#METABOLOMICS WORKBENCH sbhattacharya_20170403_140835_mwtab.txt DATATRACK_ID:877 STUDY_ID:ST000581 ANALYSIS_ID:AN000892 PROJECT_ID:PR000425
VERSION             	1
CREATED_ON             	April 5, 2017, 6:11 pm
#PROJECT
PR:PROJECT_TITLE                 	Phosphatidylinositol Analysis of Aqueous Humor and Trabecular Meshwork of DBA/2J
PR:PROJECT_TITLE                 	mice
PR:PROJECT_SUMMARY               	Compared Phosphatidylinositol (PI) profiles within aqueous humor (AH) and
PR:PROJECT_SUMMARY               	trabecular meshwork (TM) of normotensive and hypertensive DBA/2J mice using
PR:PROJECT_SUMMARY               	direct infusion triple quadrupole mass spectrometry.
PR:INSTITUTE                     	University of Miami
PR:LAST_NAME                     	Bhattacharya
PR:FIRST_NAME                    	Sanjoy
PR:ADDRESS                       	McKnight Vision Research Building, Bascom Palmer Eye Institute, University of
PR:ADDRESS                       	Miami Miller School of Medicine, 1638 NW 10th Avenue, Room 706A, Miami, Florida
PR:ADDRESS                       	33136
PR:EMAIL                         	Sbhattacharya@med.miami.edu
PR:PHONE                         	305-482-4103
#STUDY
ST:STUDY_TITLE                   	DBA2J Phosphatidylinositol Analysis
ST:STUDY_SUMMARY                 	AH and TM samples were obtained from young-normotensive DBA/2J (3 and 7.5
ST:STUDY_SUMMARY                 	months) and old-hypertensive DBA/2J mice (8-8.5, 10 and 12 month). Lipids were
ST:STUDY_SUMMARY                 	extracted using modified Bligh and Dyer method and subjected to mass
ST:STUDY_SUMMARY                 	spectrometric identification using appropriate class-specific lipid standards
ST:STUDY_SUMMARY                 	and ratiometric quantification. Corresponding aqueous phase (of extraction)
ST:STUDY_SUMMARY                 	protein concentrations were measured using Bradford method.
ST:INSTITUTE                     	University of Miami
ST:LAST_NAME                     	Bhattacharya
ST:FIRST_NAME                    	Sanjoy
ST:ADDRESS                       	McKnight Vision Research Building, Bascom Palmer Eye Institute, University of
ST:ADDRESS                       	Miami Miller School of Medicine, 1638 NW 10th Avenue, Room 706A, Miami, Florida
ST:ADDRESS                       	33136
ST:EMAIL                         	SBhattacharya@med.miami.edu
ST:PHONE                         	305-482-4103
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	DBA/2J
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 3M MTML5	Tissue Location:TM | Sex:Male | Phenotype:Normotensive	Age (months)=3; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 7.5M MTML6	Tissue Location:TM | Sex:Male | Phenotype:Normotensive	Age (months)=7.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 8-8.5M MTM2L8	Tissue Location:TM | Sex:Male | Phenotype:Hypertensive	Age (months)=8-8.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 10M MTML2	Tissue Location:TM | Sex:Male | Phenotype:Hypertensive	Age (months)=10; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 12M MTML6	Tissue Location:TM | Sex:Male | Phenotype:Hypertensive	Age (months)=12; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 3M MAHL5	Tissue Location:AH | Sex:Male | Phenotype:Normotensive	Age (months)=3; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 7.5M MAHL6	Tissue Location:AH | Sex:Male | Phenotype:Normotensive	Age (months)=7.