#METABOLOMICS WORKBENCH tdy2102_20211118_145809 DATATRACK_ID:2935 STUDY_ID:ST002054 ANALYSIS_ID:AN003345 PROJECT_ID:PR001299
VERSION             	1
CREATED_ON             	January 3, 2022, 11:58 am
#PROJECT
PR:PROJECT_TITLE                 	Jorida Data
PR:PROJECT_SUMMARY               	Reduced ER-mitochondria connectivity promotes neuroblastoma multidrug
PR:PROJECT_SUMMARY               	resistance.
PR:INSTITUTE                     	Columbia University - Medical Center
PR:DEPARTMENT                    	Neurology
PR:LABORATORY                    	Area-Gomez Lab
PR:LAST_NAME                     	Yun
PR:FIRST_NAME                    	Taekyung
PR:ADDRESS                       	650 W 168th Street, New York, NY, 10032, USA
PR:EMAIL                         	tdy2102@cumc.columbia.edu
PR:PHONE                         	212-305-3836
#STUDY
ST:STUDY_TITLE                   	Jorida Data
ST:STUDY_SUMMARY                 	Reduced ER-mitochondria connectivity promotes neuroblastoma multidrug
ST:STUDY_SUMMARY                 	resistance.
ST:INSTITUTE                     	Columbia University
ST:DEPARTMENT                    	Neurology
ST:LABORATORY                    	Area-Gomez Lab
ST:LAST_NAME                     	Yun
ST:FIRST_NAME                    	Taekyung
ST:ADDRESS                       	650 W 168th Street
ST:EMAIL                         	tdy2102@cumc.columbia.edu
ST:PHONE                         	212-305-3836
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 02	Genotype:CHLA 136	RAW_FILE_NAME=2021_06_16 Jorida Pos 02; RAW_FILE_NAME=2021_06_16 Jorida Neg 02
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 03	Genotype:COGN 144	RAW_FILE_NAME=2021_06_16 Jorida Pos 03; RAW_FILE_NAME=2021_06_16 Jorida Neg 03
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 04	Genotype:BE 2	RAW_FILE_NAME=2021_06_16 Jorida Pos 04; RAW_FILE_NAME=2021_06_16 Jorida Neg 04
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 05	Genotype:CHLA 122	RAW_FILE_NAME=2021_06_16 Jorida Pos 05; RAW_FILE_NAME=2021_06_16 Jorida Neg 05
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 06	Genotype:CHLA 15	RAW_FILE_NAME=2021_06_16 Jorida Pos 06; RAW_FILE_NAME=2021_06_16 Jorida Neg 06
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 07	Genotype:BE 2	RAW_FILE_NAME=2021_06_16 Jorida Pos 07; RAW_FILE_NAME=2021_06_16 Jorida Neg 07
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 08	Genotype:CHLA 136	RAW_FILE_NAME=2021_06_16 Jorida Pos 08; RAW_FILE_NAME=2021_06_16 Jorida Neg 08
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 10	Genotype:CHLA 15	RAW_FILE_NAME=2021_06_16 Jorida Pos 10; RAW_FILE_NAME=2021_06_16 Jorida Neg 10
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 11	Genotype:CHLA 20	RAW_FILE_NAME=2021_06_16 Jorida Pos 11; RAW_FILE_NAME=2021_06_16 Jorida Neg 11
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 12	Genotype:CHLA 122	RAW_FILE_NAME=2021_06_16 Jorida Pos 12; RAW_FILE_NAME=2021_06_16 Jorida Neg 12
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 13	Genotype:COGN 144	RAW_FILE_NAME=2021_06_16 Jorida Pos 13; RAW_FILE_NAME=2021_06_16 Jorida Neg 13
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 14	Genotype:COGN 145	RAW_FILE_NAME=2021_06_16 Jorida Pos 14; RAW_FILE_NAME=2021_06_16 Jorida Neg 14
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 15	Genotype:CHLA 136	RAW_FILE_NAME=2021_06_16 Jorida Pos 15; RAW_FILE_NAME=2021_06_16 Jorida Neg 15
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 16	Genotype:BE 1	RAW_FILE_NAME=2021_06_16 Jorida Pos 16; RAW_FILE_NAME=2021_06_16 Jorida Neg 16
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 18	Genotype:CHLA 20	RAW_FILE_NAME=2021_06_16 Jorida Pos 18; RAW_FILE_NAME=2021_06_16 Jorida Neg 18
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 19	Genotype:CHLA 122	RAW_FILE_NAME=2021_06_16 Jorida Pos 19; RAW_FILE_NAME=2021_06_16 Jorida Neg 19
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 20	Genotype:CHLA 15	RAW_FILE_NAME=2021_06_16 Jorida Pos 20; RAW_FILE_NAME=2021_06_16 Jorida Neg 20
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 21	Genotype:CHLA 20	RAW_FILE_NAME=2021_06_16 Jorida Pos 21; RAW_FILE_NAME=2021_06_16 Jorida Neg 21
