#METABOLOMICS WORKBENCH efahy_20160115_125346 STUDY_ID:ST000320 ANALYSIS_ID:AN000509 PROJECT_ID:PR000259
VERSION             	1
CREATED_ON             	January 15, 2016, 12:53 pm
#PROJECT
PR:PROJECT_TITLE                 	Single treatment gene impact on Arabidopsis metabolites
PR:PROJECT_SUMMARY               	This experiment aims to measure the impact of the genes that have been
PR:PROJECT_SUMMARY               	introduced into WT lines and compare the metabolic profiling of these plants
PR:PROJECT_SUMMARY               	with WT control plants. Compounds of particular intereset for this study include
PR:PROJECT_SUMMARY               	pyruvate, fumarate, malate, glyoxylate, anthocyanin, carotenes, and lipid
PR:PROJECT_SUMMARY               	compounds.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	U24DK097154
#STUDY
ST:STUDY_TITLE                   	Single treatment gene impact on Arabidopsis metabolites
ST:STUDY_SUMMARY                 	This experiment aims to measure the impact of the genes that have been
ST:STUDY_SUMMARY                 	introduced into WT lines and compare the metabolic profiling of these plants
ST:STUDY_SUMMARY                 	with WT control plants. Compounds of particular intereset for this study include
ST:STUDY_SUMMARY                 	pyruvate, fumarate, malate, glyoxylate, anthocyanin, carotenes, and lipid
ST:STUDY_SUMMARY                 	compounds.
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
ST:NUM_GROUPS                    	6
ST:TOTAL_SUBJECTS                	34
ST:STUDY_COMMENTS                	Andrew Burch
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Arabidopsis thaliana
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Seed-Control-A	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	-	Seed-Control-B	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	-	Seed-Control-C	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	-	Seed-Control-D	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	-	Seed-Control-E	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	-	Seed-Control-F	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	-	Seed-111-1A	Treatment:111	
SUBJECT_SAMPLE_FACTORS           	-	Seed-111-1B	Treatment:111	
SUBJECT_SAMPLE_FACTORS           	-	Seed-111-2A	Treatment:111	
SUBJECT_SAMPLE_FACTORS           	-	Seed-111-2B	Treatment:111	
SUBJECT_SAMPLE_FACTORS           	-	Seed-111-3A	Treatment:111	
SUBJECT_SAMPLE_FACTORS           	-	Seed-111-3B	Treatment:111	
SUBJECT_SAMPLE_FACTORS           	-	Seed-133-1A	Treatment:133	
SUBJECT_SAMPLE_FACTORS           	-	Seed-133-1B	Treatment:133	
SUBJECT_SAMPLE_FACTORS           	-	Seed-133-2A	Treatment:133	
SUBJECT_SAMPLE_FACTORS           	-	Seed-133-2B	Treatment:133	
SUBJECT_SAMPLE_FACTORS           	-	Seed-133-3A	Treatment:133	
#COLLECTION
CO:COLLECTION_SUMMARY            	Plants are 30-35d old. They were harvested in liquid N2, grounded to fine
CO:COLLECTION_SUMMARY            	powder, distributed to individual falcon tubes and kept at dry ice before
CO:COLLECTION_SUMMARY            	handing over the sample to core facility.
CO:COLLECTION_PROTOCOL_FILENAME  	StudyDesign-AvinashSrivastava-82514.pdf
CO:SAMPLE_TYPE                   	Seeds
#TREATMENT
TR:TREATMENT_SUMMARY             	Single treatment gene impact on plant metabolites and compared to WT control: 1.
TR:TREATMENT_SUMMARY             	Control (A,B,C,D,E,F total 6 replicates) 2. Sample 1 (A,B,C,D,E,F total 6
TR:TREATMENT_SUMMARY             	replicates) 3. Sample 2. (A,B,C,D,E,F total 6 replicates)
TR:TREATMENT_PROTOCOL_FILENAME   	StudyDesign-AvinashSrivastava-82514.pdf
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Sample_Prep_Avinash_Srivastava_mx_188894.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	UPLC
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Unspecified
CH:COLUMN_NAME                   	Waters Acquity CSH C18 (100 x 2.1mm, 1.7um)
CH:COLUMN_NAME                   	1.7um Pre-Column
CH:FLOW_GRADIENT                 	15% B to 99% B
CH:FLOW_RATE                     	0.6 mL/min
CH:COLUMN_TEMPERATURE            	65 C
CH:METHODS_FILENAME              	Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf
CH:SOLVENT_A                     	60:40 Acetonitrile:Water +10mM Ammonium Formate +10mM Formic Acid
CH:SOLVENT_B                     	9:1 Isopropanol:Acetonitrile +10mM Ammonium Formate +10mM Formic Acid
CH:COLUMN_PRESSURE               	450-850 bar
CH:INTERNAL_STANDARD             	See data dictionary
CH:RETENTION_TIME                	See data dictionary
CH:SAMPLE_INJECTION              	1.67 uL
CH:ANALYTICAL_TIME               	13 min
CH:CAPILLARY_VOLTAGE             	3500