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 8-8.5M MAH2L5	Tissue Location:AH | Sex:Male | Phenotype:Hypertensive	Age (months)=8-8.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 10M MAHL4	Tissue Location:AH | Sex:Male | Phenotype:Hypertensive	Age (months)=10; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 12M MAHL6	Tissue Location:AH | Sex:Male | Phenotype:Hypertensive	Age (months)=12; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 3M FTML3	Tissue Location:TM | Sex:Female | Phenotype:Normotensive	Age (months)=3; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 7.5M FTM2L5	Tissue Location:TM | Sex:Female | Phenotype:Normotensive	Age (months)=7.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 8-8.5M FTM3L6	Tissue Location:TM | Sex:Female | Phenotype:Hypertensive	Age (months)=8-8.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 10M FTML2	Tissue Location:TM | Sex:Female | Phenotype:Hypertensive	Age (months)=10; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 12M FTML6	Tissue Location:TM | Sex:Female | Phenotype:Hypertensive	Age (months)=12; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 7.5M FAH2L6	Tissue Location:AH | Sex:Female | Phenotype:Normotensive	Age (months)=7.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 8-8.5M FAH3L8	Tissue Location:AH | Sex:Female | Phenotype:Hypertensive	Age (months)=8-8.5; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 3M FAH2L7	Tissue Location:AH | Sex:Female | Phenotype:Normotensive	Age (months)=3; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 10M FAHL3	Tissue Location:AH | Sex:Female | Phenotype:Hypertensive	Age (months)=10; Lipid Class=PI
SUBJECT_SAMPLE_FACTORS           	-	DBA2J 12M FAHL6	Tissue Location:AH | Sex:Female | Phenotype:Hypertensive	Age (months)=12; Lipid Class=PI
#COLLECTION
CO:COLLECTION_SUMMARY            	DBA/2J mice were anesthetized by an intraperitoneal injection of a cocktail of
CO:COLLECTION_SUMMARY            	Ketamine and Xylazine. A drop of tetracaine hydrochloride ophthalmic solution
CO:COLLECTION_SUMMARY            	(0.5%, Bausch & Lomb, USA) was used to anesthetize the ocular surface prior to
CO:COLLECTION_SUMMARY            	AH procurement. Normotensive and hypertensive AH was obtained from the anterior
CO:COLLECTION_SUMMARY            	chamber of DBA/2J mice via paracentesis using a syringe (catalog no. 7635-01
CO:COLLECTION_SUMMARY            	Hamilton, Reno, Nevada) with a small 33 gauge removable needle (701RN, catalog
CO:COLLECTION_SUMMARY            	no. 7803-05 Hamilton). TM samples were obtained through surgical removal after
CO:COLLECTION_SUMMARY            	euthanization with carbon dioxide and adhering to animal procedures approved by
CO:COLLECTION_SUMMARY            	the IACUC.
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was performed on the mice.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	A total of ~3 μl of AH and ∼0.5-1 mm3 of TM per mice was used for
