#METABOLOMICS WORKBENCH michaelsa93__20160122_153631 DATATRACK_ID:675 STUDY_ID:ST000423 ANALYSIS_ID:AN000672 PROJECT_ID:PR000331
VERSION             	1
CREATED_ON             	July 18, 2016, 2:23 pm
#PROJECT
PR:PROJECT_TITLE                 	Differences in mycoplasma growth due to different mediums
PR:PROJECT_SUMMARY               	The object is to learn if there are variations in the lipid profiles of the
PR:PROJECT_SUMMARY               	three genomic variants (relative to one another) and if there are difference the
PR:PROJECT_SUMMARY               	lipid profiles due to growth in medium having different supplements. Mycoplasmas
PR:PROJECT_SUMMARY               	are eubacteria, but have only a single plasma membrane and no cell wall. They
PR:PROJECT_SUMMARY               	acquire FAs and cholesterol and other (perhaps many unknown) lipids from the
PR:PROJECT_SUMMARY               	medium which is complex and contains mammalian serum. Various mycoplasma species
PR:PROJECT_SUMMARY               	have been shown to contain a wide spectrum of bacterial lipids, but the
PR:PROJECT_SUMMARY               	composition is unknown for this mycoplasma species. We are particularly
PR:PROJECT_SUMMARY               	interested in ratios of membrane lipids among our strains, in part to gain clues
PR:PROJECT_SUMMARY               	about differences in metabolic pathways pertinent to membrane biogenesis; and
PR:PROJECT_SUMMARY               	to predict any underlying features that could relate to the extremely different
PR:PROJECT_SUMMARY               	modes of cell propagation observed among these genomic constructs.
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                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	Differences in mycoplasma growth due to different mediums
ST:STUDY_SUMMARY                 	The object is to learn if there are variations in the lipid profiles of the
ST:STUDY_SUMMARY                 	three genomic variants (relative to one another) and if there are difference the
ST:STUDY_SUMMARY                 	lipid profiles due to growth in medium having different supplements. Mycoplasmas
ST:STUDY_SUMMARY                 	are eubacteria, but have only a single plasma membrane and no cell wall. They
ST:STUDY_SUMMARY                 	acquire FAs and cholesterol and other (perhaps many unknown) lipids from the
ST:STUDY_SUMMARY                 	medium which is complex and contains mammalian serum. Various mycoplasma species
ST:STUDY_SUMMARY                 	have been shown to contain a wide spectrum of bacterial lipids, but the
ST:STUDY_SUMMARY                 	composition is unknown for this mycoplasma species. We are particularly
ST:STUDY_SUMMARY                 	interested in ratios of membrane lipids among our strains, in part to gain clues
ST:STUDY_SUMMARY                 	about differences in metabolic pathways pertinent to membrane biogenesis; and
ST:STUDY_SUMMARY                 	to predict any underlying features that could relate to the extremely different
ST:STUDY_SUMMARY                 	modes of cell propagation observed among these genomic constructs.
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                    	4
ST:TOTAL_SUBJECTS                	24