CH:TIME_PROGRAM                  	15 min
CH:WEAK_WASH_SOLVENT_NAME        	Isopropanol
CH:WEAK_WASH_VOLUME              	5 seconds
CH:STRONG_WASH_SOLVENT_NAME      	Isopropanol
CH:TARGET_SAMPLE_TEMPERATURE     	Autosampler temp 4 C
CH:RANDOMIZATION_ORDER           	Excel
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	WCMC Metabolomics Core
AN:DETECTOR_TYPE                 	TOF MCP
AN:SOFTWARE_VERSION              	MassHunter
AN:DATA_FORMAT                   	.d
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6550 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:CAPILLARY_VOLTAGE             	3500
MS:COLLISION_GAS                 	Nitrogen
MS:DRY_GAS_FLOW                  	8 l/min
MS:DRY_GAS_TEMP                  	325
MS:FRAGMENT_VOLTAGE              	120
MS:FRAGMENTATION_METHOD          	Auto MS/MS
MS:ION_SOURCE_TEMPERATURE        	325
MS:ION_SPRAY_VOLTAGE             	1000
MS:IONIZATION                    	Pos
MS:PRECURSOR_TYPE                	Intact Molecule
MS:REAGENT_GAS                   	Nitrogen
MS:SOURCE_TEMPERATURE            	325 C
MS:DESOLVATION_GAS_FLOW          	11 l/min
MS:DESOLVATION_TEMPERATURE       	350 C
MS:NEBULIZER                     	35 psig
MS:OCTPOLE_VOLTAGE               	750
MS:RESOLUTION_SETTING            	Extended Dynamic Range
MS:SCAN_RANGE_MOVERZ             	60-1700 Da
MS:SCANNING_CYCLE                	2 Hz
MS:SCANNING_RANGE                	60-1700 Da
MS:SKIMMER_VOLTAGE               	65
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak height
MS_METABOLITE_DATA_START
Samples	Seed-Control-A	Seed-Control-B	Seed-Control-C	Seed-Control-D	Seed-Control-E	Seed-Control-F	Seed-111-1A	Seed-111-1B	Seed-111-2A	Seed-111-2B	Seed-111-3A	Seed-111-3B	Seed-133-1A	Seed-133-1B	Seed-133-2A	Seed-133-2B	Seed-133-3A
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:111	Treatment:111	Treatment:111	Treatment:111	Treatment:111	Treatment:111	Treatment:133	Treatment:133	Treatment:133	Treatment:133	Treatment:133
GlcCer(d14:1(4E)/20:0(2OH))	2302	2305	2526	3760	2956	2961	2836	4579	4664	5815	5182	6326	5336	4288	3447	2898	4225
PE (34:1)	3297	3097	3824	4465	3961	3497	3272	5448	4970	5616	5484	6165	4949	5196	4072	4891	4876
PE (34:2)	22155	18432	18105	23657	19308	20539	16497	29351	26694	30171	29954	29990	28679	27275	21303	21516	24891
PE (34:3)	6366	5482	6268	7476	5491	6091	5963	9024	8679	9204	9657	9998	6575	6902	5087	6114	5707
PE (36:2)	4084	3131	3135	4147	3381	3268	3191	5737	5056	6026	5909	5837	5159	5503	4027	4149	4451
PE (36:3)	20978	19727	21338	22978	21279	19122	18903	24171	22326	24889	23824	27199	24716	25879	24662	24583	25010
PG (34:2)	11923	7398	7292	14290	9110	9642	4305	14614	15549	16825	16681	16276	16180	15023	9085	11108	14198
1.01_271.23	3358	4142	4897	5111	4201	4721	4951	5978	6499	6901	7028	8481	5985	4816	5736	4861	6079
1.52_337.19	23038	25728	20657	23524	23063	20730	21323	21885	20776	22461	21360	21260	22005	22631	23602	22984	25014
1.52_277.17	36647	39955	37073	38041	38237	35428	34807	35528	37199	37038	36563	37277	38075	38281	40153	38057	43371
1.53_279.17	3443	3730	3164	3640	3617	3414	3602	3349	3967	3298	3398	3347	3487	3815	3807	3465	4383
1.57_277.22	31251	35143	38512	40626	22265	32073	30148	31406	31558	36985	38494	41711	28670	34502	32175	26798	29770
1.79_253.22	3307	3488	4047	3955	2657	3050	3829	5319	3726	4073	3444	4239	3752	3162	3275	3031	3209
2.01_361.24	2696	3567	3401	3969		3233	2279	2419	3035	3177	3040	3151	3316	3391	3205	2833	3369
2.01_279.23	89565	103976	115867	119559	51669	86472	76103	83055	79856	94322	94231	104422	100975	106067	101315	92871	93830
2.42_351.22	2505	2831		2776		2231	2239	2509	2024	2269	2072				2158	2927	2527
2.61_698.30	2933	3310	3521	3895	4486	4612	3522	3428	4257	4174	2699	3722	3357	3207	3219	3085	4128
2.63_363.25		2170		2567			2274	2773	2298	2383	2413	3025	2796	2448	2810	2635	2935
2.84_307.26	3873	4318	3974	4515	2099	3708	4278	4034	3991	4270	4924	5468	4051	5975	4327	4084	3576
3.27_641.55				2128			3529	3267	3343	3129	3482	5516	3535	5174	4295	3477	4057
3.27_309.28	35759	42448	56250	63423	39922	50757	93539	104500	97626	99049	109763	155512	106607	130780	121788	109847	114690
3.46_383.35	4071	6052	6036	6133	5093	6912	5334	5921	6415	6418	6377	8369	5770	5009	5876	4581	5044
3.58_855.50	8657			9176				9520	8406	10569	8848	8888	11106	10914		8875	8146
3.59_808.51	4786			6134				8908	9067	9293	8499	9650	6245	5964
3.67_633.44	6159	7481	7199	7089	6859	6779	6531	6664	5767	6919	5986	6118	6924	7061	7017	5968	6455
3.67_609.39	5997	7264	8351	8640	8570	7856	7095	6897	6441	7549	6371	6374	9235	7558	8422	5332	7879
3.77_311.30	47165	63984	62550	77099	59081	67907	91971	95563	76814	81797	76940	96827	86159	80563	91941	76521	85148