SP:SAMPLEPREP_SUMMARY            	phospholipid extraction using modified Bligh and Dyer extraction method[13,14].
SP:SAMPLEPREP_SUMMARY            	Phospholipids extracted in the lower organic phase were dried using a Speed-Vac
SP:SAMPLEPREP_SUMMARY            	(Model 7810014; Labconco, Kansas City, MO), and then flushed with argon gas for
SP:SAMPLEPREP_SUMMARY            	oxidation prevention. Proteins procured from the upper aqueous phase were
SP:SAMPLEPREP_SUMMARY            	quantified using a suitable modification of Bradford’s method.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None
CH:INSTRUMENT_NAME               	TSQ Quantum Access Max
CH:COLUMN_NAME                   	None
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Quantiva Access Max
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	pmol/ ug of protein
MS_METABOLITE_DATA_START
Samples	DBA2J 3M MTML5	DBA2J 7.5M MTML6	DBA2J 8-8.5M MTM2L8	DBA2J 10M MTML2	DBA2J 12M MTML6	DBA2J 3M MAHL5	DBA2J 7.5M MAHL6	DBA2J 8-8.5M MAH2L5	DBA2J 10M MAHL4	DBA2J 12M MAHL6	DBA2J 3M FTML3	DBA2J 7.5M FTM2L5	DBA2J 8-8.5M FTM3L6	DBA2J 10M FTML2	DBA2J 12M FTML6	DBA2J 3M FAH2L7	DBA2J 7.5M FAH2L6	DBA2J 8-8.5M FAH3L8	DBA2J 10M FAHL3	DBA2J 12M FAHL6
Factors	Tissue Location:TM | Sex:Male | Phenotype:Normotensive	Tissue Location:TM | Sex:Male | Phenotype:Normotensive	Tissue Location:TM | Sex:Male | Phenotype:Hypertensive	Tissue Location:TM | Sex:Male | Phenotype:Hypertensive	Tissue Location:TM | Sex:Male | Phenotype:Hypertensive	Tissue Location:AH | Sex:Male | Phenotype:Normotensive	Tissue Location:AH | Sex:Male | Phenotype:Normotensive	Tissue Location:AH | Sex:Male | Phenotype:Hypertensive	Tissue Location:AH | Sex:Male | Phenotype:Hypertensive	Tissue Location:AH | Sex:Male | Phenotype:Hypertensive	Tissue Location:TM | Sex:Female | Phenotype:Normotensive	Tissue Location:TM | Sex:Female | Phenotype:Normotensive	Tissue Location:TM | Sex:Female | Phenotype:Hypertensive	Tissue Location:TM | Sex:Female | Phenotype:Hypertensive	Tissue Location:TM | Sex:Female | Phenotype:Hypertensive	Tissue Location:AH | Sex:Female | Phenotype:Normotensive	Tissue Location:AH | Sex:Female | Phenotype:Normotensive	Tissue Location:AH | Sex:Female | Phenotype:Hypertensive	Tissue Location:AH | Sex:Female | Phenotype:Hypertensive	Tissue Location:AH | Sex:Female | Phenotype:Hypertensive
PI(13:0/0:0)	0.270995496	0.80975689	6.090283457			4.98178988	0.127892741						0.995811665			17.8885522				2.017049181
PI(14:1(9Z)/0:0)	0.253921374	0.360838026												0.84429103						8.603665038
PI(16:0/0:0)	1.241446616	1.87108696	2.293346018	1.260133038	0.900260795	48.84259074	15.24535717		78.55705456	36.43122767	5.288698853	5.405868272		5.573455692	0.016224813	16.78514607	27.25194572	9.911897222	9.548086538	0.33634391
PI(17:1(10Z)/0:0)	0.702923932	8.707520159		3.533695426			8.132331776		42.53978698	45.09525137	1.646284559		14.09452032	0.572250568		20.95321477	2.925260167			82.31466575
PI(18:3(6Z,9Z,12Z)/0:0)	3.040832107												0.132555886			16.04762406	7.155912189		58.66667151	51.215592
