-H]-@6.13	3544	6725			1345	2602	109207	472		1893
PS 39:1; [M-H]-@7.40	1621		5612	3192	3554	1158			25120	1265
PS 40:2; [M-H]-@7.41	399	705	4032	2399	870	6371	14667	803	50080	4745
PS 40:6; [M-H]-@6.06	950	1991			2085	324	40794	2354		
lysoPE 16:0; [M-H]-@1.66	2034	2261	23522	1149	483	1009	11748	92	12607	1416
lysoPE 16:1; [M-H]-@1.30	603	474	1370	610			2268	195	487	550
lysoPE 18:0; [M-H]-@2.48	7547	12124	40102	2773	3922	3997	45618	1982	62997	11638
lysoPE 18:1; [M-H]-@1.81	11281	14733	20937	6888	5998	6040	155142	8606	69708	10572
lysoPE 18:2; [M-H]-@1.42	245	1070		1120	57	688	12744	218	848	1719
lysoPE 20:3; [M-H]-@1.63	523	1903	1362	327	812	517	7920	196	1305	1982
lysoPE 20:4; [M-H]-@1.39	2205	4359	3513	1190	1614		16565	313	1701	1980
lysoPE 20:5; [M-H]-@1.10	809	495	1099	231	3347	675	328	39	510	
lysoPE 22:4; [M-H]-@1.93	561	1657	1193	1003	832	802	5355	89		998
lysoPE 22:5; [M-H]-@1.53	611			1112		396	501	115		492
lysoPE 22:6; [M-H]-@1.33	1654	3362	3354	757	611	492	4970	505	1123	512
lysoPE 24:0; [M-H]-@5.33	597	2479	8544			1051	9470	304	16265	
plasmenyl-PE 32:0; [M-H]-@7.13	1561	2518	15420	3139	513	503	6212	780	8795	4477
plasmenyl-PE 32:1; [M-H]-@6.66		2917	939	4139			18005	983	11680	1556
plasmenyl-PE 33:1; [M-H]-@6.95		5077	652	1597	115	945	9239	269	12464	526
plasmenyl-PE 34:0; [M-H]-@6.96	2925	24671	13947	12757	2775	3123	146058	12667	132044	7093
plasmenyl-PE 34:0; [M-H]-@7.70	1105	5860	37698		2183	1505	9078	56	18675	911
plasmenyl-PE 34:1; [M-H]-@7.20	12613	76399	174630	43587	40805	20399	1752067	102614	1266799	95139
plasmenyl-PE 34:2; [M-H]-@6.77	1836	21368	8399	7766	925	1310	78584	7859	46691	3798
plasmenyl-PE 34:3; [M-H]-@6.41	476	2513		351		82	804		2570	601
plasmenyl-PE 36:0; [M-H]-@7.13	2314	47762	16231	9671	159	1532	7159	1246		5122
plasmenyl-PE 36:1; [M-H]-@7.77	2472	24025	68368	10096	4125	3786	633182	5850	340140	18220
plasmenyl-PE 36:1; [M-H]-@7.05		17759	11211	10100	511	1790	26125	71	44753	1570
plasmenyl-PE 36:2; [M-H]-@7.33	3702	35115	36793	51877	17499	14372	180456	9704	270457	41288
plasmenyl-PE 36:2; [M-H]-@6.63	120	5899	3129	4460	62	783		420		683
plasmenyl-PE 36:3; [M-H]-@6.97	964	46389	7525	21521	4114	1742	65163	4023	72367	8515
plasmenyl-PE 36:4; [M-H]-@6.73	10878	254079	34191	85449	13225	5052	105491	15899	101965	63734