3.79_517.39	2363	2789	3614	4280	4347	4366	6997	7373	7592	8025	6570	6856	7390	6531	6972	4524	6513
3.80_832.56	11642	4528	3565	12726	6094	6496	2449	17403	18719	18965	18854	19522	14708	13434	7628		11859
3.81_337.31	5376	6477	7978	9981	8092	8636	15258	17647	14454	16150	16299	22417	16973	18940	17447	14857	16190
3.82_487.38	3346	4442	5039	5666	5114	5390	7235	9209	11595	13494	10994	13627	5800	6326	6410	3835	4877
3.83_831.50	23963	9307	8187	27563	13690	12015	5099	37456	38426	41627	40357	41727	31149	28423	15032	21380	25812
3.85_707.46	3447	4027	4911	4683	14022	3309	3948	4323	3898	4300	3815	4984	2984	2443	2991		2363
3.85_621.44	7794	8772	9719	9464	9949	9046	9094	7760	8240	8936	8693	9254	9047	8133	9168	7838	8471
3.85_597.39	15594	18561	20734	22557	24098	21036	19842	19850	22917	23957	21364	23245	25055	20673	21370	15918	22466
3.86_857.52	10392			10064	4561			10679	7814	10159	7945	8232	14566	13560	7650	12684	11878
3.92_781.46	3272	3944	4035	4204	5000	5462	4860	4574	4692	4992	5346	5590	4161	3537	3763	2764	3840
3.92_805.51	6520	7884	8688	6568	8250	8495	7774	8881	7590	7791	8546	9169	6909	7022	7267	5777	5467
3.94_743.49	4721			4995				5125	5839	6152	5760	6621
3.97_836.54	9803	4510	4531	10087	5366	5799	3491	12130	11527	13412	14556	12821	8062	8256	4501	5999	6083
3.98_995.59	3957	3819	4490	5285	3808	4841	3583	6526	7370	7026	7265	8261	5059	5151	4499	5165	5339
4.06_611.41	55332	59645	66149	70066	77546	69618	72291	64320	72053	74902	70576	70829	76616	66427	68046	51381	74967
4.06_635.45	20115	23311	24384	23460	24741	22960	22744	23617	21288	26961	24866	25185	25520	24892	23687	20638	21905
4.14_833.52	61170	26991	22201	60096	28685	29002	10354	79430	68264	79372	75360	83658	79622	83385	44106	66988	66142
4.15_709.48	7218	7123	8865	8316	25108	6245	6425	8208	7918	8404	7306	9700	8497	6593	6152		5527
4.19_859.53	7676			7773				7757	6531	8051	7477	7742	11206	10987	6133	8914	9418
4.33_838.56	36111	19920	20080	38824	22438	25969	14649	41749	40997	46146	43996	43404	39638	37158	23666	29069	33638
4.34_663.43	2805	3522	3800	4217	4619	4549	7657	7833	7743	7804	7817	8808	8690	8358	9704	6399	8035
4.37_633.41	2250	2206	2547	2974	3303	3244	4464	4756	6430	6285	6073	8282	3637	2824	2824	2117	2860
4.41_339.33	11797	14118	13443	16709	12383	15201	18131	18058	15661	18401	15776	19822	17796	17026	18472	15939	17629
4.41_736.49	23828	21047	20540	26368	20061	21082	17592	30628	28114	32746	30526	31717	25910	25916	17904	19842	20524
4.43_365.34	2830	4260	4541	5052	2846	3957	5997	6255	6044	6029	5794	7706	7522	7721	7380	6372	6908
4.47_685.48	4855	5083	6406	5930	12195	4702	5893	6360	5497	5580	5784	6593	4796	3891	5401	3709	3860
4.50_835.53	6087			7947				10285	8567	10397	9692	10737	12084	12051	6091	9741	10550
4.52_711.50	3003	3333	3924	3807	11088	3060	3632	3806	3207	3653	3424	4045	3101	2593	3587	2495	2761
4.59_721.50	4711							5919	5779		6217					3802
4.61_415.32	3037	4193	4083	4859	3952	4815	7864	8316	9409	10913	9518	9882	6868	6467	7417	5701	5833
4.63_861.55	6448			6983				7758	8560	9498	8652	9024	10069	9805	5476	6571	8532
4.66_814.56	7678	4332	4832	9431	5287	5869	3851	10956	10420	12080	11664	11966	8748	8425	5408	6785	8199
4.72_604.47	2920	2980	2892	4375	4966	4085	4509	6256	8867	8673	8396	11274	7025	6367	6387	4978	7423
4.79_772.38	4054	4172	3591	3051	2385	2566	2066	3484	2177	2429	2912	3122	2839	3639	3024	4685	2186
4.80_738.51	34834	30840	30753	37040	31191	32332	25080	38634	37085	41526	40083	40075	43509	42311	32959	32790	35611
4.95_699.48	2262	4928	4670	4639	2922	5926	2454		2961		2909	4409
4.95_415.36	3238	4469	4713	4872	3638	4208	4744	4335	3088	3847	4261	4617	3233	3292	3601	2334	2401
4.95_735.45		3504	3258	4044	2470	5009	2157		3244		2554	3147
4.95_790.56									5314	7091	6919	7972	5420	6277		3961
5.08_816.57	22445	11736	11386	15793	5724	9837	4530	25110	13476	19582	20046	22553	18301	28818	14012	27298	12852
5.14_367.36	19800	23284	26559	28360	22567	25076	28107	30998	27389	32949	29795	36329	29400	28649	29380	23133	24030
5.18_842.59	9933	4843	5908	16661	10733	11310	6318	15646	19196	19650	18707	19861	21913	17035	11694	13471	22355
5.22_473.36						2008	3363	4818	3571	4326	3483	3627	4040	4486	4000	3040	3504
5.26_588.48	3523	3780	4157	6283	8452	5155	6112	7355	9239	9959	10077	11590	11017	8748	8803	5867	9642
5.26_590.48			2093	2436	3354	2770	2881	3307	3629	4276	3649	5304	4415	3993	3672	2207	4132
5.29_443.35	6299	7998	8647	8717	8186	9130	18994	18908	21758	22274	20334	24464	12117	12893	12775	11233	9590
5.52_381.37	6233	7602	8706	8577	7908	7490	7060	7739	7401	8297	8278	9164	7303	7744	7607	5940	5529
5.52_673.50	13130	15123	16908	16872	14388	15764	16147	14437	12294	15073	17792	16418	15460	13862	12828	10860	11175
