#METABOLOMICS WORKBENCH michaelsa93_20160211_9663991_mwtab.txt DATATRACK_ID:508 kenanazam_20160216_152023 STUDY_ID:ST000346 ANALYSIS_ID:AN000562 PROJECT_ID:PR000278
VERSION             	1
CREATED_ON             	February 16, 2016, 4:18 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolites detected from human bronchoalveolar lavage
PR:PROJECT_SUMMARY               	This is a preliminary trial to determine how viable this system will be to use
PR:PROJECT_SUMMARY               	on a much larger number of samples (up to 150). We would like to determine the
PR:PROJECT_SUMMARY               	range, number of metabolite species, and relative concentrations than can be
PR:PROJECT_SUMMARY               	detected in human bronchoalveolar lavage. We would also like to determine how
PR:PROJECT_SUMMARY               	clear the distinction is between the 3 patient groups as this will inform us as
PR:PROJECT_SUMMARY               	to how many of the 150 samples we need to run in the study proper.
PR:INSTITUTE                     	University of California, Davis
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                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	Metabolites detected from human bronchoalveolar lavage
ST:STUDY_SUMMARY                 	This is a preliminary trial to determine how viable this system will be to use
ST:STUDY_SUMMARY                 	on a much larger number of samples (up to 150). We would like to determine the
ST:STUDY_SUMMARY                 	range, number of metabolite species, and relative concentrations than can be
ST:STUDY_SUMMARY                 	detected in human bronchoalveolar lavage. We would also like to determine how
ST:STUDY_SUMMARY                 	clear the distinction is between the 3 patient groups as this will inform us as
ST:STUDY_SUMMARY                 	to how many of the 150 samples we need to run in the study proper.
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                    	8
ST:TOTAL_SUBJECTS                	32
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
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           	Mild_5148	BAL_Mild_5148_009	Treatment:Mild Asthma	
SUBJECT_SAMPLE_FACTORS           	Mild_5965	BAL_Mild_5965_010	Treatment:Mild Asthma	
SUBJECT_SAMPLE_FACTORS           	Mild_6816	BAL_Mild_6816_008	Treatment:Mild Asthma	
SUBJECT_SAMPLE_FACTORS           	Mild_7223	BAL_Mild_7223_007	Treatment:Mild Asthma	
SUBJECT_SAMPLE_FACTORS           	Mild_7693	BAL_Mild_7693_006	Treatment:Mild Asthma	
SUBJECT_SAMPLE_FACTORS           	Normal_6880	BAL_Normal_7295_012	Treatment:No Asthma	
SUBJECT_SAMPLE_FACTORS           	Normal_7042	BAL_Normal_6880_015	Treatment:No Asthma	
SUBJECT_SAMPLE_FACTORS           	Normal_7230	BAL_Normal_7042_014	Treatment:No Asthma	
SUBJECT_SAMPLE_FACTORS           	Normal_7295	BAL_Normal_7230_013	Treatment:No Asthma	
SUBJECT_SAMPLE_FACTORS           	Normal_7376	BAL_Normal_7376_011	Treatment:No Asthma	
SUBJECT_SAMPLE_FACTORS           	Severe_5842	BAL_Severe_5842_005	Treatment:Severe Asthma	
SUBJECT_SAMPLE_FACTORS           	Severe_6247	BAL_Severe_6247_004	Treatment:Severe Asthma	
SUBJECT_SAMPLE_FACTORS           	Severe_6339	BAL_Severe_6339_003	Treatment:Severe Asthma	
SUBJECT_SAMPLE_FACTORS           	Severe_7277	BAL_Severe_7277_002	Treatment:Severe Asthma	
SUBJECT_SAMPLE_FACTORS           	Severe_7747	BAL_Severe_7747_001	Treatment:Severe Asthma	
SUBJECT_SAMPLE_FACTORS           	Severe_7747	BAL_Severe_7747_007	Treatment:Severe Asthma	
SUBJECT_SAMPLE_FACTORS           	Biorec01	Kailko_Biorec01	Treatment:Quality Control	
SUBJECT_SAMPLE_FACTORS           	Biorec01	Kailko_Biorec01_1	Treatment:Quality Control	
#COLLECTION