plasmenyl-PE 36:5; [M-H]-@6.34	1985	7903	4823	5088	3364	1086	6464	870	11315	4333
plasmenyl-PE 38:1; [M-H]-@8.27	453	5205	7398	2374	351	1310	62269	935	13702	1175
plasmenyl-PE 38:2; [M-H]-@6.98	514		4908	2089	45		2348	470		625
plasmenyl-PE 38:2; [M-H]-@7.90	629	6664	4457	3669	478	458	47802	576	40258	667
plasmenyl-PE 38:3; [M-H]-@7.53	1659	23733	18238	19617	6255	20490	96628	6943	151856	20823
plasmenyl-PE 38:4; [M-H]-@7.30		171579	92670	128203	65473	85007	154774	16943	204618	139572
plasmenyl-PE 38:5; [M-H]-@6.77	6218	194295	20469	69205	9303	12939	68137	6941	50359	23862
plasmenyl-PE 38:6; [M-H]-@6.61	9600	58782	10318	9859	7338	6212	29343	2851	44855	7128
plasmenyl-PE 40:4; [M-H]-@6.77	37511	62653	41278	33547	17202	17397	31926	23587	34660	25291
plasmenyl-PE 40:4; [M-H]-@7.81		47305	21513	4089	4778	2814	45778	3233	22244	2429
plasmenyl-PE 40:5; [M-H]-@7.40	2521	45957	27646	17484	12869	13653		4562	50252	14491
plasmenyl-PE 40:6; [M-H]-@7.24	17874	53582	30279	35728	20910	18176	90550	12434	122709	9931
plasmenyl-PE 42:4; [M-H]-@8.24	1044	5920	442	501	1006	1460	7872	435	3331	466
plasmenyl-PE 42:5; [M-H]-@7.91	425	4474	606	2757	338		4993	382	3641	965
plasmenyl-PE 42:6; [M-H]-@7.79	498	9181	746		386	1184	5879		1249	357
plasmenyl-PE 18:0; [M-H]-@2.10	11281	14733	20937	6888	5998	6040	155142	8606	69708	10572
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
CerP 32:1; [M-H]-@5.19	588.4393	5.19					CerP 32:1	LipidBLAST
CerP 33:1; [M-H]-@5.54	602.4549	5.54					CerP 33:1	LipidBLAST
CerP 34:0; [M-H]-@6.16	618.4863	6.16		5283582
CerP 34:1; [M-H]-@5.92	616.4706	5.92					CerP 34:1	LipidBLAST
CerP 34:2; [M-H]-@5.36	614.4549	5.36					CerP 34:2	LipidBLAST
CerP 35:1; [M-H]-@6.22	630.4863	6.22					CerP 35:1	LipidBLAST
FFA(16:0)	255.2329	2.3					FA(16:0)	LipidMaps Bulk ID
FFA(18:0)	283.2642	3.27		5281			LMFA01010018	LipidMaps
FFA(18:1)	281.2486	2.5					FA(18:1)	LipidMaps Bulk ID
FFA(18:2)	279.2329	1.92					FA(18:2)	LipidMaps Bulk ID
FFA(20:0)	311.2955	4.3		10467			LMFA01010020	LipidMaps
FFA(20:1)	309.2799	3.45					FA(20:1)	LipidMaps Bulk ID
FFA(20:2)	307.2642	2.82					FA(20:2)	LipidMaps Bulk ID
FFA(20:4) Arachidonic acid	303.2329	1.85					FA(20:4)	LipidMaps Bulk ID
FFA(22:0)	339.3268	5.29		8215			LMFA01010022	LipidMaps
FFA(22:1)	337.3112	4.43					FA(22:1)	LipidMaps Bulk ID