5.59_818.59	8168	3956	4660	10226	5862	6705	3754	14338	12522	13392	14132	15893	13122	13855	8610	12532	13471
5.67_844.61	7034	3760	4771	10054	5625	5947	3650	11503	10452	10888	11776	13092	12276	13479	8517	12590	12613
5.80_870.62	10716	6002	5996	10828	6459	8287	4647	11294	10406	11300	11074	10791	13976	13831	9082	10904	11668
5.90_768.55	4291	3585	3180	4694	3686	3621	3058	5525	4693	5012	4873	5366	5181	5242	4261	4636	4467
5.91_395.39	5935	7522	7951	8495	7276	7728	7996	7522	7963	9536	8505	9695	8106	7252	6789	5516	6617
5.94_501.39	3447	4507	5011	5488	4717	5561	8604	8338	9122	10326	7876	10199	10413	11207	10864	7801	10331
5.96_653.47	3384	3831	3821	5369	4612	4791	4109	3800	3975	3655	4293	4004	5301	4720	4601	3100	5509
5.96_651.48	7745	9094	9498	11558	11472	11270	10433	8254	8473	10534	10147	10130	13338	10629	11580	7249	11721
5.98_675.52	18871	23041	21977	24795	20360	22047	19734	18715	16216	19136	20974	21614	25669	23516	23887	19303	19967
6.00_471.38	10311	14078	15953	16423	15376	17882	25170	29548	37660	41187	34656	48354	23316	24855	26420	19293	21532
6.34_589.43	2241	2616	2672	3357	2850	3138	4746	4323	4777	4735	4778	4675	4889	4303	4672	3314	4115
6.41_559.42	2339	3031	2922	3430	2933	3254	3657	3795	4979	5361	4873	5825	3024	2695	2560	2175	2238
6.45_651.52	5167	6170	6241	7072	6216	5638	6039	5760	5555	6450	6468	6663	6385	6286	6463	5845	5475
6.45_627.48	2360	2671	2710	3505	4068	3317	3198	3084	3192	3502	3916	3384	3683	3058	3593	2235	3511
6.51_653.49	4081	5346	6673	8221	7327	7254	6654	5961	5802	6595	6531	7655	8736	7422	7816	4790	8221
6.51_677.53	9374	11292	13377	14751	11686	12451	12357	11519	10127	11877	12987	14333	14748	14580	14567	12909	12774
6.66_703.55	4118	4881	5186	5651	4051	5076	4971	4762	4573	4145	4977	5119	4189	4019	4060	3424	3373
6.76_714.58			2074	2828	3254	2546	2812	3015	3775	4191	3701	4404	2817	2272	2920	2035	2971
6.77_688.56	2134	2349	2166	3275	3208	2825	3294	3928	4237	4750	4145	4758	3371	2881	2848	2101	2823
6.94_368.25				2159	2285	2358	2182	2075	2026	2288	2282	2064	2117		2114		2421
7.05_679.55	2145	2496	3760	3645	2714	2759	2846	3175	2537	3018	2834	3693	3735	3861	4041		3859
7.06_557.46	2228	2615	3254	3681	4057	3437	4337	4428	5064	6174	5943	6560	6127	5472	5894		5127
7.10_481.33	2528	2668	2758	2956	2885	2813	2819	2544	2553	2740	2790	2837	2979	2627	2630	2330	2672
7.11_691.42	3935	5077	4740	3641	3120	3384	4078	6114	3841	4599	5214	6291	3590	4571	3694		2446
7.11_531.44	5808	6930	7150	8467	8852	8290	8885	9292	9708	12110	12521	12846	7898	8177	6273	5339	7050
7.14_705.56	7472	9295	10371	11245	8612	9944	9672	8814	7593	9003	9744	9450	10942	10633	11080	9082	9463
7.15_681.52	3645	4186	4617	5752	4573	4989	5363	4243	4196	4956	5161	4718	6080	5295	5623		5567
7.16_583.47		2068	2296	2788	2513	2649	3292	3173	3475	4074	4106	4593	6805	5987	6533		6000
7.33_769.47		2997	3521	2568		2254	2468	3633	2649	3379	3100	3867	6283	7599	7113	7415	4497
7.34_609.49	2703	3369	4935	4891	5186	4841	6016	5783	5537	7051	6414	7451	13196	12390	12515	8939	11449
7.45_716.60	7327	8447	8717	10289	12824	10569	11117	12743	15401	16322	14469	18181	10164	8995	9393	6905	9404
7.45_680.62	3896	4417	5125	4966	5335	4787	5221	6388	6790	6931	6846	8165	4077	4535	4691		3704
7.45_840.60	4032	4396	4703	3823	3779	3331	3353	6433	4530	5706	5255	6668	3280	4208	3843	4362	2825
7.45_705.44	3535	4457	4118	3616	2812	3064	3383	5543	3524	4327	4719	5575	3058	4371	2923		2116
7.46_545.46	5108	5735	6295	7579	7621	7030	8426	8782	9082	9672	9587	10692	6363	6485	5749		5248
7.58_895.67	3236	3579	3658	4196	4091	3624	3185	3407	3635	4829	4304	3927	3214	3033	2901		2603
7.58_871.62	3261	3290	3515	4004	4630	3973	3507	3626	4273	4872	4716	4208	3938	3237	2981		3028
7.70_724.64	2489	2984	3332	3544	3963	3806	3852	5328	4997	5188	5501	6847	3799	4113	4023		3857
7.71_700.60	2750	3562	3632	4923	5647	4795	5845	5743	7180	7371	6775	8286	5269	4952	5473		5360
7.71_585.49	35373	50525	55467	59829	58102	55494	70485	72934	80402	93491	88811	98817	113273	110379	110218	70987	92141
7.72_824.61	2125	2278	2574	2316	2197	2254	2442	3424	2671	3182	3067	4319	2134	2669	2559
7.72_621.46	3246	4373	4529	5303	5431	5130	6180	6362	7278	8105	7127	8056	9514	8595	8519	5937	8104
7.73_745.47	17111	24266	23876	17406	15568	15408	19695	28863	20835	25404	26332	31088	29459	42987	33852	40345	21318
7.80_559.47	23848	29381	31900	36527	33583	32597	37291	39142	38681	45028	45807	51528	34292	33991	28384	20758	28218
7.80_595.45	2176	2601	2574	3227	3269	2912	3618	3072	3464	3534	3790	3917	3043	2930	2366		2439
7.80_719.45	13228	16370	16126	12457	10279	11353	12147	17654	11746	15614	17452	19032	11279	16382	12203	15639	9344
7.83_611.50	3888	4957	6052	6710	6996	7038	7867	7779	8255	9372	8641	10383	19047	17725	20183	13669	17704