CO:COLLECTION_SUMMARY            	"50ml of hospital grade sterile saline was instilled into the lungs of human
CO:COLLECTION_SUMMARY            	volunteers. As much liquid as possible is then gently suctioned out. The sample
CO:COLLECTION_SUMMARY            	is then centrifuged to remove cellular material and debris, and supernatant
CO:COLLECTION_SUMMARY            	collected and frozen at -80C"
CO:COLLECTION_PROTOCOL_FILENAME  	StudyDesign-GerardKaiko10202015.pdf
CO:SAMPLE_TYPE                   	Bronchoalveolar lavage supernatant
#TREATMENT
TR:TREATMENT_SUMMARY             	"The 3 groups are as follows: 1. Healthy controls (5) 2. Subjects with mild
TR:TREATMENT_SUMMARY             	asthma (5) 3. Subjects with severe asthma (5)"
TR:TREATMENT_PROTOCOL_FILENAME   	StudyDesign-GerardKaiko10202015.pdf
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	None
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	UPLC
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 6550
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:SAMPLE_INJECTION              	5.0 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      	Same
CH:TARGET_SAMPLE_TEMPERATURE     	Autosampler temp 4 C
CH:RANDOMIZATION_ORDER           	Excel
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DETECTOR_TYPE                 	TOF MCP
AN:SOFTWARE_VERSION              	MassHunter
AN:DATA_FORMAT                   	.d
#MS
MS:INSTRUMENT_NAME               	Agilent 6550 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Lipidomics runs are MS1 data; Identifications made from pooled MS/MS runs
MS:MS_COMMENTS                   	Lipidomics runs are performed in negative and positve mode (two filenames)
MS:CAPILLARY_VOLTAGE             	3500
MS:COLLISION_GAS                 	Nitrogen
MS:DRY_GAS_FLOW                  	13 l/min
MS:DRY_GAS_TEMP                  	325
MS:FRAGMENT_VOLTAGE              	175
MS:FRAGMENTATION_METHOD          	Auto MS/MS
MS:ION_SOURCE_TEMPERATURE        	200
MS:ION_SPRAY_VOLTAGE             	1000
MS:IONIZATION                    	Neg
MS:PRECURSOR_TYPE                	Intact Molecule
MS:REAGENT_GAS                   	Nitrogen
MS:SOURCE_TEMPERATURE            	325 C
MS:DATAFORMAT                    	.d
MS:DESOLVATION_GAS_FLOW          	11 l/min
MS:DESOLVATION_TEMPERATURE       	350 C
MS:NEBULIZER                     	35 psig
MS:OCTPOLE_VOLTAGE               	750
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	BAL_Mild_5148_009	BAL_Mild_5965_010	BAL_Mild_6816_008	BAL_Mild_7223_007	BAL_Mild_7693_006	BAL_Normal_7295_012	BAL_Normal_6880_015	BAL_Normal_7042_014	BAL_Normal_7230_013	BAL_Normal_7376_011	BAL_Severe_5842_005	BAL_Severe_6247_004	BAL_Severe_6339_003	BAL_Severe_7277_002	BAL_Severe_7747_007	Kailko_Biorec01
Factors	Treatment:Mild Asthma	Treatment:Mild Asthma	Treatment:Mild Asthma	Treatment:Mild Asthma	Treatment:Mild Asthma	Treatment:No Asthma	Treatment:No Asthma	Treatment:No Asthma	Treatment:No Asthma	Treatment:No Asthma	Treatment:Severe Asthma	Treatment:Severe Asthma	Treatment:Severe Asthma	Treatment:Severe Asthma	Treatment:Severe Asthma	Treatment:Quality Control
iSTD iSTD Ceramide (d18:1/17:0)	443557	442213	376123	449033	382614	403455	421214	451528	397457	492660	438703	387265	393591	415125	388908	241801
iSTD iSTD Ceramide (d18:1/17:0)	1271153	1072848	887372	1163040	882888	814295	967612	1042599	927151	1270344	1057501	915746	948620	1038830	968410	236749
iSTD iSTD CUDA	36435	33679	28637	75586	32048	29408	27225	31425	33127	35461	33929	70999	29456	67964	74038	27162
iSTD iSTD FA (16:0)-d3	9740018	9685451	9238807	9352866	9427512	9327445	9561362	9770497	9318048	9931937	9678116	8976060	9519047	9696815	8919147	5678158
iSTD iSTD LPC (17:0)	74541	68502	55828	69404	63542	60787	64462	70461	62877	82972	69987	62096	64046	74293	63484	26260