FFA(22:2)	335.2955	3.76					FA(22:2)	LipidMaps Bulk ID
FFA(22:3)	333.2799	3.18					FA(22:3)	LipidMaps Bulk ID
FFA(24:0)	367.3581	6.21		11197			LMFA01010024	LipidMaps
FFA(24:1)	365.3425	5.36					FA(24:1)	LipidMaps Bulk ID
FFA(24:2)	363.3268	4.7					FA(24:2)	LipidMaps Bulk ID
FFA(24:3)	361.3112	4.07		52921854			LMFA01030902	LipidMaps
IS PC 34:0;[M-Ac-H]-	820.6073	7.3					PC(34:0)	LipidMaps Bulk ID
N-(15Z-tetracosenoyl)-sphing-4-enine; [M-H]-@8.50	646.6137	8.5		5283568
N-(dodecanoyl)-sphing-4-enine; [M-H]-@5.56	480.4415	5.56		5283562
N-(hexadecanoyl)-sphing-4-enine; [M-H]-@6.90	536.5041	6.9		5283564
N-(hexadecanoyl)-sphinganine; [M-H]-@7.11	538.5198	7.11		5283572
N-(tetracosanoyl)-sphing-4-enine; [M-H]-@8.95	648.6293	8.95		5283571
PA 34:1; [M-H]-@6.72	673.4808	6.72					PA(34:1)	LipidMaps Bulk ID
PA 34:2; [M-H]-@6.24	671.4652	6.24					PA(34:2)	LipidMaps Bulk ID
PA 34:3; [M-H]-@5.64	669.4495	5.64					PA(34:3)	LipidMaps Bulk ID
PA 36:4; [M-H]-@6.05	695.4652	6.05					PA(36:4)	LipidMaps Bulk ID
PA 38:5; [M-H]-@5.96	721.4808	5.96					PA(38:5)	LipidMaps Bulk ID
PA 38:6; [M-H]-@6.12	719.4652	6.12					PA(38:6)	LipidMaps Bulk ID
PC 32:0; [M-Ac-H]-@6.67	792.5754	6.67					PC(32:0)	LipidMaps Bulk ID
PC 32:2; [M-Ac-H]-@5.62	788.5442	5.62					PC(32:2)	LipidMaps Bulk ID
PC 33:1; [M-Ac-H]-@6.47	804.5754	6.47					PC(33:1)	LipidMaps Bulk ID
PC 33:2; [M-Ac-H]-@6.00	802.5598	6					PC(33:2)	LipidMaps Bulk ID
PC 34:1; [M-Ac-H]-@6.75	818.5911	6.75					PC(34:1)	LipidMaps Bulk ID
PC 34:2; [M-Ac-H]-@6.31	816.5754	6.31					PC(34:2)	LipidMaps Bulk ID
PC 34:3; [M-Ac-H]-@5.82	814.5598	5.82					PC(34:3)	LipidMaps Bulk ID
PC 34:4; [M-Ac-H]-@5.64	812.5442	5.64					PC(34:4)	LipidMaps Bulk ID
PC 35:2; [M-Ac-H]-@6.60	830.5911	6.6					PC(35:2)	LipidMaps Bulk ID
PC 35:3; [M-Ac-H]-@6.14	828.5754	6.14					PC(35:3)	LipidMaps Bulk ID
PC 35:4; [M-Ac-H]-@5.97	826.5598	5.97					PC(35:4)	LipidMaps Bulk ID
PC 36:0; [M-Ac-H]-@7.80	848.6381	7.8					PC(36:0)	LipidMaps Bulk ID
PC 36:1; [M-Ac-H]-@7.34	846.6224	7.34					PC(36:1)	LipidMaps Bulk ID
PC 36:2; [M-Ac-H]-@6.92	844.6068	6.92					PC(36:2)	LipidMaps Bulk ID
PC 36:3; [M-Ac-H]-@6.47	842.5911	6.47					PC(36:3)	LipidMaps Bulk ID
PC 36:4; [M-Ac-H]-@6.23	840.5754	6.23					PC(36:4)	LipidMaps Bulk ID