7.83_771.49	2362	3097	3435	2692	2115	2235	2798	3949	2990	3651	3896	4205	7591	9463	9194	10147	6103
7.99_637.52		2241	3069	3138	3107	2865	3955	3887	3528	3858	4379	4528	9710	9166	9725	6927	7902
8.04_897.68	2211	2236	2537	2470	2711	2738	2535	3139	3717	4004	4065	4821	2800	2952	3015		2795
8.05_599.51	2566	3124	3558	3672	4263	3629	4806	4605	5349	5888	5491	5919	6179	5546	5671	4012	5102
8.06_873.64		2211	2468	2879	3417	2611	3029	3347	4172	4357	4227	5120	3502	2861	3114	15297	2904
8.09_744.63	2523	2746	2782	3378	3890	3533	3568	3677	4947	5411	4331	5548	3217	3395	3390		3559
8.12_733.47	6142	7220	7461	6299	4914	5320	5830	8852	6384	7179	8853	9458	4634	6665	4905	5999	3550
8.13_573.49	11172	13047	14721	16423	15324	14821	16290	17592	17533	20045	21889	23115	13081	12416	10938	8319	10966
8.18_655.53	3017	3414	3774	4408	4259	4584	4842	4501	5103	5479	5003	5435	6882	6073	7035	4711	6206
8.23_981.77	5418	6323	6130	6781	5468	6563	6701	6686	4983	6421	5577	5959	5843	5537	5346		4530
8.25_957.73	4458	5629	5807	6110	6016	6530	6367	5611	5385	6442	5436	5045	5546	4946	4694	2312	4468
8.26_837.62	3797	4244	4881	5438	6084	5240	5309	5323	6537	6979	6512	7814	5828	5571	5177		5627
8.26_859.67	7884	8686	9997	10269	12228	9329	9657	12008	11905	12976	13134	14648	11503	10340	10553	9094	10187
8.27_835.62	7482	8629	9892	10944	12612	10024	10175	10809	13045	13574	13165	14841	11851	11589	11131	8619	11315
8.37_649.50	2350	3558	4144	4378	4470	4074	4945	4960	5125	5802	5395	6555	8425	6843	7911	5320	7162
8.37_773.50	14738	19331	20569	15207	12458	12717	15827	23826	17515	20542	22667	26182	27810	38620	34764	36511	21457
8.37_613.52	28268	39145	42353	44201	44387	42812	53785	57228	58267	67646	63443	70368	93296	86675	94311	58840	78847
8.43_747.49	9388	10548	10686	8299	7609	7629	8762	12037	8360	10476	12778	14089	7546	10562	7785	10334	6458
8.44_587.50	22361	24864	28340	32777	30718	29072	32332	34059	33536	40440	42733	47816	29402	30268	24604	19708	25254
8.45_639.53		2135	2830	2720	2482	2581	3174	3305	3382	3752	3828	3911	8762	8508	9166	6631	8035
8.47_873.68	12082	13074	15462	14623	16497	14437	14013	17063	17683	19343	19490	22921	18035	16940	17276	15297	15995
8.47_849.64	12000	12794	14436	15514	18512	15184	15861	16107	18897	20907	20260	22815	19151	17060	17900	13721	17594
8.48_876.66	2905	3244	3495	3597	4390	3555	4006	4089	4397	4450	4376	4826	4010	3603	3655		3957
8.49_875.67	5739	6032	6399	7111	8351	6554	6856	7316	7700	8734	8542	9051	7746	6910	6551	5241	6846
8.49_899.70	4682	4949	4904	4977	5514	4809	5086	5386	5729	6181	5956	6420	5262	5221	4884		4453
8.63_959.75	5693	7369	7714	7520	8162	7610	7919	7148	7132	7583	6772	6555	8912	8137	8121	5578	7673
8.64_983.79	4506	5238	5645	6004	5085	5611	5626	5594	4763	5115	5157	4762	7031	6489	6301	2141	5418
8.64_961.75	2817	3551	3840	3849	3913	4311	4048	3607	3617	3671	3568	3308	4444	4711	4075	4124	3739
8.66_887.70	4336	4630	4547	5061	5106	4260	4072	4973	4190	4905	5066	4712	4746	4678	4464		4029
8.66_601.52	6517	8053	9212	8908	9103	8370	8835	10347	10479	11355	11791	13557	20061	19932	19556	14467	15402
8.67_627.54	2523	2739	2637	2714	2914	2783	3419	3746	4097	4268	4001	4202	4894	4725	4856		4169
8.68_619.46	5086	5217	5424	4853	5096	5134	5066	5272	4753	4842	4850	5208	4664	4778	4849	2588	4324
8.68_419.32	3805	3834	3928	3584	3144	3616	3406	3681	3595	3539	3787	3647	3417	3695	3393	4672	2759
8.70_933.73	3669	4589	4112	4393	4020	3953	3541	4469	4010	3997	3829	3949	4086	4075	4028	3226	3910
8.82_809.64	3523	5072	5668	5297	5265	5007	5927	5615	5038	6503	6682	6188	4751	4782	4562		3594
8.83_749.62	3810	4185	4862	5141	4857	4763	5545	5530	4800	5802	6013	5772	4443	4612	3952		4159
8.83_785.60	3495	4190	5174	6544	5952	5725	6623	5885	6510	7231	7369	7120	6132	4996	5320		4946
8.93_777.59	14307	13894	13559	14254	12470	14029	3774	14047	12671	14096	13306	13394	12656	13285	13197	13448	12800
8.99_641.55	5823	9415	9036	8854	8282	8827	10286	12721	11204	13757	13778	14228	19092	18867	18741	14149	14341
9.01_615.53	4299	5022	5401	5699	5439	5850	5903	6770	6361	6805	7509	8439	6640	7157	6608	5535	6129
9.01_935.74	3460	3731	3655	3876	3465	4244	3569	3527	3526	3793	3175	3292	4171	3960	4029		3839
9.07_465.33	5203	5852	5901	5200	5269	5542	5828	5474	5140	5370	5278	5343	5101	5342	5173	5366	4943
9.12_759.62	4322	4058	4185	4150	4343	4081	4133	4279	4093	4019	4284	4069	4283	4166	4164	4519	4177
9.12_778.59	8089	8554	8145	8243	7474	8244	7936	7763	8327	8227	8281	8326	8033	7732	8166	4681	7311
9.18_961.76	3535	4767	5173	5452	4900	5917	5717	4738	4561	5064	4624	4286	5082	4622	4666		4378
9.19_985.80	2942	3788	3523	3913	3227	4424	3660	3735	2767	3315	3154	2841	3657	3131	3256		2824
9.30_358.15	12562	6158	12998	5525	5231	12898	5258	12046	5244	11661	5178	12070	4933	5216	11986	12711	4062