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 22	Genotype:CHLA 15	RAW_FILE_NAME=2021_06_16 Jorida Pos 22; RAW_FILE_NAME=2021_06_16 Jorida Neg 22
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 23	Genotype:COGN 145	RAW_FILE_NAME=2021_06_16 Jorida Pos 23; RAW_FILE_NAME=2021_06_16 Jorida Neg 23
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 24	Genotype:COGN 145	RAW_FILE_NAME=2021_06_16 Jorida Pos 24; RAW_FILE_NAME=2021_06_16 Jorida Neg 24
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 26	Genotype:BE 1	RAW_FILE_NAME=2021_06_16 Jorida Pos 26; RAW_FILE_NAME=2021_06_16 Jorida Neg 26
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 27	Genotype:BE 1	RAW_FILE_NAME=2021_06_16 Jorida Pos 27; RAW_FILE_NAME=2021_06_16 Jorida Neg 27
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 28	Genotype:COGN 144	RAW_FILE_NAME=2021_06_16 Jorida Pos 28; RAW_FILE_NAME=2021_06_16 Jorida Neg 28
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 29	Genotype:CHLA 122	RAW_FILE_NAME=2021_06_16 Jorida Pos 29; RAW_FILE_NAME=2021_06_16 Jorida Neg 29
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 30	Genotype:COGN 144	RAW_FILE_NAME=2021_06_16 Jorida Pos 30; RAW_FILE_NAME=2021_06_16 Jorida Neg 30
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 31	Genotype:CHLA 136	RAW_FILE_NAME=2021_06_16 Jorida Pos 31; RAW_FILE_NAME=2021_06_16 Jorida Neg 31
SUBJECT_SAMPLE_FACTORS           	-	2021_06_16_Jorida_Run 32	Genotype:BE 2	RAW_FILE_NAME=2021_06_16 Jorida Pos 32; RAW_FILE_NAME=2021_06_16 Jorida Neg 32
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were collected in cold PBS and suspended in cold Buffer A with protease
CO:COLLECTION_SUMMARY            	inhibitor at 10 million cells/ml
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were treated with IMDM Media 12440 supplemented in 10% fetal bovine serum,
TR:TREATMENT_SUMMARY             	2mM L-glutamine, 1% ITS, 100U/ml of penicillin and 100 mcg/ml gentamycin. Cell
TR:TREATMENT_SUMMARY             	cultures were incubated at 37 degree Celsius in a humidified atmosphere of 5%
TR:TREATMENT_SUMMARY             	CO2.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Lipids were extracted from the cell pellet (Bligh/Dyer). 900 ul
SP:SAMPLEPREP_SUMMARY            	chlorofrom/methanol (1/2) into the cell pellet, then incubated at 4C for 1 hour
SP:SAMPLEPREP_SUMMARY            	agigated (300rpm). Chloroform(300ul) and MQ water(250ul) were added discrete
SP:SAMPLEPREP_SUMMARY            	order, then vortex and cetrifuged for 2min at 9000 rpm. Bottom organic phase was
SP:SAMPLEPREP_SUMMARY            	collected and dried using vacuum concentrator.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	Waters Acquity BEH HSS T3 (150x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Waters Synapt G2 Si QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Raw data were converted into ABF files using Analysis Base File Converter. These
MS:MS_COMMENTS                   	converted files were used for MS-Dial to align/identify peaks/calculate peak
MS:MS_COMMENTS                   	area.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	uM
MS_METABOLITE_DATA_START
Samples	2021_06_16_Jorida_Run 02	2021_06_16_Jorida_Run 03	2021_06_16_Jorida_Run 04	2021_06_16_Jorida_Run 05	2021_06_16_Jorida_Run 06	2021_06_16_Jorida_Run 07	2021_06_16_Jorida_Run 08	2021_06_16_Jorida_Run 10	2021_06_16_Jorida_Run 11	2021_06_16_Jorida_Run 12	2021_06_16_Jorida_Run 13	2021_06_16_Jorida_Run 14	2021_06_16_Jorida_Run 15	2021_06_16_Jorida_Run 16	2021_06_16_Jorida_Run 18	2021_06_16_Jorida_Run 19	2021_06_16_Jorida_Run 20	2021_06_16_Jorida_Run 21	2021_06_16_Jorida_Run 22	2021_06_16_Jorida_Run 23	2021_06_16_Jorida_Run 24	2021_06_16_Jorida_Run 26	2021_06_16_Jorida_Run 27	2021_06_16_Jorida_Run 28	2021_06_16_Jorida_Run 29	2021_06_16_Jorida_Run 30	2021_06_16_Jorida_Run 31	2021_06_16_Jorida_Run 32
Factors	Genotype:CHLA 136	Genotype:COGN 144	Genotype:BE 2	Genotype:CHLA 122	Genotype:CHLA 15	Genotype:BE 2	Genotype:CHLA 136	Genotype:CHLA 15	Genotype:CHLA 20	Genotype:CHLA 122	Genotype:COGN 144	Genotype:COGN 145	Genotype:CHLA 136	Genotype:BE 1	Genotype:CHLA 20	Genotype:CHLA 122	Genotype:CHLA 15	Genotype:CHLA 20	Genotype:CHLA 15	Genotype:COGN 145	Genotype:COGN 145	Genotype:BE 1	Genotype:BE 1	Genotype:COGN 144	Genotype:CHLA 122	Genotype:COGN 144	Genotype:CHLA 136	Genotype:BE 2