PC 36:5; [M-Ac-H]-@5.72	838.5598	5.72					PC(36:5)	LipidMaps Bulk ID
PC 36:6; [M-Ac-H]-@5.49	836.5442	5.49					PC(36:6)	LipidMaps Bulk ID
PC 37:3; [M-Ac-H]-@6.74	856.6068	6.74					PC(37:3)	LipidMaps Bulk ID
PC 37:4; [M-Ac-H]-@6.53	854.5911	6.53					PC(37:4)	LipidMaps Bulk ID
PC 38:2; [M-Ac-H]-@7.45	872.6381	7.45					PC(38:2)	LipidMaps Bulk ID
PC 38:3; [M-Ac-H]-@7.13	870.6224	7.13					PC(38:3)	LipidMaps Bulk ID
PC 38:4; [M-Ac-H]-@6.83	868.6068	6.83					PC(38:4)	LipidMaps Bulk ID
PC 38:5; [M-Ac-H]-@6.45	866.5911	6.45					PC(38:5)	LipidMaps Bulk ID
PC 38:6; [M-Ac-H]-@6.06	864.5754	6.06					PC(38:6)	LipidMaps Bulk ID
PC 38:7; [M-Ac-H]-@5.54	862.5598	5.54					PC(38:7)	LipidMaps Bulk ID
PC 40:4; [M-Ac-H]-@7.34	896.6381	7.34					PC(40:4)	LipidMaps Bulk ID
PC 40:5; [M-Ac-H]-@7.03	894.6224	7.03					PC(40:5)	LipidMaps Bulk ID
PC 40:6; [M-Ac-H]-@6.72	892.6068	6.72					PC(40:6)	LipidMaps Bulk ID
PC 40:7; [M-Ac-H]-@6.31	890.5911	6.31					PC(40:7)	LipidMaps Bulk ID
PC 40:8; [M-Ac-H]-@5.84	888.5754	5.84					PC(40:8)	LipidMaps Bulk ID
PE 30:0; [M-H]-@6.15	662.4761	6.15					PE(30:0)	LipidMaps Bulk ID
PE 32:0; [M-H]-@5.45	690.5074	5.45					PE(32:0)	LipidMaps Bulk ID
PE 32:1; [M-H]-@6.30	688.4917	6.3					PE(32:1)	LipidMaps Bulk ID
PE 32:1; [M-H]-@5.44	688.4917	6.3					PE(32:1)	LipidMaps Bulk ID
PE 32:2; [M-H]-@5.79	686.4761	5.79					PE(32:2)	LipidMaps Bulk ID
PE 33:0; [M-H]-@7.10	704.5231	7.1					PE(33:0)	LipidMaps Bulk ID
PE 33:1; [M-H]-@6.60	702.5074	6.6					PE(33:1)	LipidMaps Bulk ID
PE 33:2; [M-H]-@6.14	700.4917	6.14					PE(33:2)	LipidMaps Bulk ID
PE 34:0; [M-H]-@5.98	718.5387	5.98					PE(34:0)	LipidMaps Bulk ID
PE 34:1; [M-H]-@6.91	716.5231	6.91					PE(34:1)	LipidMaps Bulk ID
PE 34:1; [M-H]-@6.12	716.5231	6.91					PE(34:1)	LipidMaps Bulk ID
PE 34:2; [M-H]-@6.46	714.5074	6.46					PE(34:2)	LipidMaps Bulk ID
PE 34:2; [M-H]-@5.16	714.5074	6.46					PE(34:2)	LipidMaps Bulk ID
PE 34:3; [M-H]-@5.98	712.4917	5.98					PE(34:3)	LipidMaps Bulk ID
PE 35:0; [M-H]-@7.61	732.5543	7.61					PE(35:0)	LipidMaps Bulk ID
PE 35:0; [M-H]-@6.33	732.5543	7.61					PE(35:0)	LipidMaps Bulk ID
PE 35:1; [M-H]-@5.89	730.5387	5.89					PE(35:1)	LipidMaps Bulk ID
PE 35:2; [M-H]-@6.72	728.5231	6.72					PE(35:2)	LipidMaps Bulk ID
PE 35:4; [M-H]-@6.13	724.4917	6.13					PE(35:4)	LipidMaps Bulk ID