iSTD iSTD LPE (17:1)	73288	76272	39921	59465	52539	44905	66352	85792	43109	62887	80018	48886	70417	62657	76822	24171
iSTD iSTD MAG (17:0/0:0/0:0)	2682641	2432660	2116966	2481059	2244589	2184267	2319623	2470961	2195521	2671705	2424471	2243811	2288692	2425993	2227493	845424
iSTD iSTD PC (12:0/13:0)	10841	10243	8176	10793	9562	8955	9567	10678	9312	12285	10396	9113	9433	9763	8841	2988
iSTD iSTD PE (17:0/17:0)	92343	86891	78808	119139	92348	93080	94810	108440	79522	107160	102814	89145	103703	127894	97424	45848
iSTD iSTD PG (17:0/17:0)	750728	624090	567355	723298	586317	601555	604910	720303	586938	701207	631423	577510	597161	613547	587442	754105
iSTD iSTD SM (d18:1/17:0)	9865	6958	7319	4357	6099	4702	5815	6881	6167	6665	7988	11367	10247	8584	6983	2565
Ceramide (d34:1)	7902	19294	5785	26233	42326	19286	17211	23694	30638	30476	51272	30662	10402	41678	20226	6752
Ceramide (d34:1)	931	2103	805	5645	5285	2307	1892	6765	3582	4442	7452	2628	1052	3923	1920	3397
Ceramide (d38:1)	581	1660	718	2781	3693	1184	1294	5592	2851	3956	5040	2050	1073	3143	1562	6870
Ceramide (d40:1)	889	2374	670	3893	4418	3597	1832	10176	3744	5087	5994	2022	1146	3841	2693	37331
Ceramide (d42:1)	802	3094	713	5481	5801	2858	2660	15032	4683	5475	7578	2591	1076	5867	4842	54189
Ceramide (d42:2) A	988	3952	649	8868	6187	5261	3431	12623	6693	6192	9265	5562	1533	8847	2623	34296
FA (18:2)	6681	11953	2218	22044	18954	11888	12534	85796	24050	20284	29832	17505	4566	15757	29481	542517
FA (20:4)	837	1764	218	2656	4739	2098	1582	11114	3202	3624	5749	6346	406	3562	3028	100590
GlcCer(d14:1(4E)/20:0(2OH))	6986	7116	351	8994	6545	6106	5314	9380	7195	8662	7314	3403	809	4255	2597	13042
PC (32:0)	38760	123687	11868	303751	107622	153662	110025	286488	152748	195013	125869	88507	30030	90375	77575	8614
PC (32:1)	7839	53919	1191	68058	38894	69746	50863	44875	63787	40971	39820	41141	4563	30037	25156	3774
PC (32:2)	333	3014	121	5371	2902	3809	4394	5280	4387	4741	5108	1724	224	1355	1422	3789
PC (33:1)	739	5287	286	7129	3561	7322	4655	5782	5198	4246	4631	3305	508	2241	1875	934
PC (34:0)	2575	18063	1180	28732	14674	18649	18769	31949	17226	25791	23799	11327	2528	12693	8227	2599
PC (34:1)	6637	53501	1835	60227	42499	45710	51959	56741	41944	49957	50900	46479	6536	51185	39073	50087
PC (34:2)	721	15249	386	50044	20741	19278	17959	45578	21271	31412	24880	7905	1105	12603	12264	97931
PC (36:2)	1999	12842	522	28621	20142	11925	16186	30228	12715	24359	23797	7619	2857	14010	14025	64760
PC (36:3) B	477	4543	290	18207	8055	5954	7684	12870	6292	9155	12572	3604	1056	6602	5818	30751
PC (36:4) A	646	4354	264	12975	6850	4341	6590	14482	5036	11681	11004	2001	649	4559	4105	28606
PC (36:4) B	1442	6495	369	7365	11323	6525	6400	20229	5408	10113	9918	5845	2294	6696	12810	69012
PC (38:4) A	627	2678	283	3318	6166	2351	2343	10633	1771	4306	4295	2274	908	3009	4848	34076
PC (o-32:0)	474	2827	373	6283	3006	4343	3666	6472	3794	5073	3325	1441	468	1973	1126	1455
PC (p-32:0) or PC (o-32:1)	510	3371	201	5710	3075	3024	2847	5261	3104	4641	3325	2372	324	2058	1833	1754
PE (34:1)	795	8020	300	22062	5960	10109	5474	28058	9045	10467	7697	4035	750	5102	2832	3133
PE (36:2)	722	11023	353	19656	7275	11064	7323	22230	10788	9927	9307	4902	828	6727	3202	8341
PE (36:3)	1467	12500	381	28821	11761	14578	14273	23550	13877	21962	19088	7583	1281	13288	7046	4254
PE (38:4) B	645	3200	244	8796	4332	4363	2855	24873	2912	6624	4522	2876	956	3109	2072	28149
PE (p-36:1) or PE (o-36:2)	549	3297	435	3837	2570	2455	2105	4733	2690	3216	2924	1840	544	2110	1308	1255
PE (p-36:4) or PE (o-36:5)	912	4407	506	11785	5919	4945	3653	20554	5691	7923	6227	4976	1451	5969	2943	36103
PE (p-38:4) or PE (o-38:5)	755	4980	332	8006	5347	8123	3614	13513	5624	11565	12979	5085	1047	4892	2252	20200