LPC 16:0	3.603855905	2.891900486	10.56390704	2.99195682	6.4470806	8.822735472	7.028114484	13.00834057	8.112112968	25.5152073	0.431219074	5.984648689	5.815048819	8.35454672	5.343291416	7.417364577	4.406882668	1.599543494	17.74769146	12.42870371	19.57671958	25.93661921	9.245864905	12.25041442	11.91531357	0.57012774	5.058346817	12.6586136
LPC 18:1	2.579945193	1.276871656	4.578833653	1.147391796	2.656140581	3.681477397	4.543164752	4.819141272	2.632550769	6.058214622	0.158332886	1.895495423	1.816686931	2.264394493	2.663855728	5.03163798	1.406983525	0.867797568	5.746861978	6.283514888	9.39466819	7.009603903	4.755326375	4.729638843	4.860590411	0.205456736	3.916220918	5.092077328
PC 30:1	37.68876346	35.99329077	176.5282276	22.46427299	13.46752485	319.4614744	225.3510431	389.458943	175.8646235	11.24331909	0.166070628	9.117040419	140.5561913	7.978252687	178.2226259	85.6824049	33.8022147	14.33227086	391.8121628	201.7947858	482.9328402	14.1396472	41.36494696	75.63098779	128.9965017	0.566958423	232.2548709	283.5471396
PC 32:0	552.6688307	114.7005304	820.6128883	209.4435197	140.29539	1020.321164	1578.724916	783.9031144	852.3970295	204.9149122	8.588512358	80.56512779	907.8849672	104.8429336	668.2893991	564.7196232	223.2788273	198.310455	1181.370941	707.9657469	1336.438013	174.4083271	281.119582	256.2666982	717.7578865	11.14516407	765.0590582	827.1310199
PC 32:1	444.9667588	217.2639515	1341.337269	234.0461405	157.6215865	1503.866507	1684.750591	1519.020318	932.0210491	207.0367331	8.039597293	90.76538825	938.2415801	101.612599	1053.617941	796.7417285	272.1434478	181.8844212	1786.324668	1124.902912	2021.111823	210.3511402	330.4725202	537.2484397	1203.637264	13.7881546	922.9920866	1530.683087
PC 34:0	299.2219325	72.12408894	347.2944811	96.02482778	49.80264792	263.5789948	496.6936871	293.7302428	509.036646	99.82645561	2.487303459	28.72710074	348.4872356	45.43553685	214.5859691	261.0783734	114.3123811	120.1987895	504.5201549	411.1749312	642.7726278	95.10933024	157.7067004	114.1521409	359.6701314	3.668816874	254.5112292	149.6347239
PC 34:1	1227.959901	607.78704	2169.399943	476.6513585	311.0360437	1724.398811	2023.382785	2112.585085	2045.698283	693.3228507	39.90992098	243.8607662	1632.621434	348.8095063	1215.953139	1312.127263	600.7946634	574.4894714	2233.566711	1701.201259	2587.698308	667.5756666	812.6855988	843.0664453	2075.749425	53.74808745	1587.43194	1590.974096
PC 34:2	200.9388433	108.7710683	567.313565	82.55234474	43.06861648	769.7439017	752.0461448	930.4282058	547.6913162	257.3285014	4.48407202	25.91454727	483.1165226	41.79812481	544.9238112	393.5093649	147.2737868	80.09927168	947.2875532	713.3972369	1365.373451	197.6074585	204.2760855	276.2107928	946.315886	8.070519424	696.3614401	719.7290419
PC 36:4	80.72557805	27.27046007	73.32465797	33.50371033	48.02653423	17.50760932	157.8845486	110.8411225	206.3629457	157.3879373	3.696659244	22.23159771	180.2848357	25.25067998	37.05076078	56.4136002	87.01657181	93.58577352	237.8087072	126.1217489	205.3379174	78.14654669	97.82658295	133.4252033	394.0838659	5.588147159	35.75059466	20.42359937
PC 38:5	118.4915007	16.0743321	66.58109337	23.79285567	21.67890784	15.21928558	127.7425328	53.06408909	119.4647234	85.69868677	1.227475567	13.48076567	148.9697849	23.60837039	16.07062205	70.20314676	52.93507252	61.93777723	105.7826142	110.2317018	148.3888133	65.49588574	101.6364788	83.07796491	289.3761886	1.701740643	26.23937662	15.93311198
PC 38:6	98.10746886	21.12659668	44.89745929	17.45826583	12.95004103	9.575262215	146.3981015	124.5055826	124.8896145	20.16191706	0.562367334	7.962864511	75.60346759	16.25658787	22.29522702	155.1302624	27.86123796	32.29931543	113.9613364	86.48902975	201.4754716	23.34898997	27.22583797	61.97697966	118.1397172	0.886131476	14.78149639	22.83580541
PC 36:1	482.8742529	215.3643415	1187.368523	330.6809207	110.6409162	691.0045262	1075.716544	1048.254415	1047.423854	450.0650076	14.92026915	106.1396292	830.4127634	201.1742681	470.8965529	893.9777472	219.4476123	185.3597487	1251.336313	1058.482026	1437.867724	449.582384	563.7538364	592.0527003	1338.514809	18.54778316	745.268261	903.1035702