PE 36:0; [M-H]-@7.88	746.57	7.88					PE(36:0)	LipidMaps Bulk ID
PE 36:1; [M-H]-@6.19	744.5543	7.47					PE(36:1)	LipidMaps Bulk ID
PE 36:1; [M-H]-@7.47	744.5543	7.47					PE(36:1)	LipidMaps Bulk ID
PE 36:2; [M-H]-@7.02	742.5387	7.02					PE(36:2)	LipidMaps Bulk ID
PE 36:2; [M-H]-@5.70	742.5387	7.02					PE(36:2)	LipidMaps Bulk ID
PE 36:3; [M-H]-@6.60	740.5231	6.6					PE(36:3)	LipidMaps Bulk ID
PE 36:3; [M-H]-@5.26	740.5231	6.6					PE(36:3)	LipidMaps Bulk ID
PE 36:4; [M-H]-@6.24	738.5074	6.24					PE(36:4)	LipidMaps Bulk ID
PE 36:5; [M-H]-@5.93	736.4917	5.93					PE(36:5)	LipidMaps Bulk ID
PE 37:4; [M-H]-@6.77	752.5231	6.77					PE(37:4)	LipidMaps Bulk ID
PE 38:0; [M-H]-@7.78	774.6013	7.78					PE(38:0)	LipidMaps Bulk ID
PE 38:2; [M-H]-@7.63	770.57	7.63					PE(38:2)	LipidMaps Bulk ID
PE 38:3; [M-H]-@7.26	768.5543	7.26					PE(38:3)	LipidMaps Bulk ID
PE 38:4; [M-H]-@7.06	766.5387	7.06					PE(38:4)	LipidMaps Bulk ID
PE 38:5; [M-H]-@6.58	764.5231	6.58					PE(38:5)	LipidMaps Bulk ID
PE 38:6; [M-H]-@6.21	762.5074	6.21					PE(38:6)	LipidMaps Bulk ID
PE 40:2; [M-H]-@7.47	798.6013	7.47					PE(40:2)	LipidMaps Bulk ID
PE 40:4; [M-H]-@7.45	794.57	7.45					PE(40:4)	LipidMaps Bulk ID
PE 40:5; [M-H]-@7.12	792.5543	7.12					PE(40:5)	LipidMaps Bulk ID
PE 40:6; [M-H]-@6.96	790.5387	6.96					PE(40:6)	LipidMaps Bulk ID
PE 40:7; [M-H]-@6.43	788.5231	6.43					PE(40:7)	LipidMaps Bulk ID
PE 40:8; [M-H]-@5.97	786.5074	5.97					PE(40:8)	LipidMaps Bulk ID
PE 42:10; [M-H]-@5.90	810.5074	5.9					PE(42:10)	LipidMaps Bulk ID
PG 32:0; [M-H]-@5.91	721.5019	5.91					PG(32:0)	LipidMaps Bulk ID
PG 33:0; [M-H]-@6.21	735.5176	6.21					PG(33:0)	LipidMaps Bulk ID
PG 34:1; [M-H]-@5.90	747.5176	5.9					PG(34:1)	LipidMaps Bulk ID
PG 34:2; [M-H]-@5.46	745.5019	5.46					PG(34:2)	LipidMaps Bulk ID
PG 35:2; [M-H]-@5.63	759.5176	5.63					PG(35:2)	LipidMaps Bulk ID
PG 36:0; [M-H]-@7.03	777.5646	7.03					PG(36:0)	LipidMaps Bulk ID
PG 36:2; [M-H]-@5.99	773.5333	5.99					PG(36:2)	LipidMaps Bulk ID
PG 36:3; [M-H]-@5.51	771.5176	5.51					PG(36:3)	LipidMaps Bulk ID
PG 38:4; [M-H]-@5.67	797.5333	5.67					PG(38:4)	LipidMaps Bulk ID
PG 38:5; [M-H]-@5.39	795.5176	5.39					PG(38:5)	LipidMaps Bulk ID
PG 40:5; [M-H]-@5.93	823.5489	5.93					PG(40:5)	LipidMaps Bulk ID
PG 40:7; [M-H]-@5.31	819.5176	5.31					PG(40:7)	LipidMaps Bulk ID