PE (p-38:5) or PE (o-38:6)	303	7982	201	22114	8932	9514	5027	35759	9846	13290	11119	5145	508	5536	2313	28612
SM (d34:1)	1476	5845	612	8016	14177	5285	4565	20931	7974	7595	10581	6346	1851	11398	8593	111596
SM (d40:1)	315	2000	200	2499	3803	1515	1668	5739	2631	3035	2924	1559	322	2365	2384	16933
SM (d42:1)	340	3736	289	5149	4707	2545	2854	8650	4729	5729	4578	2593	408	2682	2512	20805
SM (d42:2) A	419	3172	228	4578	4592	2230	2556	7323	4656	4104	4467	3123	465	3544	3465	21905
680.57_7.14	426	1293	292	3529	3316	2065	1039	5599	2302	2964	4511	2119	791	3356	1365	11681
127.04_0.65	1497	2111	5550	4559	3723	2987	3124	6117	7136	7860	4871	282	5224	4553	6860	227
151.04_2.48	3549	4789	8194	6312	1302	15149	11023	891	11147	917	1767	12613	11574	566	646	345
151.04_0.80	26749	27226	44187	43093	6445	91244	61169	808	54908	1259	9185	60382	68680	398	522	217
151.04_2.29	3161	4035	5769	8131	1223	14279	10265	801	9633	907	1548	12327	10626	512	592	442
233.17_0.73	72097	99435	54401	109653	60340	93105	158960	6771	195980	9083	57082	238423	68929	3570	8062	260
239.06_4.64	1224	4525	867	2267	2720	5240	2909	9467	3392	5467	1696	1405	1217	1169	981	3373
257.18_0.65	55337	54602	214645	212002	145758	116750	125996	232903	245235	281921	156498	338	225972	212043	337443	276
258.25_10.69	23539	38365	28000	37966	4738	4448	30879	23138	2880	4401	8669	31911	4535	32734	12422	16917
258.25_10.52	6209	9419	27237	37650	28118	6357	7728	67878	6629	34204	44078	6420	7590	45813	60426	16416
258.25_10.94	13573	39917	6157	38972	26676	5862	6502	69777	31073	35212	42117	34128	32713	43262	60715	15854
258.25_12.38	95866	184564	132486	183281	73311	193269	17328	190195	100147	14557	13893	161533	152907	143199	177037	5910
277.17_1.48	3538	3618	705	9779	2482	3526	5747	1711	5112	5232	4402	14727	1994	5647	5573	3141
279.16_0.71	8765	10287	7775	15814	4364	3352	10736	2499	11021	2172	9311	32412	15253	2350	1913	1297
283.26_10.25	1650	1456	1481	1497	11900	1033	1435	17339	1996	2189	9748	1028	1760	8437	11606	18306
311.17_0.71	426276	445715	31541	604027	414128	34792	318454	46338	488312	59584	283781	87874	562619	92353	149384	67702
311.22_0.65	24135	30546	21720	48291	21907	23447	22561	27290	24701	37601	25788	44643	26051	55098	55783	30727
312.29_6.09	434	2681	172	4207	1183	5113	2059	127	3327	5586	7053	3673	120	936	609	85
315.25_0.69	5355	6475	2953	9166	5339	4963	6594	9048	5847	9342	8404	11153	4928	7328	11276	1092
325.19_0.76	371608	293613	270436	376853	165137	325958	155400	102333	220016	118725	245311	1065024	473815	289360	359266	180971
329.23_0.54	9607	7516	6681	18911	6700	4836	6314	6340	6401	7496	8815	29811	6002	20630	25987	2090
337.19_1.48	1683	2128	426	4642	1248	2075	2961	1128	3073	3313	1826	6653	961	2889	2588	2399
339.18_0.64	2687	6416	8284	7339	2897	12356	11456	9712	16404	16482	7674	26454	6790	2541	3075	938
339.20_0.77	50615	23827	26875	99575	35801	33063	12430	18568	16549	10861	22187	230000	52009	99115	162332	72709
343.21_0.55	4953	4951	2686	16684	2879	2732	3133	5462	3161	5178	4221	20773	2543	5286	6110	265
347.20_0.64	3821	4564	2732	7659	4259	3497	4929	6139	5405	7918	6742	6496	3394	5833	8034	1711
365.25_2.69	1388	2572	6476	31627	2725	36837	1892	4170	2622	28492	9676	3312	1974	15451	3348	1796
374.25_0.66	344	318	1610	423	2376	229	2081	2587	2786	314	2613	2811	1506	225	3341	178
375.28_2.69	1522	1377	4089	25151	2066	23880	1477	2453	1611	16220	5387	2298	1585	9622	2270	1331
377.27_10.25	1790	2010	2272	2082	29979	1941	2984	39036	3273	3752	25177	2077	3590	23871	29641	39847
377.27_10.94	10365	6271	6219	6991	44808	4991	7707	48072	35480	33155	39398	28739	28021	40530	45979	34342
389.29_2.69	6753	5482	15485	76041	7442	75386	5147	9026	6211	57017	20329	8115	5220	35288	7888	4704
391.29_10.94	23958	6736	7807	5632	41124	4606	9017	48572	38940	31034	37194	25103	24694	36079	44050	55834