PC 38:1	14.92041723	3.507033338	70.34865794	5.552833649	3.239939588	30.10707976	46.81329782	94.65356793	60.25116018	12.97847218	0.132202559	1.457850279	32.9950467	4.389896798	18.60411347	32.28093861	10.15448564	7.827520941	76.47249458	31.47014255	48.79084881	12.68029702	14.08219146	12.40155612	60.03489051	0.194892319	27.32337212	31.11262536
PC 38:2	13.14916104	4.901330064	58.0588843	6.973781645	5.335536654	92.94152633	67.48495379	51.32064656	45.06862757	15.89027754	0.311352086	2.368787556	36.70307409	9.176742698	32.27520582	36.33119943	11.45806073	12.30395489	51.77374466	24.94594147	40.9518896	18.92100947	21.53493503	9.3514945	53.40678376	0.384497288	54.75830914	57.05139611
PC 38:4	49.45804291	20.25312083	72.97991469	20.94997252	26.73925284	41.01109961	82.05285516	55.43098868	103.7782698	124.3262131	3.271279778	21.30080253	125.9578177	24.57711077	54.85146154	37.55726895	78.60904483	60.16710358	129.4268484	106.2397997	162.5110328	64.10916512	90.16599274	80.63803715	271.4222576	4.284777544	57.00196835	40.21443415
PC 36:2	405.4299073	136.5715065	1238.587785	179.5074995	93.92866096	1278.322963	1427.131647	1140.007896	674.6000188	268.9854779	5.96524942	59.79825193	621.4801944	144.5805573	508.6694853	830.275442	175.9565293	220.4516048	855.4663401	633.5573299	1063.941011	332.2815145	372.689303	252.3567688	1007.455553	8.93409807	819.2704305	1284.14113
PC 36:3	37.98297032	27.6161109	187.7791941	17.23030878	13.04285388	142.8158724	161.6750847	176.0514706	113.9681194	54.59464409	0.587942243	6.688520209	123.826083	13.39642294	196.6678042	68.57227485	41.72749348	22.21058443	150.7011636	134.46125	290.8122704	49.71192927	49.13271435	51.8988962	130.4755213	0.884120025	126.790895	131.9024869
PC 40:7	65.30400406	13.75939619	59.55388301	14.29822339	7.91657189	10.59953753	147.2836679	118.4402357	85.03610374	13.20636812	0.257339607	4.611762838	52.65461489	6.97491301	19.45833324	171.203472	15.48031871	19.69476131	87.94835946	64.8959414	131.7678295	11.46271508	24.79419628	36.98511965	98.96445681	0.457406569	19.68475802	28.73095097
PC 42:4	1.583837224	0.769727111	3.735450224	0.947887946	0.450225614	5.566314998	6.281906809	3.764179183	6.276234979	1.333626368	0.047625722	0.401937884	3.267623174	0.989100252	5.588109472	2.228368576	0.9186033	0.82861527	5.10105692	3.536907944	5.909289412	1.563645201	1.386579718	1.862669828	4.345290119	0.066070142	8.201709177	2.719265983
PC 38:3	27.13771545	28.16842242	70.70185934	11.39727171	11.57148383	65.99180907	120.3753236	89.03621092	115.0073375	46.42151926	0.609308405	7.168984429	90.73555738	27.75415213	88.39836137	58.61787618	33.62872997	24.48050411	142.4082447	100.0837331	189.7126982	45.73787209	41.04712608	57.87970975	152.5619513	0.69292195	101.753314	49.99817359
PC 40:4	14.52186667	6.54833463	9.968639879	4.503095321	4.6907264	15.1033451	33.22762966	19.29360379	26.8276118	17.62017015	0.633474768	5.867722225	35.55252765	9.784493245	36.5442268	13.61634528	9.43673135	8.517633129	25.07978276	64.02461107	54.82765889	31.66187886	30.42699277	32.91018282	42.67332368	0.762584702	31.87455691	10.77067973
LPE 16:0	0.133852437	0.133223553	1.184356917	0.098035376	0.261300327	0.934635319	0.288122193	0.453988109	0.290424412	0.093650637	0.0084144	0.073417363	0.136093998	0.096309992	0.26823696	0.155112448	0.095668393	0.068414171	0.84437339	0.372892585	0.698273285	0.129988517	0.151930807	0.251094127	0.311283829	0.011995305	0.234224681	0.637092722
LPE 18:0	1.967042215	2.032434312	13.20094198	1.48470169	2.155788174	8.000093995	3.719598453	9.588089443	3.405013303	1.774970302	0.093995437	1.093541318	2.162362074	2.067043073	2.117273816	4.080501854	1.777475356	0.841199584	14.16400922	7.605963335	10.74965765	3.845493022	5.417029076	4.92755576	5.133024212	0.173422316	4.058703999	9.016408173
LPE 18:1	0.233252436	0.228780191	1.325986844	0.207290179	0.519744612	1.606515753	0.379389789	0.88572119	0.249265815	0.208080263	0.013091056	0.123538722	0.243195565	0.197321245	0.322591407	0.512058157	0.158034649	0.114637113	0.920708789	0.798599179	1.037838577	0.290713042	0.358703053	0.552635342	0.817058781	0.021142636	0.441838054	1.600363853
LPE 20:0	0.214586128	0.272830452	0.395855915	0.24341065	0.313956709	0.18121012	0.181911924	0.408966417	0.308777262	1.017764178	0.095715586	0.483428232	0.343497015	0.547860288	0.12022957	0.347361101	0.413266529	0.13933921	0.593387093	0.703692024	0.464355662	0.841821898	0.71163754	0.620729983	0.666934678	0.06099581	0.137535316	0.361778006