9.46_239.06	6582	5417	5675	4734	2797	3573	2436	3663	3034		2016	3957	3169	2962	3941	2437	2521
9.46_911.69	3286	3893	3618	4087	3669	3622	3460	3482	3345	3810	3794	3640	3504	3172	3052		2970
9.47_561.56	6549	7385	8314	7952	7518	9028	9574	10293	9242	10208	9964	10541	8895	9600	9005	7539	7641
9.48_294.18	3941	3896	3790	3655	3746	3653	4089	3566	3826	3862	3564	3747	3712	3549	3646	3870	3705
9.50_434.34	5062	5074	4964	4733	4596	4505	4694	4932	5069	5010	5088	4586	4510	4929	4651	4908	4727
9.52_821.64	5663	7388	7542	6992	5708	7102	6846	7149	6599	6665	7171	6987	5926	7068	5560	5945	5373
9.54_669.58		2017		2004	2024		2361	2929	2776	3254	2759	3577	4481	4459	4869		3868
9.64_989.80	3045	3271	3338	3870	3371	3839	4049	3374	2752	3289	3160	2894	3331	3071	2862		2628
9.75_575.58	6094	7807	7976	8721	7784	8911	9431	10193	9099	10457	9534	10326	9860	9633	9641	7722	7654
9.76_759.62	5418	5306	4656	5523	5151	5375	5476	5327	4935	5181	5022	5358	5478	4778	5196	5046	4555
9.76_821.64	7516	7388	7542	6992	6888	7102	6846	7149	6599	6665	7171	6987	7016	7068	6547	7313	6646
9.84_913.70	3742	3931	4213	4449	3964	3990	3747	3863	3482	3603	3887	3916	4115	3992	4019		3969
9.88_184.04	5780	6996	7410	7279	5853	6615	6564	6635	5410	6755	6146	6088	6848	6357	5526	5469	5300
9.88_352.21	3490	3921	3961	4053	3773	4119	3938	3945	3782	3874	4016	3650	3736	3591	3711	4231	3675
9.95_939.72	5774	6191	6033	6159	6229	6241	6523	6136	5595	6463	5700	5690	5293	4821	4566		4445
10.04_589.59	7811	9857	10481	10767	9708	11875	12689	13344	11038	13595	12040	13614	15083	14439	13820	10529	10603
10.08_778.59	3787	4065	3785	3615	3309	3524	3481	3625	3528	3402	3635	3613	3506	3461	3860	3795	3514
10.10_1001.80	3947	3896	4268	3702	4218	4024	3508	4093	3794	4127	3977	3633	3833	3822	4146	4268	4038
10.11_507.38	7927	12816	8072	11803	7498	7605	7717	12526	6781	11753	8401	7773	11752	11893	12103	12887	6155
10.12_832.66	3917	3987	3831	3730	3585	3788	3551	4172	3665	3686	3770	3765	3879	3757	3935	4164	3430
10.12_849.63	3799	3897	4590	3607	3574	3817	3442	3654	3635	3524	3543	3552	3872	3823	3800	4753	3477
10.12_933.72	4824	4672	4558	4522	4294	4485	4155	4792	4537	4361	4747	4457	4367	4563	4342	4606	4017
10.22_831.66	5360	5487	5388	5083	5399	5195	5178	5293	5769	5349	5010	5329	5132	5260	5031	6223	4757
10.30_892.68	7212	6071	5523	5242	5789	5379	5583	5314	5055	5462	5253	5415	5034	6638	6231	8960	5439
10.30_941.74	6619	6873	7018	7112	7196	6933	7081	6889	6816	7082	6604	7774	6771	6412	6375	5853	6144
10.31_316.10	4825	4581	4891	4733	4325	4243	4836	4587	4518	4607	4183	4225	4070	4721	4442	4186	4273
10.32_419.32	4804	5272	5526	5666	4203	5484	4370	6018	4319	5581	4376	4487	4301	5651	4392	5030	4296
10.36_777.59	5881	6215	5987	5582	6008	5841	5612	5822	5587	5609	5945	5640	5597	5891	5690	6101	5635
10.46_820.64	6703	6009	6390	6118	6568	6180	5806	6572	6205	5759	6221	6369	6238	6313	6751	6341	6347
10.60_943.75	5338	5571	5086	5772	5804	5359	5624	5463	5414	5299	5213	5219	5605	5646	5270		5631
10.61_184.04	13105	13915	14636	13689	12270	13041	12886	14664	11390	12922	13695	12874	13598	13432	12959	12213	11684
10.61_352.21	5086	6167	5686	6290	5706	6057	6496	5366	5682	6517	5860	5876	6059	5370	5920	5228	5264
10.61_245.07	8424	8639	8767	7960	7417	7902	7442	7941	6152	7859	7555	7570	7813	8325	8427	7970	6598
10.62_359.15	3358	3962	3652	3712	3216	3572	3443	3848	3247	3434	3527	3702	3198	4047	3785	3667	3106
10.63_298.13	3322	3624	3986	3710	3417	3421	3355	3486	3162	3428	3355	3387	3137	3579	3327	3406	3381
10.64_246.06	4121	4715	4973	4538	3903	4284	3922	4437	4034	4705	4163	4103	4654	4422	4336	3874	3925
10.64_172.96	2891	3535	3229	3214	3136	2917	3188	3170	2955	3078	2961	2959	2897	3738	3053	2815	3109
10.83_1002.81	3863	3680	3285	3227	3444	3671	3240	3429	3562	3208	3296	3486	3226	3222	3631	6397	3659
10.84_893.68	4239	4192	4216	4112	3925	4348	3917	4202	3781	4139	3857	4239	3797	4091	3822	4660	4500
10.96_933.72	6786	5961	5643	5820	5479	5607	5816	5871	5520	5709	6013	5668	5514	6531	6037	6748	5999
10.97_316.10	4675	4702	4792	4656	4263	4565	5003	4761	4542	4234	4279	4567	4471	4886	4556	5140	4316
10.99_286.11	3871	4012	3951	3788	3408	3994	3580	4033	3345	3509	3713	3608	3539	3869	3611	3671	3376
11.02_971.78	3573	4019	3996	3845	4018	4046	4377	3743	4016	3914	3924	3626	3776	3396	3682		3465
11.21_941.78	4438	4137	4148	4062	4139	4061	4259	4487	4307	4277	4258	3991	4058	4402	4617	4897	4078
11.29_777.59	8662	8101	5680	5291	5230	5565	5161	8414	8075	5369	5338	5575	5600	5535	5565	6101	5443
11.32_245.07	4500	6109	6006	5424	4826	5095	4915	4742	4234	5197	4886	5038	5542	5310	5251	5284	4625
11.32_352.21	4429	4405	4546	4719	4826	4759	4585	4538	4269	4887	4865	5119	5466	4387	4647	4156	4450