PI 34:2; [M-H]-@5.37	833.518	5.37					PI(34:2)	LipidMaps Bulk ID
PI 36:1; [M-H]-@6.44	863.5649	6.44					PI(36:1)	LipidMaps Bulk ID
PI 36:2; [M-H]-@6.03	861.5493	6.03					PI(36:2)	LipidMaps Bulk ID
PI 36:4; [M-H]-@5.39	857.518	5.39					PI(36:4)	LipidMaps Bulk ID
PI 38:4; [M-H]-@6.03	885.5493	6.03					PI(38:4)	LipidMaps Bulk ID
PI 38:5; [M-H]-@5.50	883.5337	5.5					PI(38:5)	LipidMaps Bulk ID
PS 34:0; [M-H]-@6.49	762.5285	7.56					PS(34:0)	LipidMaps Bulk ID
PS 34:0; [M-H]-@7.39	762.5285	7.56					PS(34:0)	LipidMaps Bulk ID
PS 34:0; [M-H]-@7.56	762.5285	7.56					PS(34:0)	LipidMaps Bulk ID
PS 36:0; [M-H]-@7.09	790.5598	7.09					PS(36:0)	LipidMaps Bulk ID
PS 36:1; [M-H]-@6.61	788.5442	7.42					PS(36:1)	LipidMaps Bulk ID
PS 36:1; [M-H]-@7.42	788.5442	7.42					PS(36:1)	LipidMaps Bulk ID
PS 36:2; [M-H]-@6.25	786.5285	6.25					PS(36:2)	LipidMaps Bulk ID
PS 38:1; [M-H]-@7.13	816.5755	7.13					PS(38:1)	LipidMaps Bulk ID
PS 38:3; [M-H]-@6.38	812.5442	6.38					PS(38:3)	LipidMaps Bulk ID
PS 38:4; [M-H]-@6.13	810.5285	6.13					PS(38:4)	LipidMaps Bulk ID
PS 39:1; [M-H]-@7.40	830.5911	7.4					PS(39:1)	LipidMaps Bulk ID
PS 40:2; [M-H]-@7.41	842.5911	7.41					PS(40:2)	LipidMaps Bulk ID
PS 40:6; [M-H]-@6.06	834.5285	6.06					PS(40:6)	LipidMaps Bulk ID
lysoPE 16:0; [M-H]-@1.66	452.2777	1.66					LPE(16:0)	LipidMaps Bulk ID
lysoPE 16:1; [M-H]-@1.30	450.2621	1.3					LPE(16:1)	LipidMaps Bulk ID
lysoPE 18:0; [M-H]-@2.48	480.309	2.48					LPE(18:0)	LipidMaps Bulk ID
lysoPE 18:1; [M-H]-@1.81	478.2934	1.81					LPE(18:1)	LipidMaps Bulk ID
lysoPE 18:2; [M-H]-@1.42	476.2777	1.42					LPE(18:2)	LipidMaps Bulk ID
lysoPE 20:3; [M-H]-@1.63	502.2934	1.63					LPE(20:3)	LipidMaps Bulk ID
lysoPE 20:4; [M-H]-@1.39	500.2777	1.39					LPE(20:4)	LipidMaps Bulk ID
lysoPE 20:5; [M-H]-@1.10	498.2621	1.1					LPE(20:5)	LipidMaps Bulk ID
lysoPE 22:4; [M-H]-@1.93	528.309	1.93					LPE(22:4)	LipidMaps Bulk ID
lysoPE 22:5; [M-H]-@1.53	526.2934	1.53					LPE(22:5)	LipidMaps Bulk ID
lysoPE 22:6; [M-H]-@1.33	524.2777	1.33					LPE(22:6)	LipidMaps Bulk ID
lysoPE 24:0; [M-H]-@5.33	564.403	5.33					LPE(24:0)	LipidMaps Bulk ID
plasmenyl-PE 32:0; [M-H]-@7.13	674.5124	7.13					PE(P-32:0)	LipidMaps Bulk ID
plasmenyl-PE 32:1; [M-H]-@6.66	672.4968	6.66					PE(P-32:1)	LipidMaps Bulk ID