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Resident macrophage 1	Quigley_Inj12_SA001	Treatment:Resident macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Resident macrophage 2	Quigley_Inj03_SA002	Treatment:Resident macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Resident macrophage 3	Quigley_Inj09_SA003	Treatment:Resident macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Resident macrophage 4	Quigley_Inj08_SA004	Treatment:Resident macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Resident macrophage 5	Quigley_Inj11_SA005	Treatment:Resident macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Resident macrophage 6	Quigley_Inj05_SA006	Treatment:Resident macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Bone marrow macrophage 1	Quigley_Inj06_SA007	Treatment:Bone marrow macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Bone marrow macrophage 2	Quigley_Inj07_SA008	Treatment:Bone marrow macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Bone marrow macrophage 3	Quigley_Inj10_SA009	Treatment:Bone marrow macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Bone marrow macrophage 4	Quigley_Inj13_SA010	Treatment:Bone marrow macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Bone marrow macrophage 5	Quigley_Inj14_SA011	Treatment:Bone marrow macrophage	Organ=Cells; Species=Mouse
SUBJECT_SAMPLE_FACTORS           	Bone marrow macrophage 6	Quigley_Inj04_SA012	Treatment:Bone marrow macrophage	Organ=Cells; Species=Mouse
#COLLECTION
CO:COLLECTION_SUMMARY            	"Cells were centrifuged at 500g in PBS, the supernatant aspirated and the cell
CO:COLLECTION_SUMMARY            	pellet snap frozen in liquid nitrogen"
CO:COLLECTION_PROTOCOL_FILENAME  	StudyDesign-LauraQuigley-121214.pdf
CO:SAMPLE_TYPE                   	Cell
#TREATMENT
TR:TREATMENT_SUMMARY             	"Different cell types: 1. Peritoneal macrophages 2. Bone marrow derived
TR:TREATMENT_SUMMARY             	macrophages"
TR:TREATMENT_PROTOCOL_FILENAME   	StudyDesign-LauraQuigley-121214.pdf
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	"1. Add 0.5mL of extraction solvent to tube, gently pipet to remove all cells,
SP:SAMPLEPREP_SUMMARY            	transfer cells to 2mL eppendorf tube. Repeat for a total of 1mL extraction
SP:SAMPLEPREP_SUMMARY            	solvent + cells in 2mL eppendorf tube. 2. Add 2 small stainless steel grinding
SP:SAMPLEPREP_SUMMARY            	beads to eppendorf tube 3. Use the GenoGrinder to grind for 3 minutes at 1,250
SP:SAMPLEPREP_SUMMARY            	rpm. 4. Centrifuge at 14,000xg for 5 minutes. 5. Transfer supernatant to a fresh
SP:SAMPLEPREP_SUMMARY            	2mL eppendorf tube. 6. Add 1mL of extraction solvent to tube containing cell
SP:SAMPLEPREP_SUMMARY            	pellet + beads, and repeat steps 3 and 4. 7. Collect supernatant, and combine
SP:SAMPLEPREP_SUMMARY            	with supernatant collected in step 5. Total volume of extracted sample will be
SP:SAMPLEPREP_SUMMARY            	approximately 2mL. 8. Dry down 50uL of extracted sample in 1.5mL eppendorf tube
SP:SAMPLEPREP_SUMMARY            	for GC-TOF analysis. 9. Store backups in -20 or -80C."
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP_Extraction_of_Yeast_Cells.pdf
#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 Acetate +10mM Acetic Acid
CH:SOLVENT_B                     	9:1 Isopropanol:Acetonitrile +10mM Ammonium Acetate +10mM Acetic Acid
CH:COLUMN_PRESSURE               	450-850 bar
CH:INTERNAL_STANDARD             	See data dictionary
CH:RETENTION_TIME                	See data dictionary