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Identifier	m/z	RT	Adduct	Molecular formula	Comments
GlcCer(d14:1(4E)/20:0(2OH))	4.80_750.53	750.5278	4.796	[M+Cl]-	C40H77NO9	Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]-
PE (34:1)	5.73_716.52	716.5221	5.728	[M-H]-	C39H76NO8P
PE (34:2)	5.23_714.51	714.5062	5.23	[M-H]-	C39H74NO8P	GPEtn(16:0/18:2(2E,4E))
PE (34:3)	4.79_712.49	712.4907	4.785	[M-H]-	C39H72NO8P	MSMS matched, pepsearch matched ; isotope distribution off >6%, however peak is low abundance; correlated highly (R^2>0.92) with PE(34:3) found in positive mode. RT virtually the same; InChi keys are based on LIPID MAPS Lipidomics Gateway
PE (36:2)	5.87_742.54	742.5377	5.87	[M-H]-	C41H78NO8P	GPEtn(18:0/18:2(2E,4E))
PE (36:3)	5.31_740.52	740.5222	5.31	[M-H]-	C41H76NO8P	GPEtn(18:1(11E)/18:2(2E,4E))
PG (34:2)	4.26_745.50	745.5009	4.259	[M-H]-	C40H75O10P	MSMS matched, pepsearch matched ; isotope distribution matches; high in Plenish diet which contains oleic acid and is found on the sn-2 position of this PG; InChi keys are based on LIPID MAPS Lipidomics Gateway
1.01_271.23	1.01_271.23	271.2278	1.013
1.52_337.19	1.52_337.19	337.1872	1.524
1.52_277.17	1.52_277.17	277.1663	1.525
1.53_279.17	1.53_279.17	279.1653	1.525
1.57_277.22	1.57_277.22	277.2163	1.568
1.79_253.22	1.79_253.22	253.2173	1.789
2.01_361.24	2.01_361.24	361.2361	2.012
2.01_279.23	2.01_279.23	279.2331	2.014
2.42_351.22	2.42_351.22	351.2209	2.421
2.61_698.30	2.61_698.30	698.3007	2.608
2.63_363.25	2.63_363.25	363.2514	2.627
2.84_307.26	2.84_307.26	307.2643	2.836
3.27_641.55	3.27_641.55	641.5529	3.27
3.27_309.28	3.27_309.28	309.2799	3.272
3.46_383.35	3.46_383.35	383.3525	3.462
3.58_855.50	3.58_855.50	855.5016	3.579
3.59_808.51	3.59_808.51	808.5116	3.59
3.67_633.44	3.67_633.44	633.4358	3.669
3.67_609.39	3.67_609.39	609.3913	3.674
3.77_311.30	3.77_311.30	311.2955	3.766
3.79_517.39	3.79_517.39	517.3886	3.792
3.80_832.56	3.80_832.56	832.5575	3.8
3.81_337.31	3.81_337.31	337.3109	3.814
3.82_487.38	3.82_487.38	487.3785	3.817
3.83_831.50	3.83_831.50	831.5017	3.825
3.85_707.46	3.85_707.46	707.465	3.849
3.85_621.44	3.85_621.44	621.4359	3.853
3.85_597.39	3.85_597.39	597.3915	3.854
3.86_857.52	3.86_857.52	857.5173	3.856
3.92_781.46	3.92_781.46	781.4648	3.919
3.92_805.51	3.92_805.51	805.5092	3.924
3.94_743.49	3.94_743.49	743.4856	3.941
3.97_836.54	3.97_836.54	836.5434	3.97
3.98_995.59	3.98_995.59	995.5937	3.98
4.06_611.41	4.06_611.41	611.4074	4.064
4.06_635.45	4.06_635.45	635.4516	4.065
4.14_833.52	4.14_833.52	833.5173	4.137
4.15_709.48	4.15_709.48	709.4802	4.147
4.19_859.53	4.19_859.53	859.5327	4.191
4.33_838.56	4.33_838.56	838.559	4.331
4.34_663.43	4.34_663.43	663.4252	4.337
4.37_633.41	4.37_633.41	633.4145	4.368
4.41_339.33	4.41_339.33	339.3265	4.41
4.41_736.49	4.41_736.49	736.4911	4.414
4.43_365.34	4.43_365.34	365.342	4.431
4.47_685.48	4.47_685.48	685.48	4.469
4.50_835.53	4.50_835.53	835.5326	4.503
4.52_711.50	4.52_711.50	711.4959	4.52
4.59_721.50	4.59_721.50	721.5011	4.593
4.61_415.32	4.61_415.32	415.321	4.615
4.63_861.55	4.63_861.55	861.5484	4.634
4.66_814.56	4.66_814.56	814.5588	4.658
4.72_604.47	4.72_604.47	604.47	4.721
4.79_772.38	4.79_772.38	772.3762	4.787
4.80_738.51	4.80_738.51	738.5067	4.805
4.95_699.48	4.95_699.48	699.4768	4.946
4.95_415.36	4.95_415.36	415.357	4.946
4.95_735.45	4.95_735.45	735.4539	4.954
4.95_790.56	4.95_790.56	790.5586	4.955
5.08_816.57	5.08_816.57	816.5744	5.075
5.14_367.36	5.14_367.36	367.3573	5.135
5.18_842.59	5.18_842.59	842.5901	5.183
5.22_473.36	5.22_473.36	473.3631	5.223
5.26_588.48	5.26_588.48	588.4755	5.257
5.26_590.48	5.26_590.48	590.4756	5.265
5.29_443.35	5.29_443.35	443.3522	5.294
5.52_381.37	5.52_381.37	381.3733	5.515
5.52_673.50	5.52_673.50	673.5033	5.521
5.59_818.59	5.59_818.59	818.5901	5.593
5.67_844.61	5.67_844.61	844.6055	5.672
5.80_870.62	5.80_870.62	870.6214	5.796
5.90_768.55	5.90_768.55	768.5538	5.899
5.91_395.39	5.91_395.39	395.3889	5.912
5.94_501.39	5.94_501.39	501.3939	5.936
5.96_653.47	5.96_653.47	653.4747	5.961
5.96_651.48	5.96_651.48	651.4754	5.964
5.98_675.52	5.98_675.52	675.5191	5.98
6.00_471.38	6.00_471.38	471.3835	5.995
6.34_589.43	6.34_589.43	589.4253	6.335
6.41_559.42	6.41_559.42	559.4151	6.414
6.45_651.52	6.45_651.52	651.5192	6.452
6.45_627.48	6.45_627.48	627.475	6.452
6.51_653.49	6.51_653.49	653.4918	6.505
6.51_677.53	6.51_677.53	677.5347	6.508
6.66_703.55	6.66_703.55	703.551	6.658
6.76_714.58	6.76_714.58	714.5802	6.758
6.77_688.56	6.77_688.56	688.5637	6.768
6.94_368.25	6.94_368.25	368.2462	6.936
7.05_679.55	7.05_679.55	679.5504	7.05
7.06_557.46	7.06_557.46	557.4565	7.057
7.10_481.33	7.10_481.33	481.3297	7.097
7.11_691.42	7.11_691.42	691.4238	7.11