LPE 20:1	0.038703798	0.063973404	0.278157656	0.043766154	0.097728404	0.379036676	0.092450565	0.334247178	0.072482724	0.052218837	0.008063202	0.03086959	0.066758028	0.088526562	0.077826063	0.121114747	0.040407155	0.027740372	0.230124416	0.159200819	0.210171053	0.103219871	0.126646461	0.098855502	0.145204913	0.006529562	0.130667922	0.259201169
LPE O-18:1	1.266179703	0.616834208	10.49221488	0.999371092	1.335523457	7.025855742	3.024592374	12.27758285	1.997709411	1.554698739	0.070475977	0.557520461	1.512872058	0.873404192	1.01303798	4.49902697	1.14736599	0.590926408	6.774720085	2.438159369	3.687971845	1.500694997	1.050884776	1.848140085	2.980861164	0.077225957	4.267673017	8.403749897
LPE O-18:2	0.275030878	0.169039776	0.520309114	0.19086653	0.238362913	0.859540029	0.5325426	0.99378434	0.132626629	0.233916775	0.017735461	0.155491288	0.260081565	0.235983164	0.10941214	0.640996878	0.11849556	0.073751811	0.648983024	0.696215865	1.004895581	0.287592055	0.266952737	0.679705931	0.561416749	0.02153994	0.645373925	1.065086597
LPE O-20:1	0.346132612	0.107844888	0.465823125	0.147557389	0.174975748	0.328520127	0.609859264	0.459753814	0.386210113	0.157767052	0.016398762	0.101247558	0.260666796	0.138725756	0.179984396	0.304449263	0.173242645	0.171301898	0.30721097	0.203561208	0.345877219	0.122168842	0.143887259	0.211427868	0.267457954	0.019126404	0.29387279	0.229404674
PE 32:1	2.28606888	1.490058222	9.395853806	1.095940026	0.650948141	15.24251698	7.735119951	10.34305548	5.053416598	0.868567599	0.021894851	0.406737806	4.207145302	0.476535402	6.270424629	3.598358759	1.617581719	0.744320035	9.237791414	5.450247949	11.1502619	0.844083821	2.633563334	3.063147617	4.335119662	0.065378828	9.087960193	8.318465762
PE 32:0	46.46020743	11.7676812	152.442086	16.72896006	10.26076405	204.0385573	160.045321	113.7706354	72.31366665	19.65548122	0.386941926	4.660233023	72.33984054	8.653970052	66.04174977	65.66974814	21.18740717	10.70146428	114.0570611	84.0527022	162.4447319	17.16889275	44.39634516	39.14965201	73.27978022	0.872075714	120.9607088	101.2663822
PE 34:0	12.34911001	4.075962815	15.66693329	5.392912873	3.513011795	21.73869517	17.55487051	11.53222722	7.055567328	4.587254602	0.315003523	1.948939814	8.33332458	2.850710155	6.022419045	8.603174756	4.019565752	3.604292326	10.62649795	13.91221562	22.82285735	3.50818448	6.292567495	8.317023984	14.64000031	0.50443959	10.75744332	14.85315782
PE 34:1	111.7595162	47.49473809	299.2491022	51.01686986	32.77538856	287.1241528	152.6335367	116.0239269	110.5569877	57.7477634	2.18536362	21.07244915	124.4291716	33.06600187	125.3588739	93.46198386	47.61928738	43.54616898	149.5576624	164.9465465	260.5939246	44.32029649	66.94005756	89.44313417	162.5997137	5.071462698	79.61865031	145.3897775
PE 36:3	4.587698851	3.604096338	30.39000794	5.334113317	2.440338766	62.72246963	5.462540458	14.24505408	5.259345799	11.02081436	0.06406826	0.923327788	4.654776032	2.090457199	15.71959725	8.179828313	5.233179985	2.593562474	13.61502486	7.885848927	12.98584105	7.409749268	8.129582392	4.952092057	15.35360048	0.113983665	10.23671703	37.67067174
PE 38:2	10.09953292	4.605400405	90.24326552	5.133634688	3.857533575	127.2970183	26.05394343	90.82224881	14.17125236	8.292782028	0.118324252	0.990785031	28.37773418	8.70935864	22.54171955	20.92516478	7.56469207	5.427224613	54.44832914	17.14126517	27.89359721	10.369903	15.87992667	8.746862469	34.5154246	0.210778207	23.62413298	43.01939082
PE 38:6	32.10947379	7.255299949	26.57839207	4.907421922	9.585049796	11.33066035	47.9841975	18.18542265	32.50891699	5.335351722	0.096063859	1.328627208	37.92284468	2.652549456	14.53913285	17.50744694	17.08962728	15.44882009	37.92464525	28.12455821	58.18160709	2.382009517	8.726357049	14.72915597	28.85382921	0.292953989	5.730586803	9.681290298
PE 34:2	5.92778822	6.9046144	51.86713409	4.813993424	2.425050928	161.6352573	23.62028387	37.14744313	7.72486065	3.277744689	0.214344123	1.509855457	6.357206722	2.696361812	47.3741705	11.55516616	4.157452639	3.448777722	20.93210155	12.66814199	35.27493663	4.2864806	5.454519364	8.2453959	11.52925709	0.365744741	35.46955112	94.52814395