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:DRY_GAS_FLOW                  	13 l/min
MS:DRY_GAS_TEMP                  	200
MS:FRAGMENT_VOLTAGE              	175
MS:FRAGMENTATION_METHOD          	Auto MS/MS
MS:ION_SOURCE_TEMPERATURE        	325
MS:ION_SPRAY_VOLTAGE             	1000
MS:IONIZATION                    	Neg
MS:PRECURSOR_TYPE                	Intact Molecule
MS:REAGENT_GAS                   	Nitrogen
MS:SOURCE_TEMPERATURE            	325
MS:DESOLVATION_GAS_FLOW          	11 l/min
MS:DESOLVATION_TEMPERATURE       	350
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	Quigley_Inj12_SA001	Quigley_Inj03_SA002	Quigley_Inj09_SA003	Quigley_Inj08_SA004	Quigley_Inj11_SA005	Quigley_Inj05_SA006	Quigley_Inj06_SA007	Quigley_Inj07_SA008	Quigley_Inj10_SA009	Quigley_Inj13_SA010	Quigley_Inj14_SA011	Quigley_Inj04_SA012
Factors	Treatment:Resident macrophage	Treatment:Resident macrophage	Treatment:Resident macrophage	Treatment:Resident macrophage	Treatment:Resident macrophage	Treatment:Resident macrophage	Treatment:Bone marrow macrophage	Treatment:Bone marrow macrophage	Treatment:Bone marrow macrophage	Treatment:Bone marrow macrophage	Treatment:Bone marrow macrophage	Treatment:Bone marrow macrophage
Ceramide (d33:1)	5457	4269	5018	5097	5040	4462	8328	8406	10431	10162	9229	8098
Ceramide (d34:0)	7923	9106	8229	7813	8882	8576	11675	13322	12527	11679	11154	11906
Ceramide (d34:1)	328097	338626	299216	300722	284694	274879	474187	503358	486398	484510	452873	470882
Ceramide (d36:1)	13745	11048	12795	13517	12116	10845	36823	42892	40735	40150	36662	36711
Ceramide (d38:1)	4509	4098	4326	4213	4433	3576	8187	9008	10424	9766	9229	8173
Ceramide (d40:1)	19110	16231	17751	17561	17476	15281	134013	145039	137727	147003	123353	126097
Ceramide (d41:1)	8791	7617	8249	8095	8596	6837	32943	38503	38899	38553	37067	29885
Ceramide (d42:1)	58485	49377	53695	49105	54466	47017	312192	334975	338317	336321	334799	291701
Ceramide (d42:2)	179779	152335	156371	151846	161440	145051	321383	343829	335613	328141	317340	300682
CSH_negESI #113	4484	3410	3845	3547	3889	2951	12046	12140	13699	13312	13794	11347
CSH_negESI #628	59193	63045	54429	56548	54284	48903	60705	61079	54224	54705	49417	64789
CSH_negESI #631	75116	71767	58515	59235	68112	68922	153859	154026	134776	145482	131350	142910
CSH_negESI #668	13723	13487	12876	12082	12408	13022	40718	40084	37189	39026	33874	36390
CSH_negESI #713	22860	24618	20267	21727	21755	21602	41259	41717	40034	41656	35361	40142
CSH_negESI #749	24958	17832	18455	20616	22058	19168	34456	36879	32428	39872	29110	33349
CSH_negESI #750	6754	6471	5633	5399	5194	5712	11606	12483	11327	11809	9521	10554
FA (20:1) (eicosenoic acid)	3162	6720	5006	3681	5507	8425	9700	8895	9042	8783	9227	8769
FA (20:4) (arachidonic acid)	13153	15152	15733	15007	16349	16686	214231	230891	188385	234260	190022	290097
FA (22:0) (behenic acid)	7158	9687	5563	5486	10398	14964	22820	21214	22302	18963	20415	18921
FA (22:6) (docosahexaenoic acid)	10691	10457	9240	8644	13018	10678	29272	32080	28744	27583	26042	32262
FA (24:0) (lignoceric acid)	4935	7691	5221	4202	9954	16238	27275	24297	26314	21723	22555	24081
FA (24:1) (nervonic acid)	2950	3606	3410	2789	3114	3388	28426	29752	33513	27113	27697	23647
GlcCer (d40:1)	13201	13226	11822	12017	12446	12733	101100	102459	95636	110348	92860	99070
GlcCer (d41:1)	5682	5060	5365	5283	5323	5026	11083	12257	11447	13127	10399	10724