393.28_3.27	15583	19573	27593	113600	16874	370062	15022	22559	18010	210255	11256	17650	14165	36605	17788	6814
395.28_3.28	5530	7637	9709	38595	6429	123061	5653	8451	6981	67308	18554	6837	5466	13370	6853	2402
403.31_3.29	11242	12819	18601	556947	12353	575223	9307	15531	11318	402640	40811	13384	10009	226444	14519	5113
417.32_3.29	26026	26146	40373	1208871	25841	1360904	20052	31341	24994	741536	88193	27435	20007	404323	27671	10598
435.22_0.54	10101	16523	10238	9386	7269	10369	10565	9321	7891	20894	15412	6893	7946	6252	8746	523
439.25_0.57	29023	33177	18919	19098	19563	22476	24010	23111	23913	40819	26659	21209	16918	10870	37987	211
441.25_0.57	10073	11761	6300	7131	6947	8070	8654	8444	8725	14489	9379	6930	6001	4046	12636	399
449.28_0.56	13726	17712	10460	2502	16409	14191	14967	14351	14164	17763	15066	1879	9983	1513	4620	605
457.21_0.72	15047	3069	12299	1304	2401	2119	2859	1080	565	1192	3731	291	11959	320	4608	126
457.50_3.16	113860	89241	84071	104033	91144	95759	79042	94255	73540	96879	87585	75369	93267	85455	1029	277
463.29_0.55	24779	37992	9575	5316	7696	25821	22355	19092	26141	38304	22260	5395	7941	3759	10175	266
465.31_2.81	1746	21044	1864	32924	14080	9521	11522	25305	19174	25264	11772	7719	2326	4214	4621	28100
471.20_0.54	24942	34525	20883	17269	13852	24664	25242	17946	19740	36613	31329	12258	13966	7787	18400	272
473.19_0.54	17411	24095	14894	11989	12608	16293	17372	14925	13348	25920	22016	9159	10271	7056	14183	2519
475.21_0.54	4442	6218	3813	3073	3729	4317	4558	4538	3704	6516	5925	3132	2701	1677	8249	415
481.22_0.55	4062	4698	6282	1871	5782	3966	4321	3384	2665	4617	5234	757	4376	1467	1850	273
485.13_0.72	3330	155	1106	6631	3153	168	304	262	202	126	548	14606	2637	4368	5816	3676
491.36_4.62	1477	22413	1350	3059	20566	8041	9596	4071	6143	23520	8827	16664	1501	16195	12746	7808
495.24_0.54	7653	11249	7211	2428	5392	7296	7260	6053	5475	12019	9793	1579	4719	1411	2364	369
505.38_4.61	1016	13186	1298	9034	10600	15094	11778	22092	15524	17410	9091	7979	1334	7458	2997	2631
505.38_10.24	1355	1475	1419	1481	12808	816	1418	17214	2524	1856	10819	1504	1575	8984	11921	28135
507.17_0.54	11953	11091	7018	5992	8350	8209	8343	7996	7074	11926	11325	6233	4710	3608	14820	584
509.17_0.54	13779	12360	7932	7208	8409	8551	8713	9236	7461	12237	12526	6415	5158	3801	14547	505
515.36_0.65	622	411	4007	3159	2613	1701	2219	4636	5049	7396	2497	258	4224	3065	7487	70
536.51_5.66	574	2170	508	3901	4634	1999	1743	3437	3263	3131	5659	2777	729	3863	1997	1596
563.36_4.34	809	4815	786	5916	800	2617	4022	1270	2474	4127	1939	10254	1035	1631	2768	567
573.38_4.33	1482	10462	1379	24266	2185	6181	8694	3708	5685	10917	3686	23561	2153	3240	5308	748
574.48_5.66	3130	7714	2425	10404	15980	7807	6562	9715	12206	11441	19029	12078	4177	15436	7408	2605
582.51_5.66	929	5188	710	11009	12771	5394	4162	10580	8236	9142	16139	6244	1447	9845	4079	5168
587.40_4.33	1587	6904	1052	14286	1329	3746	5743	2259	3248	7030	2582	15158	1242	2538	3294	642
599.50_5.66	3001	4494	1909	6038	9836	4381	4181	4721	6705	6185	9836	8846	3466	11069	6988	1824
641.57_3.22	5700	4102	3687	106708	4052	132913	3010	4340	3859	47612	7791	5585	4110	30081	4243	2827
659.54_8.23	2241	2945	2503	88462	2301	91925	2473	2981	2780	74803	3211	2538	2599	44264	2759	2264
683.58_8.22	3564	3333	3156	239159	3042	260155	3264	3269	3097	120814	3821	2081	3218	48087	3062	2670
692.62_7.70	533	1992	330	4128	2731	2314	1479	5465	2555	2591	3900	2554	821	4090	2145	9521
697.36_0.72	7399	6084	5898	8888	7634	5542	3012	2118	4862	2632	7188	20332	9338	4578	5516	1450
743.46_0.56	2111	11290	1609	1488	1717	9771	4879	5469	8502	9905	3481	1374	1375	556	1524	176
775.55_4.84	2106	200698	435	460900	147372	170473	92417	407401	230068	319981	129598	17715	1349	21586	18356	1532
779.44_0.57	5756	22229	4561	3843	4164	17693	11826	10943	16707	20781	9389	3895	4687	1679	4664	319