7.11_531.44	7.11_531.44	531.4408	7.113
7.14_705.56	7.14_705.56	705.5639	7.144
7.15_681.52	7.15_681.52	681.5213	7.15
7.16_583.47	7.16_583.47	583.4718	7.162
7.33_769.47	7.33_769.47	769.4705	7.331
7.34_609.49	7.34_609.49	609.4877	7.337
7.45_716.60	7.45_716.60	716.5951	7.446
7.45_680.62	7.45_680.62	680.6183	7.446
7.45_840.60	7.45_840.60	840.601	7.45
7.45_705.44	7.45_705.44	705.4397	7.455
7.46_545.46	7.46_545.46	545.4566	7.464
7.58_895.67	7.58_895.67	895.6653	7.577
7.58_871.62	7.58_871.62	871.6217	7.58
7.70_724.64	7.70_724.64	724.6443	7.699
7.71_700.60	7.71_700.60	700.5999	7.706
7.71_585.49	7.71_585.49	585.4879	7.709
7.72_824.61	7.72_824.61	824.6079	7.715
7.72_621.46	7.72_621.46	621.4643	7.717
7.73_745.47	7.73_745.47	745.4702	7.734
7.80_559.47	7.80_559.47	559.472	7.797
7.80_595.45	7.80_595.45	595.4488	7.799
7.80_719.45	7.80_719.45	719.4549	7.8
7.83_611.50	7.83_611.50	611.5033	7.829
7.83_771.49	7.83_771.49	771.4858	7.832
7.99_637.52	7.99_637.52	637.519	7.99
8.04_897.68	8.04_897.68	897.6804	8.037
8.05_599.51	8.05_599.51	599.5075	8.054
8.06_873.64	8.06_873.64	873.6398	8.062
8.09_744.63	8.09_744.63	744.6265	8.093
8.12_733.47	8.12_733.47	733.4707	8.122
8.13_573.49	8.13_573.49	573.4879	8.126
8.18_655.53	8.18_655.53	655.5296	8.177
8.23_981.77	8.23_981.77	981.7734	8.226
8.25_957.73	8.25_957.73	957.7308	8.25
8.26_837.62	8.26_837.62	837.6215	8.261
8.26_859.67	8.26_859.67	859.6651	8.264
8.27_835.62	8.27_835.62	835.6209	8.269
8.37_649.50	8.37_649.50	649.4955	8.367
8.37_773.50	8.37_773.50	773.5016	8.368
8.37_613.52	8.37_613.52	613.5192	8.369
8.43_747.49	8.43_747.49	747.4862	8.429
8.44_587.50	8.44_587.50	587.5034	8.444
8.45_639.53	8.45_639.53	639.5346	8.454
8.47_873.68	8.47_873.68	873.6816	8.472
8.47_849.64	8.47_849.64	849.6361	8.474
8.48_876.66	8.48_876.66	876.6608	8.484
8.49_875.67	8.49_875.67	875.6662	8.486
8.49_899.70	8.49_899.70	899.6964	8.487
8.63_959.75	8.63_959.75	959.7461	8.628
8.64_983.79	8.64_983.79	983.7886	8.639
8.64_961.75	8.64_961.75	961.7478	8.641
8.66_887.70	8.66_887.70	887.6963	8.655
8.66_601.52	8.66_601.52	601.5193	8.663
8.67_627.54	8.67_627.54	627.5418	8.672
8.68_619.46	8.68_619.46	619.4604	8.676
8.68_419.32	8.68_419.32	419.319	8.681
8.70_933.73	8.70_933.73	933.7309	8.699
8.82_809.64	8.82_809.64	809.6439	8.825
8.83_749.62	8.83_749.62	749.6222	8.826
8.83_785.60	8.83_785.60	785.5992	8.83
8.93_777.59	8.93_777.59	777.5901	8.931
8.99_641.55	8.99_641.55	641.5501	8.986
9.01_615.53	9.01_615.53	615.5346	9.008
9.01_935.74	9.01_935.74	935.74	9.014
9.07_465.33	9.07_465.33	465.3281	9.073
9.12_759.62	9.12_759.62	759.6167	9.123
9.12_778.59	9.12_778.59	778.5927	9.123
9.18_961.76	9.18_961.76	961.762	9.178
9.19_985.80	9.19_985.80	985.8027	9.19
9.30_358.15	9.30_358.15	358.151	9.298
9.46_239.06	9.46_239.06	239.063	9.455
9.46_911.69	9.46_911.69	911.6884	9.459
9.47_561.56	9.47_561.56	561.5604	9.465
9.48_294.18	9.48_294.18	294.1793	9.477
9.50_434.34	9.50_434.34	434.3377	9.503
9.52_821.64	9.52_821.64	821.639	9.521
9.54_669.58	9.54_669.58	669.5813	9.543
9.64_989.80	9.64_989.80	989.7959	9.639
9.75_575.58	9.75_575.58	575.5762	9.754
9.76_759.62	9.76_759.62	759.6163	9.76
9.76_821.64	9.76_821.64	821.639	9.761
9.84_913.70	9.84_913.70	913.7038	9.84
9.88_184.04	9.88_184.04	184.0437	9.876
9.88_352.21	9.88_352.21	352.2126	9.882
9.95_939.72	9.95_939.72	939.7199	9.947
10.04_589.59	10.04_589.59	589.5918	10.04
10.08_778.59	10.08_778.59	778.5924	10.076
10.10_1001.80	10.10_1001.80	1001.8046	10.096
10.11_507.38	10.11_507.38	507.3755	10.109
10.12_832.66	10.12_832.66	832.6582	10.116
10.12_849.63	10.12_849.63	849.6319	10.12
10.12_933.72	10.12_933.72	933.7231	10.12
10.22_831.66	10.22_831.66	831.6557	10.219
10.30_892.68	10.30_892.68	892.6791	10.297
10.30_941.74	10.30_941.74	941.7418	10.299
10.31_316.10	10.31_316.10	316.1043	10.309
10.32_419.32	10.32_419.32	419.3188	10.321
10.36_777.59	10.36_777.59	777.5901	10.361
10.46_820.64	10.46_820.64	820.6392	10.463
10.60_943.75	10.60_943.75	943.7524	10.604
10.61_184.04	10.61_184.04	184.0438	10.611
10.61_352.21	10.61_352.21	352.2128	10.612
10.61_245.07	10.61_245.07	245.0669	10.613
10.62_359.15	10.62_359.15	359.1529	10.622
10.63_298.13	10.63_298.13	298.1301	10.626
10.64_246.06	10.64_246.06	246.0631	10.636
10.64_172.96	10.64_172.96	172.9581	10.642
10.83_1002.81	10.83_1002.81	1002.8068	10.831
10.84_893.68	10.84_893.68	893.679	10.838
10.96_933.72	10.96_933.72	933.723	10.958
10.97_316.10	10.97_316.10	316.1044	10.971
10.99_286.11	10.99_286.11	286.1119	10.99
11.02_971.78	11.02_971.78	971.7826	11.024
11.21_941.78	11.21_941.78	941.7835	11.211
11.29_777.59	11.29_777.59	777.5901	11.293
11.32_245.07	11.32_245.07	245.0669	11.318
11.32_352.21	11.32_352.21	352.2127	11.319
METABOLITES_END
#END