GlcCer (d42:1)	23233	24077	21377	21735	23038	22308	84265	84608	79008	84873	72052	76757
GlcCer (d42:2)	56776	50210	47074	47057	52126	47515	59856	61487	57844	63591	55420	53669
GlcCer(d14:1(4E)/20:0(2OH))	3067	3008	2508	2786	112153	2730	9769	10183	8490	9515	8224	9390
LPC (16:0)	14211	16793	11473	13158	13412	14596	4920	5166	4481	4579	4848	4862
LPC (18:0)	21135	23570	17702	19131	18913	19092	5802	5973	6090	5600	5772	5478
PC (32:1)	4524	4893	4219	4180	4414	4357	17826	19487	15983	16432	12959	16370
PC (34:0)	17815	18933	16883	17333	17324	16852	49472	49867	45015	48987	42840	47079
PC (34:1)	51059	53198	44649	46308	46760	47162	101851	105048	97034	103580	86525	98299
PC (34:2)	34780	39069	34212	33133	34346	35242	10259	9619	9046	9681	9137	10201
PC (36:1)	17910	19033	17573	17035	18319	17553	26127	26554	24439	26006	22951	24772
PC (36:2)	26296	27362	24383	24484	26439	26912	18155	18690	16253	17970	16350	18024
PC (36:3)	13046	12927	11490	11768	11549	12411	3446	3674	3401	3525	3020	3534
PC (36:4)	68374	72666	65440	62738	61520	62650	64598	68241	60256	66643	54734	62758
PC (38:3)	10522	10871	9555	9855	9400	9249	2577	2579	2300	2423	2447	2411
PC (38:4)	50063	54233	46846	44505	45035	43487	45568	46828	41714	44788	37303	43299
PC (38:5)	12075	14154	11344	12118	10848	11068	22186	23306	19369	21362	18873	21868
PC (38:6)	9461	10565	7841	9060	8735	8784	8050	10318	8281	8658	6631	7727
PC (40:4)	6972	7782	7340	7918	6803	7239	8662	8576	7802	8422	6829	8243
PC (p-34:0) or PC (o-34:1)	13836	14146	11971	13390	12388	12745	25329	24044	22909	24264	21928	23408
PC (p-36:3) or PC (o-36:4)	27501	28713	23188	25104	24747	25447	68013	71546	63836	68388	61043	66278
PC (p-36:4) or PC (o-36:5)	8151	8305	8152	7820	7102	7205	10611	11130	9907	10588	9382	10099
PC (p-38:3) or PC (o-38:4)	4634	4253	3862	4048	4035	4246	20753	22322	19819	21641	18475	20242
PC (p-38:4) or PC (o-38:5)	20442	20223	18100	18032	18088	19020	76887	81898	68364	76481	64590	70461
PE (34:1)	6889	6508	5604	5764	6431	6267	14297	14369	14071	14254	12061	13863
PE (36:2)	18280	18589	17581	16731	18628	17928	8002	7770	7232	7772	6467	7011
PE (36:4)	20657	18598	15861	15179	18490	15694	18763	19684	19503	21477	18763	16743
PE (38:4)	235563	223237	191574	187935	213816	207209	315186	325560	301620	320743	273528	311200
PE (p-34:1) or PE (o-34:2)	6147	6579	5469	5391	5986	5948	37679	37839	35926	36966	32221	34649
PE (p-34:2) or PE (o-34:3)	8972	7596	6294	6033	8013	7299	9533	9800	9081	8939	8942	8892
PE (p-36:1) or PE (o-36:2)	5774	6093	4849	5065	5418	5513	21466	22416	23249	21397	21114	19252
PE (p-36:2) or PE (o-36:3)	5457	5756	5198	5095	5676	5547	9481	10659	10448	10690	9069	8494
PE (p-36:4) or PE (o-36:5)	472890	493909	403890	409747	439276	428330	700562	721295	659050	700121	621607	683655
PE (p-36:5) or PE (o-36:6)	6316	6363	4904	4596	5507	5811	43599	46463	38293	41256	34492	38275
PE (p-38:4) or PE (o-38:5)	343997	342251	299142	290062	288820	288373	423638	452320	421352	432409	384864	408787
PE (p-38:5) or PE (o-38:6)	95827	94018	78015	75698	84913	82424	283213	308147	269129	277265	235412	274555
PE (p-40:4) or PE (o-40:5)	47350	46811	42815	43537	42762	41571	109897	118816	105615	116921	95627	106146
PE (p-40:5) or PE (o-40:6)	20003	19923	18584	17754	18482	17808	85580	88937	81191	88000	74366	80684
PE (p-40:6) or PE (o-40:7)	52804	47123	42013	40595	45301	41140	90370	96315	86553	94500	79345	88244
PE (p-40:7) or PE (o-40:8)	13287	13889	11759	11519	12867	13033	30953	30899	26878	30043	24681	29831