PI(18:0/0:0)	16.36489237	6.757974533	17.81445395	6.15787368	7.594429423	127.1575373	20.90596731	31.88916334	123.3640918	222.8841533			5.91725918	8.124900085	6.518588796	19.13696461	68.1362335		123.6355861	311.6859758
PI(19:1(9Z)/0:0)	8.549600621	4.868037515		4.061104092	5.137357394	91.03833193	13.20837287		199.1014249		14.71344239	8.138866542	4.703698152		6.915967561	8.544602587		20.51771769	88.55922856	89.02617474
PI(20:4(5Z,8Z,11Z,14Z)/0:0)	6.086022825		9.730425025	4.202562005	0.293396844		2.183873626		121.3581498	55.5845642	7.089190728	14.8181933	5.84561043	5.86250015	3.092420428			37.90031968		
PI(20:0/0:0)	6.699325705		9.856489406	4.831838545	6.398933449	4.458279194	12.31779916	92.1736685	21.27905047	123.719631	3.543399757	1.694781258		3.179518922	2.187817898		76.86855308		26.35884126	104.183193
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	3.434933576	1.760881656	7.50663789		2.511956404	3.804987242	10.64592328	65.83665466	92.05246991		1.995666829		0.21524282	5.53193568		103.4221011		13.03622685	9.109748344	29.2889994
PI(22:4(7Z,10Z,13Z,16Z)/0:0)	0.025294458	5.409366317		1.202221887						122.724086		0.28785474	1.833295759	4.171928973	1.76250043		53.83254671	35.49471908		
PI(22:1(11Z)/0:0)	4.971389162	6.937997742	6.051466411	4.414614342		63.44829027		57.41151717	100.9581047	125.6862165	3.410471702		2.667273296	6.220252237	2.725368756	0.596199668		19.98472959	8.438886435	242.5811315
PI(12:0/12:0)	1.661927738	2.021931278			4.237005941	35.21380497	31.93918142	53.70372149	67.30910113	26.56388999			5.062940601	0.281129998	9.623144198	21.58417051		17.83081307		135.8499027
PI(12:0/13:0)	0.720330576	1.618242627	2.47934288		2.548901942	26.26909042	3.630930878		78.26839777	75.31374529	3.715951242	3.568567223	5.374439516	7.150500224	0.462309923		44.56167867	18.34747022	3.786582486	68.45200844
PI(12:0/14:1(9Z))	6.781261941	0.282284319	3.032347267		0.728639289			62.6140416	103.1183887		5.816228721	0.269798419	8.121458345		1.357239636		35.39332947	26.97148217	49.28517303	71.41748247
PI(12:0/15:0)	1.417138478	14.27308749	12.98837756			12.41602061	0.68624061				4.655325147		4.127561366	3.509202698	2.457833536	36.37018768	19.64149885		16.095405	28.2353107
PI(12:0/16:1(9Z))	1.704859162	3.428833743	9.88277376	5.742783378	1.949389921	30.25671641	19.90471339		41.26871609	7.854241258		3.72952062	14.24921791	2.396258606	0.481155773			15.98579756	36.41080806	
PI(12:0/17:2(9Z,12Z))	4.797673769	1.501646351					24.33123206			27.25372659	0.908961316	2.510625017			1.108295856		56.42958433	14.88266465		
PI(12:0/18:3(6Z,9Z,12Z))	2.332302912	4.024413033												3.9243017						
PI(18:0/12:0)	1.949453575	2.272752083								68.81818244	2.051718514	1.994519821								
PI(12:0/20:4(5Z,8Z,11Z,14Z))	1.247167178					4.711779559			6.330677103										40.82301205	
PI(16:0/16:0)	8.278502835		12.47322906	0.461050314			9.874233077		28.16709711	49.20116161	0.94443811	1.25594134		1.03439771		26.90289019		14.93965854	6.049019948	
PI(13:0/20:2(11Z,14Z))	3.159956714	1.47556375			0.149687477		3.458983076					0.337627493				19.87383386			26.95157358	
PI(12:0/21:0)	0.927169282		2.183281532		0.483224397			94.44192929		31.26241396			6.798717924			57.33289481		25.65093355	20.51188147	43.08424079