PE 36:4	17.6198715	4.839167587	42.1988875	6.037278451	14.48782129	16.60409103	27.1426002	10.7787442	31.42271895	14.54082425	0.345605243	3.501678841	18.81228546	3.937141766	11.12490179	5.38963746	22.55965273	26.30167853	40.14573903	19.26247711	34.21099659	8.419240483	21.98770898	20.28558644	52.12820457	0.742909519	9.303051163	7.470923336
PE 36:1	32.46203344	7.396966912	132.6350591	11.55160859	1.418092651	11.66031744	13.65626421	17.23668054	8.85806503	3.817255217	0.58171872	1.154461322	7.928217685	1.719338373	6.883743699	6.809204942	3.372659358	2.591937023	15.73261561	6.898745784	13.40453002	3.827635432	6.689128232	5.163582239	14.09212349	0.835557293	12.48083687	13.76974477
PE 38:1	0.479712675	0.224911345	0.847111879	0.309407868	0.270415724	1.674781121	1.219080439	0.928319573	0.722524158	0.615397461	0.038007156	0.161633206	0.69298646	0.287336156	0.680428739	0.817726086	0.376850526	0.351749057	0.980404693	0.899841847	1.237882205	0.408280747	0.715821437	0.56475536	1.057367611	0.055299062	1.121549181	1.09331605
PE 38:3	58.17047589	80.50914282	193.9482693	56.1072677	19.38489638	536.9095686	207.860263	454.0258651	130.5242244	75.22997351	0.675322842	11.15982256	280.7953711	58.0613973	309.55174	162.0193404	38.27401217	28.36085871	245.8617521	114.2385787	188.7422151	60.30261713	61.47799708	73.78056026	156.8617994	1.605202847	349.5442445	276.3992577
PE 38:4	518.5425966	86.31137486	673.8054211	128.5550784	98.04713043	152.166052	566.7251279	333.2195244	379.5166183	254.1001005	6.345730633	40.32486282	413.6550132	70.17107341	148.1286942	318.2887533	196.7353867	179.0669788	444.5473781	305.3158829	480.6934114	193.2547584	409.7152408	268.9879761	630.9040516	14.17447589	261.6267427	101.8384927
PE 40:4	89.58726223	20.5413359	52.47263625	19.11768403	40.13390926	208.4816705	104.1780575	51.4974152	53.66663229	39.19503377	1.751059505	19.33399141	118.2672171	28.59293602	88.05834572	21.77936318	85.53826477	53.28163604	82.58398305	225.6877723	280.0221849	80.39765739	192.0256044	120.5502647	83.25413982	4.244703731	80.29045931	68.10076147
PE 40:6	80.79038122	20.28848586	113.9769121	11.1696973	19.13441225	39.90875299	153.8098312	125.317624	79.77222053	10.74222901	0.661042669	7.157826097	56.18495134	8.731685625	41.34671405	49.25442925	39.13595471	31.32154769	131.1945734	89.21234162	163.9981141	10.10996706	35.90220484	41.07988515	47.66750768	1.621092757	30.11904689	36.89612471
PE 36:2	101.8444266	62.07465875	541.4728785	90.14969586	42.37483653	1130.721705	276.5681433	438.0610043	89.8745634	88.69556118	1.759833181	21.51710413	158.4324338	62.0153204	231.3774764	339.3361757	45.16519274	42.17174841	244.6775841	239.6088164	398.7531899	85.95128111	102.8588206	150.4758495	317.4188919	3.720176466	331.9671674	749.1466891
PE 38:5	3.597766868	0.574788806	16.19027943	1.202664868	0.473380049	23.09255343	12.15841838	6.145746706	5.900156111	2.03555469	0.10687586	0.456933562	2.375836577	0.471579474	8.307572131	10.97022028	0.77689869	0.761229825	4.381397014	2.219756991	4.759089415	1.62480216	2.140898434	1.335935903	3.156964105	0.143202958	13.48296537	8.83925804
PE 40:7	42.74863271	14.04703512	59.4256819	9.028512297	11.8464866	32.40448368	62.0995609	35.25414159	26.79108418	8.961801976	0.194778946	3.2661823	40.34318856	6.498001113	14.54787202	37.72507878	21.39860695	24.64171597	45.25578958	48.9012969	83.84843666	7.724116032	25.15557921	28.55608662	52.86848306	0.506189994	18.61305191	34.70492854
PE 40:5	60.75156786	8.64635074	85.42219906	16.7688267	12.36834163	42.82652818	86.93388973	45.30739041	30.13468315	15.9952591	0.630885729	6.986672058	54.01607566	12.54689097	20.5403567	47.09773043	21.47703201	19.6947995	53.92159632	102.3164841	151.3881173	22.53005124	55.86387104	32.93451879	43.86199544	1.096437009	31.96506203	31.90027647
LPI 18:0	0.032665272	0.012782101	0.049974071	0.024616995	0.021250134	0.045067765	0.041130944	0.043368368	0.041100847	0.0086271	0.017610631	0.03424141	0.01592973	0.011985774	0.015498109	0.064149639	0.014029318	0.014294125	0.078435997	0.031721156	0.021578631	0.01111664	0.031312936	0.067449265	0.023892826	0.03987485	0.059529885	0.143906176
PI 34:3	0.024288898	0.027252595	0.0138158	0.03012113	0.022174284	0.043290829	0.020976976	0.01092159	0.014315019	0.004151024	0.009360932	0.029401021	0.022258996	0.01499665	0.019288663	0.021110531	0.009278818	0.016536754	0.016273667	0.02380286	0.019935711	0.005760872	0.013065675	0.026705783	0.013951594	0.016175096	0.021906215	0.019170999