plasmenyl-PE 33:1; [M-H]-@6.95	686.5124	6.95					PE(P-33:1)	LipidMaps Bulk ID
plasmenyl-PE 34:0; [M-H]-@6.96	702.5438	7.7					PE(P-34:0)	LipidMaps Bulk ID
plasmenyl-PE 34:0; [M-H]-@7.70	702.5438	7.7					PE(P-34:0)	LipidMaps Bulk ID
plasmenyl-PE 34:1; [M-H]-@7.20	700.5281	7.2					PE(P-34:1)	LipidMaps Bulk ID
plasmenyl-PE 34:2; [M-H]-@6.77	698.5124	6.77					PE(P-34:2)	LipidMaps Bulk ID
plasmenyl-PE 34:3; [M-H]-@6.41	696.4968	6.41					PE(P-34:3)	LipidMaps Bulk ID
plasmenyl-PE 36:0; [M-H]-@7.13	730.5751	7.13					PE(P-36:0)	LipidMaps Bulk ID
plasmenyl-PE 36:1; [M-H]-@7.77	728.5594	7.77					PE(P-36:1)	LipidMaps Bulk ID
plasmenyl-PE 36:1; [M-H]-@7.05	728.5594	7.77					PE(P-36:1)	LipidMaps Bulk ID
plasmenyl-PE 36:2; [M-H]-@7.33	726.5438	7.33					PE(P-36:2)	LipidMaps Bulk ID
plasmenyl-PE 36:2; [M-H]-@6.63	726.5438	7.33					PE(P-36:2)	LipidMaps Bulk ID
plasmenyl-PE 36:3; [M-H]-@6.97	724.5281	6.97					PE(P-36:3)	LipidMaps Bulk ID
plasmenyl-PE 36:4; [M-H]-@6.73	722.5124	6.73					PE(P-36:4)	LipidMaps Bulk ID
plasmenyl-PE 36:5; [M-H]-@6.34	720.4968	6.34					PE(P-36:5)	LipidMaps Bulk ID
plasmenyl-PE 38:1; [M-H]-@8.27	756.5907	8.27					PE(P-38:1)	LipidMaps Bulk ID
plasmenyl-PE 38:2; [M-H]-@6.98	754.5751	7.9					PE(P-38:2)	LipidMaps Bulk ID
plasmenyl-PE 38:2; [M-H]-@7.90	754.5751	7.9					PE(P-38:2)	LipidMaps Bulk ID
plasmenyl-PE 38:3; [M-H]-@7.53	752.5594	7.53					PE(P-38:3)	LipidMaps Bulk ID
plasmenyl-PE 38:4; [M-H]-@7.30	750.5438	7.3					PE(P-38:4)	LipidMaps Bulk ID
plasmenyl-PE 38:5; [M-H]-@6.77	748.5281	6.77					PE(P-38:5)	LipidMaps Bulk ID
plasmenyl-PE 38:6; [M-H]-@6.61	746.5124	6.61					PE(P-38:6)	LipidMaps Bulk ID
plasmenyl-PE 40:4; [M-H]-@6.77	778.5751	7.81					PE(P-40:4)	LipidMaps Bulk ID
plasmenyl-PE 40:4; [M-H]-@7.81	778.5751	7.81					PE(P-40:4)	LipidMaps Bulk ID
plasmenyl-PE 40:5; [M-H]-@7.40	776.5594	7.4					PE(P-40:5)	LipidMaps Bulk ID
plasmenyl-PE 40:6; [M-H]-@7.24	774.5438	7.24					PE(P-40:6)	LipidMaps Bulk ID
plasmenyl-PE 42:4; [M-H]-@8.24	806.6064	8.24					PE(P-42:4)	LipidMaps Bulk ID
plasmenyl-PE 42:5; [M-H]-@7.91	804.5907	7.91					plasmenyl-PE 42:5	LipidBLAST
plasmenyl-PE 42:6; [M-H]-@7.79	802.5751	7.79					PE(P-42:6)	LipidMaps Bulk ID
plasmenyl-PE 18:0; [M-H]-@2.10	478.2934	2.1					plasmenyl-PE 18:0	LipidBLAST
METABOLITES_END
#END