781.44_0.55	3160	11920	2555	1767	2820	9730	6034	5984	9455	10994	5431	2017	2114	749	2574	117
794.26_6.09	804	9686	264	13266	2818	21397	6574	171	12223	21332	27887	12159	144	2273	1617	59
796.26_6.09	298	3568	163	4868	1181	7514	2432	122	4404	7486	9656	4249	119	1054	721	78
801.56_4.86	165	3127	138	9714	2904	3828	2337	9889	4423	5641	3094	1330	159	1197	556	390
804.29_6.08	1373	11912	323	21561	4621	23502	7974	284	15355	31053	36661	15152	177	3742	2367	69
815.41_0.58	4931	12041	4392	1724	4353	8768	7050	7937	8475	10824	8072	2559	4162	994	3716	63
818.31_6.08	3852	32359	945	48731	12918	66693	23264	374	41846	73251	94998	43157	582	10559	7095	250
829.52_4.61	644	3230	170	3317	2759	3634	3280	3250	3434	3274	3193	2797	590	2507	2280	106
853.39_0.58	2310	2756	1663	427	2552	2125	2104	3059	2175	2583	3343	600	1847	416	1457	126
874.58_5.46	1875	2488	674	2420	2232	2428	2517	2005	2171	2626	2604	2702	1644	2638	2896	638
918.30_6.61	777	3721	197	5822	1845	6733	3065	103	4416	7382	8784	4553	158	1643	994	0
921.48_4.60	160	3948	92	2491	2798	4173	3423	2873	3911	3208	3823	1794	132	1448	974	148
1027.51_0.77	2563	8475	2282	2429	4052	7920	8330	5927	6134	5570	5661	2497	362	4826	2253	74
1088.59_0.76	1621	5458	2873	2132	2543	4455	5694	6098	5567	5732	2965	2365	1051	3505	2661	111
1124.56_0.76	9452	44655	18748	11034	2857	36860	54021	48483	42030	37072	28142	5580	4348	16384	5265	51
1150.23_6.78	5219	5597	1266	10736	7955	2605	3738	23083	7470	13133	10429	3302	1541	5937	4015	1741
632.43_0.65	218	94	2930	165	2407	136	1961	5247	4894	189	3262	172	3003	96	2727	74
719.49_4.12	1055	27604	228	49633	16143	44730	19523	29026	47338	19750	12962	10149	639	5805	3766	183
761.54_4.87	638	36817	218	107351	25215	46685	23613	161560	42878	68260	39781	9069	455	5244	4483	413
764.55_4.86	2185	29794	629	39500	19784	25004	21227	40408	26207	31774	21972	11602	1407	7970	8657	3418
778.56_5.18_778.56_5.48	4001	35648	2199	74470	26772	47261	27895	69000	35725	43192	29040	12329	4598	16562	14477	2054
786.53_4.71	592	3526	213	5317	3518	3691	3620	6346	4712	5622	4654	1370	512	2537	2073	500
806.59_5.83_806.59_6.16	1648	10563	1052	19797	9171	14345	10627	20727	10623	15360	13672	7411	1572	7012	5146	1726
804.58_5.58	748	6141	323	8549	5266	6812	5514	8546	5694	6294	6331	4075	921	4491	3349	6985
802.56_5.10	277	1777	183	5952	2131	1765	2224	5472	2650	3649	3266	979	257	1865	1864	11197
814.56_4.76	424	2911	169	10735	3964	4082	5940	7659	5427	8930	8728	2191	816	3199	2276	5877
830.59_5.73	483	1737	317	4657	2719	1670	2536	4965	2009	3464	3290	1226	634	2146	2072	10627
846.62_6.23	829	10000	394	12973	7135	8446	7639	14356	7477	10824	10479	5014	1039	6000	3854	13563
744.56_6.39	588	5549	348	8744	4395	5008	3519	9840	5304	6059	4765	2812	885	3592	1893	1595
740.50_4.86	1309	4882	251	5174	4396	4401	4254	5524	4441	5520	4767	3654	814	3309	3073	1141
738.51_4.86	209	2361	267	6256	2103	1815	1592	7429	2213	4383	2769	433	241	687	510	4403
736.51_4.27	439	6774	174	2346	2408	2589	3881	4418	2946	5869	3648	1790	248	764	2481	1080
768.53_5.46	1993	3147	999	3851	2449	3392	3117	4060	3020	3642	3086	2662	1734	2547	2603	646
764.53_5.19	2059	3470	322	6239	3054	5379	3035	9368	2958	3862	3717	2827	722	2496	1733	2814
762.53_4.38	341	5334	140	4570	2515	5138	4576	4269	5663	2901	3546	2182	335	1254	1165	845
794.56_5.60	849	2735	1354	2403	2281	2803	2515	29392	2497	2505	2506	11863	2211	2197	8401	1716
792.56_4.96	1247	3735	219	8517	5312	8270	7081	5249	8271	4360	5445	5392	841	4468	3517	31597
806.59_5.71	956	9524	440	6690	5896	13354	6803	10054	8970	6447	9056	5975	793	4001	2657	585
693.47_4.05	474	6502	216	8403	4452	6690	4827	8669	7524	8359	4708	2198	369	1380	1924	269
721.50_4.54	3613	46395	848	183003	53154	111446	60474	173758	100175	105684	66670	27025	2438	28955	21004	427