PI(12:0/22:4(7Z,10Z,13Z,16Z))	0.203602735	1.871202734		1.888526518			4.377305577							2.177315512			40.44031473	12.98353647	26.2371805	74.89922434
PI(12:0/22:2(13Z,16Z))	2.512744008		31.32707677		3.279386148			44.33137426			2.71570331		7.05135134			13.77782018		22.64763817	27.46380088	
PI(16:0/18:1(9Z))	0.093068553	1.080681968		1.753120822	1.866927738		6.830771151	4.540264183	96.59767175	59.39355361		2.146069845	2.945387599		0.934537098	59.52669594	9.371049127	26.85401839	8.914559399	33.09675252
PI(13:0/22:4(7Z,10Z,13Z,16Z))	2.522920019				0.111941734									2.117523183		32.200224		10.84518831	13.48211825	
PI(13:0/22:1(11Z))	3.001943675						12.88655269			25.5328363			0.185088224	2.188507135	2.526122589	0.341165546	8.361587108			
PI(13:0/22:0)	1.625913668	10.2416456	0.685882029	1.248351015	0.529830273				56.36821756		7.34155946	0.58885721	2.132812627		0.041881169	22.98193288		0.469466944		13.76106482
PI(14:0/22:4(7Z,10Z,13Z,16Z))	3.970854298			2.695976674				68.14610141	37.98735519	27.94154415	4.529956567		6.551646831		3.953375162		53.81301541			82.12868025
PI(18:0/18:0)	4.457199263	5.492635558		14.50506671	1.928509927	84.57004998	12.80445911		93.34231267		6.80875211	5.115362729	5.358199327				111.8572734			187.7726322
PI(15:0/22:0)	8.036506575			10.95283763				27.50085619				8.182914328					6.652659869			
PI(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1.26678894		17.78346429				4.5567698		11.02864192		1.152926569	2.73187318			3.478695188			47.87557839		
PI(17:0/21:0)	1.103265649											3.779609149		0.468825867						
PI(17:0/22:4(7Z,10Z,13Z,16Z))	1.1884006		7.217389872	2.176060228	3.783519429			28.41441621	60.41657356	168.7149321	4.120354891	7.584337452					138.6090753		77.75656124	27.12815967
PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	7.664861517	2.394908112			4.065655314	41.01162345	5.436826621	31.31335931		52.51026736	9.443500423	2.90807037						35.67683644	19.23466396	32.15472656
PI(18:0/22:1(11Z))	5.673342463	6.84147545	2.730148096	3.508439295	2.68920773		9.869156256	90.27162797	72.24915639		3.02722577	0.541541461	4.351902391	5.47619006	2.792902485		85.57196849	20.76963647		7.67049331
PI(19:0/22:4(7Z,10Z,13Z,16Z))	5.946909401	2.534038928	2.131359635	1.276866208	4.707993581	58.3182611	1.536033702	1.974005804	60.83314386		3.455796289				4.11921432		18.59205393		36.83376806	
PI(20:0/22:2(13Z,16Z))	3.870641746					3.909090765			71.84961683	39.39147085	1.914716675							25.96470343		
PI(21:0/22:0)	3.944549564	3.02824196	4.224175327		1.761548418	42.49663262	9.11291744				2.471519512	1.894287756	2.83834883	6.377716075	1.140389817			14.2710986		37.87909518
PI(22:0/22:4(7Z,10Z,13Z,16Z))	3.763328561						0.642728364			20.43477706			3.576431687		5.61579712			26.75701418	6.109546376	16.95966098
PI(14:0/0:0)		0.83832603	12.52738078				4.10591859			27.72894321	1.69487366	5.935838501			1.109728994	9.207527256		1.982695778	70.74156162	
PI(16:1(9Z)/0:0)		1.127045305									0.622452849		3.232247408	1.807040266				6.104065622		
PI(18:4(6Z,9Z,12Z,15Z)/0:0)		5.569195992						56.43540192		7.934154444								1.085222743		
PI(18:2(9Z,12Z)/0:0)		0.66618917	1.704798187	2.239870889	1.610260732	19.82251361	3.676540215		13.26949807					1.531552327	0.755055795					