SM (d34:1)	180195	189005	166340	176384	164324	166235	200795	197032	191374	197466	180833	198392
SM (d34:2)	15499	16469	13388	14115	13093	14073	5847	5982	5570	5766	5723	5862
SM (d40:1)	9746	14575	14598	9491	16672	9449	74006	76709	69894	74752	68094	70855
SM (d41:2)	20531	22905	19553	18564	17836	19420	26893	26290	24468	25789	23601	26258
SM (d42:1)	21403	22282	20608	19876	19957	20460	101225	101384	97300	103001	93634	97408
SM (d42:2)	93686	96869	86984	87267	80753	83937	121950	121995	118577	126066	109974	119024
SM (d42:3)	15020	16038	14173	14065	14468	13535	20933	20204	18593	19861	17777	18852
0.49_209.95	12606	5738	8434	54680	33679	35869	22203	4668	2905	9331	36028	9094
0.52_124.01	6648	12627	6993	8546	9589	5883						
0.57_305.02	3260	2442	3621	6250	12483	5081	10669	13493	20459	11047	10243	8113
0.57_223.02	7922	6885	8495	11972	19171	10749	17418	19747	28025	17972	16541	15180
0.60_354.95	20555	24574	29461	36010	126455	44586	86331	147641	228955	119039	74741	65105
0.60_356.94	4408	4764	5829	7441	21739	7985	15713	25527	40431	20681	13700	12019
0.61_555.87	76694	72112	80833	82930	84204	76316	62490	62450	81399	47751	52623	56804
0.61_559.86	14936	14648	16001	17035	15351	16046	13068	12851	16342	9282	10237	11872
0.61_557.87	50685	49690	53019	56235	55730	51421	42483	43784	53459	33434	34214	39176
0.62_247.98	4166	4172	5482	5392	8248	5420	5369	6760	8489	5872	4399	4986
0.62_134.01	10775	10886	12010	10323	11472	10237	8111	9913	10359	8765	6718	8637
0.62_394.89	7947	15243	9193	10108	8842	11120	11534	9959	8801	9296	7777	14131
0.62_165.98	634023	674670	711341	608524	719947	608884	508454	552720	540570	505716	424401	525474
0.63_167.98	53641	58183	60538	49015	59203	50708	42131	46175	45856	43862	35586	41191
0.64_150.00	9445	12295	10796	6888	8161	10405	7325	9727	6338	6630	7313	8347
1.14_299.26	95795	105115	83639	53138	85603	77458	73525	86408	57392	50447	69645	65097
1.53_330.26	5958	9732	8613	6527	19123	6564	6750	6293	15113	9564	6592	5669
2.05_279.23	38375	32217	37898	35532	50714	51243	14381	7567	6985	6402	7583	7376
2.11_329.25	5146	6343	5537	5509	6780	6899	47004	48317	42659	48326	43285	57307
2.12_437.29		3547	2617		2636	3230	16927	18187	13298	18115	14379	26071
2.26_336.25	46879	61108	53327	55654	66117	44693	43228	43088	57275	45466	51568	41544
2.27_298.28	10486	18741	16447	15409	21648	11190	12298	12719	18497	13330	14716	10500
2.27_334.25	150995	194518	175959	180758	212685	139032	138263	137215	180025	150822	162731	132689
2.27_344.28	191726	412742	329955	328686	439215	226731	245102	259483	371889	282674	298377	201643
2.27_358.30	576273	1110774	924965	891281	1370274	595651	669470	697504	1153514	790071	834183	555095
2.36_480.31	3534	4501	3497	3343	3547	4061	8328	8842	8551	8549	7437	8174
2.42_557.53	25668	38155	42175	39969	63333	28063	29799	33162	57706	37110	41812	22573
2.42_558.54	8957	13489	14876	14812	23126	10602	10940	12160	19608	13049	15251	8584
2.44_554.51	4472	7581	6901	4862	7622	5021	4917	4799	7872	5274	9456	3537
2.46_255.38	49857	76911	53034			59245	50313	40932	43739	41824	76038	51318
2.64_331.26	7225	9462	9291	7828	9901	9718	98640	102284	87941	104684	91690	115036
2.66_504.20		4810	18235		4666	48185	7489		3019			11557
2.66_339.23	13414	25179	70438	4504	20711	296915	34240	11239	12445	9001	5029	92790
2.68_464.31	4015	4978	3519	3256	3708	4382	12940	14100	13398	11960	10517	12789
2.80_415.31		3982	2809		2426	3613	10508	10406	13414	8838	12383	8237