749.53_4.73	387	6882	215	16986	20596	11465	16978	19329	10316	11050	27509	10185	942	7138	8852	202
747.52_4.29_747.52_4.60	14555	440435	2802	656627	316749	540954	374518	655816	517785	533195	429642	211029	11171	189813	126670	1039
745.50_4.22_745.50_3.96	2686	30953	525	197198	40414	69240	62979	171759	67626	125392	83399	19430	2134	17316	11722	411
743.49_3.92	294	2461	156	8750	3434	4673	3874	10175	3830	7825	4244	1639	274	1193	886	177
777.57_5.66_777.57_5.30	5069	11637	3975	23822	10262	12026	9591	36997	11548	20984	11292	6710	4371	6576	5222	3526
775.55_5.16	3723	161277	0	324371	123042	195419	151249	374544	219652	291709	199923	71856	6725	62842	47806	1066
773.53_4.30_773.54_4.67	5484	196250	1995	621244	161571	277243	240612	514339	320374	349579	344402	86238	6312	111468	51664	1309
771.52_4.02_771.52_4.28	2456	33713	638	460346	64530	65960	124811	277889	89723	256294	206812	19208	2736	28125	14100	451
769.50_4.16_769.50_3.97	1186	18570	357	61287	20392	39783	21666	103869	26400	46876	23018	12258	1254	6586	7039	414
797.53_4.66	825	10289	226	25187	12448	20547	13231	54875	16304	37088	15000	7080	917	3602	3828	259
795.52_4.21	448	10610	141	42342	9605	18894	15274	55542	13954	26060	19194	7230	591	4143	3909	0
793.50_4.05	588	6140	141	9966	4590	11160	4443	13458	6163	11604	3655	4785	359	1902	2687	222
821.53_4.27_821.53_4.53	612	8755	255	15600	7155	13337	5707	22534	7793	23583	5496	5262	522	2334	2799	452
817.41_0.57	4191	8691	3185	1246	3526	6585	5491	6018	6478	8159	6246	1764	3223	798	3199	88
835.53_4.46	2111	33900	709	68771	29376	37537	19306	63615	31260	28191	25547	16071	1743	29916	10412	6402
833.52_4.09	605	3845	295	18877	6232	6680	4730	15132	5522	7963	6988	2500	536	4109	1971	8925
863.57_5.00	3155	25568	1588	66223	22217	25166	16557	72578	24201	31443	25685	10606	3498	21276	8630	4558
861.55_4.52	1406	26788	890	85310	27311	16031	24906	56714	29784	27622	36901	15970	1599	30549	10459	25303
859.53_4.17	2077	4308	1484	41292	8146	7303	8410	19465	7105	11862	13896	3109	1941	6287	2593	3730
857.52_4.04	274	2692	185	4677	3483	3860	1942	10002	2341	3850	2474	2174	395	1943	1464	7871
885.55_4.53	1105	7588	450	16265	12011	10377	6515	40567	8054	14616	10285	7667	1503	7482	6300	76335
883.53_4.08	361	4412	168	10848	4137	5058	3303	13815	3575	5655	4631	2778	308	2579	1829	2611
881.52_3.93	305	4148	172	7396	3456	5707	2383	9358	3244	5670	2546	2748	289	2344	1825	1398
846.55_4.86	868	3607	187	3849	3320	3194	3251	3518	3417	3583	3189	2721	579	2160	2275	574
410.22_0.66	281	396	5991	1110	6945	365	6537	12785	6965	475	12421	2482	5280	820	2522	294
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
iSTD iSTD Ceramide (d18:1/17:0)	586.5001	6.01
iSTD iSTD Ceramide (d18:1/17:0)	610.5449	6
iSTD iSTD CUDA	339.2664	0.58
iSTD iSTD FA (16:0)-d3	258.256	2.38
iSTD iSTD LPC (17:0)	568.363	1.83
iSTD iSTD LPE (17:1)	464.2797	1.29
iSTD iSTD MAG (17:0/0:0/0:0)	403.3092	3.04
iSTD iSTD PC (12:0/13:0)	694.467	3.52
iSTD iSTD PE (17:0/17:0)	718.5408	6.3
iSTD iSTD PG (17:0/17:0)	749.5378	5.07
iSTD iSTD SM (d18:1/17:0)	775.5871	5.1
Ceramide (d34:1)	572.483	5.66
Ceramide (d34:1)	596.525	5.66
Ceramide (d38:1)	628.544	7.06
Ceramide (d40:1)	656.576	7.73
Ceramide (d42:1)	684.607	8.37
Ceramide (d42:2) A	682.593	7.71
FA (18:2)	279.233	2
FA (20:4)	303.233	1.85
GlcCer(d14:1(4E)/20:0(2OH))	750.53	4.86
PC (32:0)	792.578	5.5
PC (32:1)	790.562	4.96
PC (32:2)	788.544	4.48
PC (33:1)	804.577	5.26
PC (34:0)	820.608	6.15
PC (34:1)	818.593	5.57
PC (34:2)	816.576	5.09
PC (36:2)	844.608	5.73
PC (36:3) B	842.592	5.19
PC (36:4) A	840.576	4.7
PC (36:4) B	840.576	4.99
PC (38:4) A	868.608	5.64
PC (o-32:0)	778.597	5.9
PC (p-32:0) or PC (o-32:1)	776.581	5.8
PE (34:1)	716.523	5.71
PE (36:2)	742.539	5.79
PE (36:3)	740.524	5.3
PE (38:4) B	766.54	5.76
PE (p-36:1) or PE (o-36:2)	728.561	6.7
PE (p-36:4) or PE (o-36:5)	722.513	5.41