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		8.611961884	0.034198357		1.98025709								1.015303162				64.70160672		21.70713909	
PI(20:1(11Z)/0:0)		9.6280583	2.714529633			70.80374126		21.36896158			9.387883999		4.984180869					18.24176547	43.34361084	
PI(21:0/0:0)		1.022894513	3.108760663							208.0022115				3.847694561	4.300839774		40.71401223			
PI(14:0/12:0)		0.796269661		1.561585209			1.272885565		85.43937108			2.142544483				39.30984695	67.72395437			
PI(15:0/13:0)		0.17363883									0.356680573			0.076600761			38.01295029	26.69277422	16.93027696	
PI(12:0/17:0)		2.284950466			7.833680095		18.58565527					1.435184789	1.400628965	8.019569614			32.12321641			72.24842083
PI(12:0/18:2(9Z,12Z))		4.07349146	8.970600843	1.330202456	0.563834808	26.05116059	8.912079286	138.3670969	80.85322802		1.47014486	1.295996779	0.619428752	1.524715205	1.900972725	38.86837752	21.02769928	22.04199636	23.84744703	
PI(17:0/14:1(9Z))		2.080513412		0.067044981	0.576215658	3.603555949	4.504773105	46.1385406		106.6239521	5.205416393		5.290768929	0.414797948			64.2383647	44.38490578	35.51289892	8.46413773
PI(12:0/20:3(8Z,11Z,14Z))		1.001134557			2.15644576								4.307510833							36.74556624
PI(12:0/20:1(11Z))		0.366427575		0.073633905	2.215293899	43.98904501	6.104501069	32.95772218	15.58792091	82.66736008					0.470034546				42.01646113	70.8036412
PI(13:0/20:4(5Z,8Z,11Z,14Z))		0.089429755		20.46819377			3.257497773						5.741868527	1.655772066	1.075178047		39.11153004	11.96220584		64.77153136
PI(13:0/20:1(11Z))		6.421334372				0.995309047				46.25290813	1.675460561									
PI(13:0/22:2(13Z,16Z))		1.100215805									2.783812806	3.323545032						23.44689038		
PI(15:0/22:1(11Z))		3.272494142			5.117200915	115.052605				62.03714588	5.429683687		0.988171086		2.518783824	126.4810958	63.64480964		25.25611472	
PI(18:0/20:4(5Z,8Z,11Z,14Z))		4.229192019	1.396933912	4.500199871	5.099952725		15.023716	112.6696152	34.65112554		8.890888143	4.470848272	9.267982826	3.508661919	3.639539214	42.25079388	48.52930559		46.88618002	51.81188777
PI(16:0/22:1(11Z))		0.478509372	7.991782889			97.45663196	18.99721464			103.5853615	0.130183866	7.09469291	1.275312224	2.922613559		111.6318779	59.14065343	40.8327942	4.661202008	70.7639927
PI(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		4.100307821		1.542557387										2.874871753		8.69109402				
PI(19:0/22:0)		1.101987197	14.38459967	4.92580401	3.116244451			60.36191064					1.451147987	0.625726015	1.309821372	20.62921946		20.86300864	37.38448575	21.20986942
PI(20:0/22:4(7Z,10Z,13Z,16Z))		1.10136475				28.76773121	6.492570924				2.104134486	3.734084776		2.037505692	1.291789115		2.618872902	10.26968206		141.3630831
PI(20:0/22:1(11Z))		6.860930144	7.164888878	4.712863299		19.4863279	3.369654737					1.073189073			0.533304669		42.68081505		75.90656609	
PI(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		2.415048616					18.92734165				6.641543122	3.985413391	3.485961253	2.41171922	3.960306971	11.93576682	24.29819704	8.029202995	22.44323694	36.36462211
PI(21:0/22:4(7Z,10Z,13Z,16Z))		4.896570629		4.95133349	3.976934662	48.30190359	4.968273128		79.64292114					0.031639642			9.092054355			