2.86_465.31	6053	6205	5756	5898	6085	6554	12581	13343	11599	12008	11872	11775
3.06_585.56	11242	10798	14000	12927	13034	10302	11046	11666	13473	11333	12297	10002
3.06_326.31	16676	25694	22274	21161	24811	15765	17231	16193	21410	18898	19507	14840
3.06_386.33	1521668	2583448	2245744	2050399	2613370	1548113	1707988	1680489	2244875	1839359	2000216	1489703
3.06_364.28	87395	122770	117120	107800	135123	80494	89044	87611	116869	97299	107112	76254
3.07_372.31	531094	738052	621997	615868	642991	523298	508382	494640	548858	514054	524776	506912
3.07_362.28	282887	389643	377981	345806	439573	264819	283977	282627	375477	316061	348364	251563
3.20_711.29	10925	18749	11523	12165	13956	11892	8777	8750	9994	8391	10635	9768
3.23_610.58	10165	18306	14954	13112	18292	9426	11398	11458	16706	12896	17216	10263
3.45_865.50	51003	35464	32858	37252	48205	39004	263541	292822	282661	262461	225051	209559
3.50_297.28	4162	4231	3999	4633	4678	10711	6976	5609	6417	5067	7550	5281
3.52_841.50	8470	6889	6689	8331	7130	4493	466341	476525	457865	497025	418856	382984
3.57_485.23	12495	12990	11312	5671	7417	9406	6739	5682	5389	5957	5459	7620
3.57_400.34	4704	9522	11094	8346	10413	8190	13836	14515	18957	13967	16602	11244
3.57_414.36	12449	22321	23153	20652	26723	15918	21798	21239	30924	21429	26446	16670
3.58_390.31	11396	16044	16248	16489	22088	8245	8176	7204	11073	9486	11940	6095
3.58_817.50	11288	28293	9610	11118	9275	8562	166462	212133	214179	224838	195086	138191
3.59_493.26	15481	46773	15026	7894	10622	14931	14884	22226	11164	14612	10656	15144
3.60_844.51	5887	8516	4771	2950	2771	2986	13526	15238	12034	14906	74816	11174
3.60_867.52	19608	27231	12189	12920	12933	10993	247957	272618	246771	260139	217632	201970
3.62_387.25	4510	12024	4095	2306	2782	4144	3552	2744	2842	2251	2964	3235
3.62_483.23	27650	47937	23785	13272	17499	22209	16073	11496	12888	9317	12280	15429
3.62_507.27	114033	366329	106595	55354	72386	111322	79725	65382	64862	45377	60215	79384
3.64_793.50	4086	6461	4294			2648	11421	12303	11276	11018	11184	9123
3.68_843.52	10578	16055	8237	5223	5511	5574	133027	164164	138243	166365	141691	122859
3.69_845.52		2838			2601		19952	19525	19247	18290	17593	16375
3.73_870.53	11085	8058	9677	11470	8858	7549	21634	21564	20340	19733	18175	19351
3.79_869.53	19441	14979	18155	20257	16073	14779	186404	212677	183865	193449	171837	159297
3.79_311.30	99481	138607	73284	69888	91348	155262	68902	52912	59818	44686	74656	68000
3.83_691.53	2505	3303	2650		3972	2768	5626	9375	7813	7288	10885	5814
3.84_819.52	15916	13728	13965	15515	14668	12016	88740	102364	85380	86393	77264	75187
3.89_845.53	3287	2509	2931	3415	2601	2170	139640	166431	134922	158167	123188	127330
3.91_871.55	3254	2564	3481	3885	2807	2502	71258	80122	62276	77190	60187	61401
3.92_795.52							69398	80377	74944	77187	69150	60774
4.03_872.55							35449	40491	30941	39059	31554	30011
4.05_857.53	39904	44071	37269	37672	37412	39093	44758	47376	41428	7949	41511	46044
4.06_833.52	5058	24695	4712	4700	4703	4364	3986	4322	3693	4370	3266	3663
4.07_857.52	39904	44071	37269	37672	37412	39093	44758	47376	41428	45769	41511	46044
4.10_821.53	4163	5557	2307	2477			42625	45770	44358	45243	41010	35155
4.12_883.53	25866	111909	23287	23258	24048	23277	68704	70300	66844	70640	63258	64232
4.16_521.29	22967	77978	21834	12917	17138	22621	35593	31901	27296	19920	25063	34710
4.17_415.28	5162	14914	4360	3298	4464	4288	5880	4809	4852	4049	4663	5984
4.17_513.26	16714	27259	14297	11137	13552	13933	13456	10969	12790	10894	13849	12961