PI 34:1	0.748583142	0.395118677	0.712051139	0.722065843	0.585762411	0.507889271	0.918973241	0.47062101	0.332061218	0.086799598	0.189082774	0.247566546	0.225710164	0.246687832	0.128801738	0.594289842	0.340029758	0.520678059	0.574018954	0.210623989	0.271028689	0.095324609	0.242535813	0.305652682	0.179301538	0.155941241	0.165753737	0.461922949
PI 34:2	0.078747621	0.086890692	0.611979129	0.089873133	0.16966167	1.196492758	0.111139019	0.123955909	0.151668831	0.030391839	0.097240955	0.117264242	0.065560391	0.044891177	0.212732386	0.093181807	0.073516802	0.162842464	0.202732589	0.102111018	0.081860567	0.04496811	0.058642675	0.149892911	0.061873251	0.129777008	0.130718859	0.543030479
PI 36:3	0.209664093	0.624373527	0.230400254	0.633674993	0.338698192	0.815969335	0.887707206	0.428433218	0.464190636	0.105057576	0.446594972	0.545867505	0.167982939	0.520481811	0.52938787	0.688123685	0.13029042	0.203741542	0.444471145	0.354121774	0.42016088	0.182607382	0.161870537	0.359621532	0.266184049	0.531456556	0.722328887	1.22360791
PI 36:4	1.706417317	0.567855164	0.642812855	1.855833471	2.643734603	0.256792917	1.147990748	0.59378209	2.158667447	1.73049182	5.035363685	4.80824976	1.018078502	2.118420477	0.247241171	1.181106131	1.252502382	4.035656833	1.496053999	1.543701316	1.289273945	1.152728345	1.26433778	1.851254848	2.232878574	6.845537087	0.195682356	0.554156657
PI 36:5	0.111743251	0.017838404	0.01011892	0.064091921	0.04548166	0.009920662	0.061310633	0.012103717	0.042126604	0.02374059	0.04346694	0.084602392	0.035891331	0.026746599	0.01226749	0.038310305	0.018475753	0.059575563	0.023303806	0.056211847	0.055950317	0.011737201	0.021569768	0.046758621	0.054817947	0.071250928	0.008022976	0.021695656
PI 36:1	0.086417088	0.04616327	2.132806554	0.058738589	0.15104994	2.425752539	0.151184149	0.565349249	0.673957223	0.029327877	0.094708471	0.083410911	0.057093765	0.05930852	0.160287506	0.087308751	0.133322137	0.221076754	1.188503384	0.083234587	0.037192339	0.048572495	0.069244819	0.104893982	0.033041239	0.060340166	0.222842878	1.441711823
PI 36:2	0.378451702	0.141339131	2.513720144	0.287738583	0.545784033	5.928487598	0.496472875	1.204095771	0.804124165	0.123689605	0.147258523	0.155529016	0.244014371	0.309187013	0.788059001	0.437629779	0.260106942	0.893951312	1.18354064	0.149504354	0.092482004	0.25528654	0.173346897	0.140335562	0.130885912	0.147815765	0.804142335	3.081898962
PI 38:2	0.157136589	0.889630928	0.914096087	1.364299496	0.219970637	2.107369161	0.990666915	1.51110292	0.628449339	0.384793917	0.507527586	0.503671819	0.431804076	3.635470005	0.682749849	1.641129766	0.20063831	0.112191212	1.642258653	0.469093465	0.602088675	1.42650554	1.081312356	0.825680834	1.037518981	0.365199679	1.519757243	2.043687104
PI 40:4	0.61600827	0.120721668	0.261773832	0.221037435	0.52471594	0.322667585	0.483989259	0.190254978	0.197786922	0.104128846	0.743294184	0.372984568	0.247633696	0.57614079	0.103293351	0.30993812	0.285000728	0.371873031	0.224373701	0.398347141	0.198488199	0.400308465	0.814508969	0.478472421	0.246919121	0.710219711	0.302625011	0.225443595
PI 38:3	10.8934168	13.31744449	7.137905148	17.44937667	7.266097287	11.76071785	11.68569795	11.42834777	8.760856477	3.977152428	10.06194591	7.89835965	5.68973986	14.79612704	5.614299354	16.11251597	4.769281383	3.610631162	13.02172267	7.529477049	6.876849081	5.99905619	6.425512242	13.42569118	8.792037165	10.66744944	12.23977791	13.83480102
PI 38:4	28.74685639	15.8927239	8.386054312	26.13458344	27.03839845	9.012355562	11.4011791	10.72908079	14.26022261	12.41089561	59.57612017	41.7488815	11.6924519	25.82519966	4.035273302	18.46011291	15.42574352	24.96685328	14.6108695	13.58672171	9.162751786	14.62451923	19.00123195	19.20028287	16.47168612	59.42671626	8.033554289	11.03558577
PI 38:5	18.37901529	2.970622803	3.537371225	12.17683251	9.10422122	1.867539567	7.105819719	4.033125127	6.122605733	4.707983517	9.690761819	9.703259372	7.282458535	8.946566407	1.063725207	9.53067704	4.089943251	11.80319463	5.067420442	5.670962656	4.247721884	6.282161146	7.377561212	6.063521406	8.375263517	14.46977353	1.828167731	3.979469033