PE (p-38:4) or PE (o-38:5)	750.545	6.08
PE (p-38:5) or PE (o-38:6)	748.53	5.46
SM (d34:1)	761.578	4.77
SM (d40:1)	845.676	6.81
SM (d42:1)	873.706	7.47
SM (d42:2) A	871.691	6.78
680.57_7.14	680.574	7.14
127.04_0.65	127.04	0.65
151.04_2.48	151.04	2.48
151.04_0.80	151.04	0.8
151.04_2.29	151.041	2.29
233.17_0.73	233.166	0.73
239.06_4.64	239.061	4.64
257.18_0.65	257.177	0.65
258.25_10.69	258.252	10.69
258.25_10.52	258.252	10.52
258.25_10.94	258.252	10.94
258.25_12.38	258.252	12.38
277.17_1.48	277.167	1.48
279.16_0.71	279.163	0.71
283.26_10.25	283.264	10.25
311.17_0.71	311.17	0.71
311.22_0.65	311.22	0.65
312.29_6.09	312.292	6.09
315.25_0.69	315.254	0.69
325.19_0.76	325.185	0.76
329.23_0.54	329.235	0.54
337.19_1.48	337.186	1.48
339.18_0.64	339.179	0.64
339.20_0.77	339.2	0.77
343.21_0.55	343.213	0.55
347.20_0.64	347.199	0.64
365.25_2.69	365.246	2.69
374.25_0.66	374.246	0.66
375.28_2.69	375.276	2.69
377.27_10.25	377.273	10.25
377.27_10.94	377.274	10.94
389.29_2.69	389.291	2.69
391.29_10.94	391.29	10.94
393.28_3.27	393.279	3.27
395.28_3.28	395.276	3.28
403.31_3.29	403.307	3.29
417.32_3.29	417.323	3.29
435.22_0.54	435.22	0.54
439.25_0.57	439.248	0.57
441.25_0.57	441.245	0.57
449.28_0.56	449.276	0.56
457.21_0.72	457.213	0.72
457.50_3.16	457.498	3.16
463.29_0.55	463.293	0.55
465.31_2.81	465.305	2.81
471.20_0.54	471.196	0.54
473.19_0.54	473.195	0.54
475.21_0.54	475.209	0.54
481.22_0.55	481.223	0.55
485.13_0.72	485.134	0.72
491.36_4.62	491.36	4.62
495.24_0.54	495.24	0.54
505.38_4.61	505.375	4.61
505.38_10.24	505.376	10.24
507.17_0.54	507.172	0.54
509.17_0.54	509.171	0.54
515.36_0.65	515.359	0.65
536.51_5.66	536.505	5.66
563.36_4.34	563.356	4.34
573.38_4.33	573.383	4.33
574.48_5.66	574.481	5.66
582.51_5.66	582.511	5.66
587.40_4.33	587.399	4.33
599.50_5.66	599.501	5.66
641.57_3.22	641.572	3.22
659.54_8.23	659.539	8.23
683.58_8.22	683.584	8.22
692.62_7.70	692.62	7.7
697.36_0.72	697.356	0.72
743.46_0.56	743.459	0.56
775.55_4.84	775.551	4.84
779.44_0.57	779.436	0.57
781.44_0.55	781.44	0.55
794.26_6.09	794.264	6.09
796.26_6.09	796.263	6.09
801.56_4.86	801.563	4.86
804.29_6.08	804.293	6.08
815.41_0.58	815.411	0.58
818.31_6.08	818.309	6.08
829.52_4.61	829.52	4.61
853.39_0.58	853.387	0.58
874.58_5.46	874.58	5.46
918.30_6.61	918.303	6.61
921.48_4.60	921.484	4.6
1027.51_0.77	1027.509	0.77
1088.59_0.76	1088.588	0.76
1124.56_0.76	1124.564	0.76
1150.23_6.78	1150.233	6.78
632.43_0.65	632.427	0.65
719.49_4.12	719.488	4.12
761.54_4.87	761.535	4.87
764.55_4.86	764.545	4.86
778.56_5.18_778.56_5.48	778.561	5.33
786.53_4.71	786.529	4.71
806.59_5.83_806.59_6.16	806.593	5.995
804.58_5.58	804.576	5.58
802.56_5.10	802.56	5.1
814.56_4.76	814.56	4.76
830.59_5.73	830.592	5.73
846.62_6.23	846.623	6.23
744.56_6.39	744.556	6.39
740.50_4.86	740.501	4.86
738.51_4.86	738.508	4.86
736.51_4.27	736.513	4.27
768.53_5.46	768.535	5.46
764.53_5.19	764.531	5.19
762.53_4.38	762.528	4.38
794.56_5.60	794.557	5.6
792.56_4.96	792.564	4.96
806.59_5.71	806.592	5.71
693.47_4.05	693.472	4.05
721.50_4.54	721.504	4.54
749.53_4.73	749.535	4.73
747.52_4.29_747.52_4.60	747.519	4.445
745.50_4.22_745.50_3.96	745.503	4.09
743.49_3.92	743.487	3.92
777.57_5.66_777.57_5.30	777.566	5.48
775.55_5.16	775.554	5.16
773.53_4.30_773.54_4.67	773.535	4.485
771.52_4.02_771.52_4.28	771.518	4.15
769.50_4.16_769.50_3.97	769.503	4.065
797.53_4.66	797.535	4.66
795.52_4.21	795.519	4.21
793.50_4.05	793.502	4.05
821.53_4.27_821.53_4.53	821.533	4.4
817.41_0.57	817.413	0.57
835.53_4.46	835.535	4.46
833.52_4.09	833.519	4.09
863.57_5.00	863.566	5
861.55_4.52	861.551	4.52
859.53_4.17	859.535	4.17
857.52_4.04	857.519	4.04
885.55_4.53	885.55	4.53
883.53_4.08	883.534	4.08
881.52_3.93	881.519	3.93
846.55_4.86	846.547	4.86
410.22_0.66	410.222	0.66
METABOLITES_END
#END