PI(12:0/0:0)			0.152248633					105.9230197			2.234935867		4.857970088					0.145328473	11.11335028	
PI(15:1(9Z)/0:0)			12.465632				0.475637178				1.765742145	1.079247827	2.252176784		0.527212232	17.08337802		0.802490866		
PI(15:0/0:0)			9.704488288								0.713218329		12.34381572	0.524108492			56.16468349	12.80322121		
PI(17:2(9Z,12Z)/0:0)			1.578324172			6.192561916	1.915501713						9.306810762							
PI(14:1(9Z)/14:1(9Z))			3.027897618			92.11872974				22.78243532				0.753942212				2.773265648	9.695006656	104.5785546
PI(12:0/17:1(9Z))			3.851357484	1.884403199	2.229169417					72.78678681	0.690156131	3.873010467	1.954334119							
PI(12:0/20:2(11Z,14Z))			26.51075463				1.276905988				8.932391845		2.744132391	0.37009648		9.510517573																				
PI(17:0/20:4(5Z,8Z,11Z,14Z))			32.09089206		2.553049155		31.00770046	115.5841492	88.06313455				5.569826766	7.402280367	2.412571948	14.02842106		49.127248	53.07560475	
PI(17:0/22:2(13Z,16Z))			0.705627988			62.09656406					2.82433974		4.040776952		2.952553296	54.07543466		11.9933076		
PI(22:0/22:1(11Z))			0.565119841		1.156613554					12.37029	1.532361718			0.699251855		15.74886058		6.03219443	40.51962192	118.5878162
PI(18:1(9Z)/0:0)				3.244312378							9.54220534	3.001059989	1.394382763			12.83084216		20.19243926	36.13337521	
PI(13:0/18:4(6Z,9Z,12Z,15Z))				0.501057945		117.0876985				12.90156087		3.065620715							21.34973008	
PI(13:0/18:3(6Z,9Z,12Z))				1.609966191									1.172881082	6.939545125				5.110389726		
PI(19:0/21:0)				0.951501273						23.38570284		6.411252522	3.284834158	2.892013453		6.47231136				
PI(19:0/22:2(13Z,16Z))				1.225825124									1.93521567							1.991106242
PI(22:0/22:0)				2.043944261			16.8622311											22.23735557		
PI(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))					1.840169476		13.68086436													
PI(18:1(9Z)/22:2(13Z,16Z))					2.168412486		3.075128983		17.52939023			3.283959749		3.198313461	1.470723021	24.68532773		9.209689385	19.4929802	
PI(22:0/22:2(13Z,16Z))					0.976054984	23.49008044	5.836858169		63.29195539							107.7731966			1.583784609	
PI(22:0/0:0)						26.62937275						8.40724576								
PI(12:0/18:4(6Z,9Z,12Z,15Z))						45.4863329		34.94674177		34.53638021	0.471226048		0.78400373		1.583499589	2.667469184		14.23497438		
PI(13:0/20:3(8Z,11Z,14Z))						15.29232061	10.80644766		58.35328861						0.27241184					54.48670842
PI(21:0/22:2(13Z,16Z))						60.39756494	2.586554604					5.33737735	2.509873491		3.211775374			9.25718735		
PI(12:0/15:1(9Z))							5.555664495	5.758868121	45.56609497			0.868821516				38.33136623				
PI(13:0/18:2(9Z,12Z))							2.710151333		103.8929128		3.52615515									44.92136804
PI(19:0/22:1(11Z))							32.62557348				3.354618475					28.57801367				
PI(13:0/17:1(9Z))								118.3081744							0.969420903	49.94206561				
PI(17:0/0:0)									22.82025881		0.672414361	1.299718144							64.07180766	
PI(18:0/22:2(13Z,16Z))										48.3273369			2.67461172		1.833129819	9.040924398				
PI(21:0/22:1(11Z))														4.231828598						
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
PI(12:0/0:0)		516.2336
PI(12:0/12:0)		698.4006