PI 38:6	1.033928349	0.080043891	0.052874727	0.415296684	0.181996904	0.045670001	0.366967379	0.074574836	0.129660339	0.0759943	0.080858322	0.18062762	0.214269926	0.088427849	0.048263715	0.434480276	0.085205706	0.188469928	0.108478596	0.134666171	0.13261573	0.07224875	0.114920689	0.151293996	0.149035209	0.135335918	0.041504506	0.073620358
PI 40:7	0.417715489	0.091895577	0.083664157	0.215772372	0.220515559	0.045932413	0.245435482	0.08689379	0.141482466	0.060875103	0.095755297	0.183599076	0.199540794	0.193330098	0.022325176	0.274241015	0.071148839	0.330420067	0.082638188	0.163482901	0.113585649	0.132199826	0.202167742	0.187260787	0.127090971	0.180705588	0.060409074	0.080229781
PI 40:5	1.613972983	0.192448023	0.446167627	0.719422704	0.752885692	0.46031402	1.23859585	0.340985167	0.350093446	0.313244654	0.455939867	0.496660348	0.856647149	0.934886819	0.200538814	1.00659282	0.310136265	0.863391326	0.354517752	0.496683442	0.333014388	0.652372183	0.803391865	0.432424202	0.511948417	0.3528627	0.434417973	0.891278052
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	m/z	HMDB	PubChem	ChEBI	KEGG	METLIN
LPC 16:0	554.3501	HMDB0010382	460602	72998	C04230	NA
LPC 18:1	580.3649	HMDB0002815	16081932	NA	C04230	184
LPE 16:0	452.2721	HMDB0011503	9547069	73004	NA	NA
LPE 18:0	480.3058	HMDB0011130	9547068	75036	C21484	NA
LPE 18:1	478.2884	HMDB0011505	53480949	NA	NA	NA
LPE 20:0	508.3155	HMDB0011511	52925131	131690	NA	NA
LPE 20:1	506.3187	HMDB0011512	52925139	NA	NA	NA
LPE O-18:1	464.3137	NA	42607468	137157	NA	NA
LPE O-18:2	462.3021	NA	NA	NA	NA	NA
LPE O-20:1	492.3152	NA	52925153	138550	NA	NA
LPI 18:0	599.3182	HMDB0240261	NA	83054	NA	NA
PC 30:1	762.5226	HMDB0007870	24778615	NA	C00157	NA
PC 32:0	792.5761	HMDB0000564	452110	72999	C00157	5548
PC 32:1	790.561	HMDB0007969	6443788	NA	C00157	NA
PC 34:0	820.6063	HMDB0007970	24778686	NA	C00157	NA
PC 34:1	818.5933	HMDB0007971	24778688	NA	C00157	NA
PC 34:2	816.5704	HMDB0007973	5287971	NA	C00157	NA
PC 36:4	840.5805	HMDB0007982	10747814	NA	C00157	NA
PC 38:5	866.5962	HMDB0007989	24778735	NA	C00157	NA
PC 38:6	864.5789	HMDB0007991	6441886	NA	C00157	NA
PC 36:1	846.6183	HMDB0008037	24778815	NA	C00157	NA
PC 38:1	874.65	HMDB0008044	24778842	NA	C00157	NA
PC 38:2	872.6234	HMDB0008045	24778847	NA	C00157	NA
PC 38:4	868.6029	HMDB0008048	16219824	NA	C00157	NA
PC 36:2	844.6118	HMDB0000593	6437081	NA	C00157	5572
PC 36:3	842.5949	HMDB0008072	53478723	NA	C00157	NA
PC 40:7	890.5956	HMDB0008090	24778901	NA	C00157	NA
PC 42:4	924.6711	HMDB0008342	52923191	NA	C00157	NA
PC 38:3	870.6249	HMDB0008046	24778855	NA	C00157	NA
PC 40:4	896.6401	HMDB0008054	24778868	NA	C00157	NA
PE 32:1	688.4739	HMDB0008924	52924925	NA	C00350	NA
PE 32:0	690.5037	HMDB0008923	445468	73005	C00350	NA
PE 34:0	718.5431	HMDB0008925	5326793	NA	C00350	NA
PE 34:1	716.5193	HMDB0008926	9546726	NA	C00350	NA
PE 36:3	740.5181	HMDB0009027	53479626	NA	C00350	NA
PE 38:2	770.5754	HMDB0008942	52924216	NA	C00350	NA
PE 38:6	762.5106	HMDB0008946	9546799	78261	C00350	NA
PE 34:2	714.51	HMDB0008959	53479596	NA	C00350	NA
PE 36:4	738.511	HMDB0008968	53479597	NA	C00350	NA
PE 36:1	744.5762	HMDB0008992	53479609	NA	C00350	NA
PE 38:1	772.5528	HMDB0008999	9546841	NA	C00350	NA
PE 38:3	768.5522	HMDB0009001	42627598	NA	C00350	NA
PE 38:4	766.5437	HMDB0009003	5289133	NA	C00350	NA
PE 40:4	794.5692	HMDB0009009	52924901	NA	C00350	NA
PE 40:6	790.5365	HMDB0009012	9546798	NA	C00350	NA
PE 36:2	742.5399	HMDB0009025	53479624	NA	C00350	NA
PE 38:5	764.5862	HMDB0009036	53479635	NA	C00350	NA
PE 40:7	788.524	HMDB0009045	53479643	NA	C00350	NA
PE 40:5	792.5515	HMDB0009267	52924564	NA	C00350	NA
PI 34:3	831.5139	NA	52927525	NA	NA	NA
PI 34:1	835.536	HMDB0009782	NA	88392	C00626	NA
PI 34:2	833.5175	HMDB0009784	46891796	NA	NA	NA
PI 36:3	859.5269	HMDB0009787	NA	88391	C00626	NA
PI 36:4	857.5178	HMDB0009789	52928411	NA	NA	NA
PI 36:5	855.4984	NA	52928323	NA	NA	NA
PI 36:1	863.5648	NA	52928410	NA	NA	NA
PI 36:2	861.551	HMDB0009809	52928409	NA	C00626	NA
PI 38:2	889.5793	HMDB0009812	52928387	88578	NA	NA
PI 40:4	913.5759	HMDB0009817	NA	88573	C00626	NA
PI 38:3	887.5615	NA	52927755	NA	NA	NA
PI 38:4	885.546	HMDB0009830	NA	88628	C00626	NA
PI 38:5	883.5327	HMDB0009832	NA	88630	C00626	NA
PI 38:6	881.5217	NA	52928301	NA	NA	NA
PI 40:7	907.5271	NA	52927466	NA	NA	NA
PI 40:5	911.5706	HMDB0009857	NA	88663	C00626	NA
METABOLITES_END
#END