PI(12:0/13:0)		712.4163
PI(12:0/14:1(9Z))		724.4163
PI(12:0/15:0)		740.4476
PI(12:0/15:1(9Z))		738.4319
PI(12:0/16:1(9Z))		752.4476
PI(12:0/17:0)		768.4789
PI(12:0/17:1(9Z))		766.4632
PI(12:0/17:2(9Z,12Z))		764.4476
PI(12:0/18:2(9Z,12Z))		778.4632
PI(12:0/18:3(6Z,9Z,12Z))		776.4476
PI(12:0/18:4(6Z,9Z,12Z,15Z))		774.4319
PI(12:0/20:1(11Z))		808.5102
PI(12:0/20:2(11Z,14Z))		806.4945
PI(12:0/20:3(8Z,11Z,14Z))		804.4789
PI(12:0/20:4(5Z,8Z,11Z,14Z))		802.4632
PI(12:0/21:0)		824.5415
PI(12:0/22:2(13Z,16Z))		834.5258
PI(12:0/22:4(7Z,10Z,13Z,16Z))		830.4945
PI(13:0/0:0)		530.2492
PI(13:0/17:1(9Z))		780.4789
PI(13:0/18:2(9Z,12Z))		792.4789
PI(13:0/18:3(6Z,9Z,12Z))		790.4632
PI(13:0/18:4(6Z,9Z,12Z,15Z))		788.4476
PI(13:0/20:1(11Z))		822.5258
PI(13:0/20:2(11Z,14Z))		820.5102
PI(13:0/20:3(8Z,11Z,14Z))		818.4945
PI(13:0/20:4(5Z,8Z,11Z,14Z))		816.4789
PI(13:0/22:0)		852.5728
PI(13:0/22:1(11Z))		850.5571
PI(13:0/22:2(13Z,16Z))		848.5415
PI(13:0/22:4(7Z,10Z,13Z,16Z))		844.5102
PI(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		840.4789
PI(14:0/0:0)		544.2649
PI(14:0/12:0)		726.4319
PI(14:0/22:4(7Z,10Z,13Z,16Z))		858.5258
PI(14:1(9Z)/0:0)		542.2492
PI(14:1(9Z)/14:1(9Z))		750.4319
PI(15:0/0:0)		558.2805
PI(15:0/13:0)		754.4632
PI(15:0/22:0)		880.6041
PI(15:0/22:1(11Z))		878.5884
PI(15:1(9Z)/0:0)		556.2649
PI(16:0/0:0)		572.2962
PI(16:0/16:0)		810.5258
PI(16:0/18:1(9Z))		836.5415
PI(16:0/22:1(11Z))		892.6041
PI(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		882.5258
PI(16:1(9Z)/0:0)		570.2805
PI(17:0/0:0)		586.3118
PI(17:0/14:1(9Z))		794.4945
PI(17:0/20:4(5Z,8Z,11Z,14Z))		872.5415
PI(17:0/21:0)		894.6197
PI(17:0/22:2(13Z,16Z))		904.6041
PI(17:0/22:4(7Z,10Z,13Z,16Z))		900.5728
PI(17:1(10Z)/0:0)		584.2962
PI(17:2(9Z,12Z)/0:0)		582.2805
PI(18:0/0:0)		600.3275
PI(18:0/12:0)		782.4945
PI(18:0/18:0)		866.5884
PI(18:0/20:4(5Z,8Z,11Z,14Z))		886.5571
PI(18:0/22:1(11Z))		920.6354
PI(18:0/22:2(13Z,16Z))		918.6197
PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		910.5571
PI(18:1(9Z)/0:0)		598.3118
PI(18:1(9Z)/22:2(13Z,16Z))		916.6041
PI(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		908.5415
PI(18:2(9Z,12Z)/0:0)		596.2962
PI(18:3(6Z,9Z,12Z)/0:0)		594.2805
PI(18:4(6Z,9Z,12Z,15Z)/0:0)		592.2649
PI(19:0/21:0)		922.651
PI(19:0/22:0)		936.6667
PI(19:0/22:1(11Z))		934.651
PI(19:0/22:2(13Z,16Z))		932.6354
PI(19:0/22:4(7Z,10Z,13Z,16Z))		928.6041
PI(19:1(9Z)/0:0)		612.3275
PI(20:0/0:0)		628.3588
PI(20:0/22:1(11Z))		948.6667
PI(20:0/22:2(13Z,16Z))		946.651
PI(20:0/22:4(7Z,10Z,13Z,16Z))		942.6197
PI(20:1(11Z)/0:0)		626.3431
PI(20:4(5Z,8Z,11Z,14Z)/0:0)		620.2962
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		618.2805
PI(21:0/0:0)		642.3744
PI(21:0/22:0)		964.698
PI(21:0/22:1(11Z))		962.6823
PI(21:0/22:2(13Z,16Z))		960.6667
PI(21:0/22:4(7Z,10Z,13Z,16Z))		956.6354
PI(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		952.6041
PI(22:0/0:0)		656.3901
PI(22:0/22:0)		978.7136
PI(22:0/22:1(11Z))		976.698
PI(22:0/22:2(13Z,16Z))		974.6823
PI(22:0/22:4(7Z,10Z,13Z,16Z))		970.651
PI(22:1(11Z)/0:0)		654.3744
PI(22:4(7Z,10Z,13Z,16Z)/0:0)		648.3275
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)		644.2962
METABOLITES_END
#END