4.17_535.30	89182	614989	80243	48496	63020	91296	91128	72209	72138	52696	69733	81419
4.17_511.26	38048	63206	34155	25108	30635	31998	30777	26921	29508	24508	31980	28701
4.19_873.56		6470					12156	13293	11316	12891	10218	11700
4.25_823.55							20621	22480	21768	22790	19682	16893
4.31_871.54	3083	3418	2774	2857	2912	2927	8920	8976	8480	9232	7995	8126
4.36_869.55	9782	10591	8836	8857	8291	8601	16730	18924	17285	17766	16514	16624
4.49_655.42	5121	3542	4327	3751	4954	4420	9206	8825	10003	9140	8599	8331
4.49_834.53	14658	15156	15350	12856	15179	11590	31607	35245	32932	35027	26521	31080
4.56_885.55	218045	211506	190008	171051	205531	199474	725086	739140	702488	732212	642059	711351
4.58_911.56	6319	6803	5736	5072	6077	6514	18080	20476	18023	19123	15343	17209
4.65_239.06		3369		4247	4346	18241		3363	1976	2268	5055	4365
4.65_810.53	25784	29316	28657	24231	27212	21448	39666	45146	41550	42583	29930	39843
4.66_747.52	18894	17882	15183	14034	15689	14676	65713	83138	66977	72492	50426	60967
4.70_837.55	3954	3923	3864	3338	3639	3060	12510	14285	11637	12651	9930	11969
4.71_626.54	73289	104631	81217	52478	70504	48110	94703	140983	99987	83880	99334	100840
4.71_640.55	79892	106593	84179	54656	72339	46264	87114	144625	94890	76988	96659	89401
4.71_740.51	12084	17405	12897	12944	11074	11570	8906	9946	8092	8025	8361	10452
4.71_616.51	77572	72773	73299	57531	66264	42367	51746	76334	61726	53825	72145	51330
4.71_643.53	11264	10416	10496	8695	10287	6269	7392	10874	9101	8394	10529	7435
4.74_626.52	73289	104631	9474	52478	70504	30591	94703	140983	99987	83880	99334	100840
4.76_749.53	2803	3662	2762	3145	2858	2963	7046	8250	3137	7980	3275	6944
4.81_786.53	14260	16312	15520	14082	16060	12728	8219	9809	8124	7173	5655	8101
4.83_747.56	24309	28896	22533	24124	22452	24067	27732	27171	26272	25847	24416	28659
4.85_871.57	4176	4196	3847	3500	3977	3600	23442	25812	24333	24240	22953	23234
4.89_763.54	19378	21211	18113	19655	11331	18126	62839	69558	59470	68346	56170	55107
4.91_887.57	15947	14535	21934	23122	14413	13983	145440	169102	151072	149557	121261	120952
4.91_659.51	12600	12560	8752	8049	10782	11524	75687	82812	68151	73456	62474	64910
4.93_812.54_4.91_836.54	18417	26064	18300	14667	18506	18055	99259	131252	92859	93332	55573	97996
4.92_762.52	32961	29932	19829	75892	72257	25345	134122	148634	128487	148540	115568	120134
4.94_369.24	21968	20418	20158	20226	22234	19597	21509	20583	22060	22758	23061	23563
4.94_549.37	12462	10560	8171	2617	3472	5543	8738	10749	3714	6539	7733	11100
4.94_913.58	66966	62445	45722	38775	57489	56196	207720	252807	207668	218371	164822	187688
4.94_732.50							26671	28463	22995	26708	21836	24624
4.95_915.60	109529	110470	109110	106126	105151	116542	124011	122870	121959	120661	128920	125331
4.95_1227.75	195786	188199	199009	186531	191993	196112	187312	173379	185377	183558	206856	194424
4.95_1254.77	11260	10741	11294	11367	10740	10874	8149	6732	7468	7416	8287	7278
5.04_826.56	12095	13615	10918	11416	11057	11362	12008	12071	11104	11461	9821	11818
5.04_863.57	3313	3565	2882	2819	3003	3025	8368	8402	7841	7478	6712	7353
5.06_789.53	4995	5160	4266	3889	4636	4402	14052	13797	12314	18040	11336	12754
5.08_758.58	16789	16811	14140	14256	13666	14455	15014	14586	13673	13979	12633	15352
5.10_802.56	6604	7293	5656	6840	6231	6557	2293	2122	2009	2738	2000	2751
5.11_1449.10	6604	4322	5839	5528	6317	4576	8207	10158	9774	10326	9614	6515
5.17_788.54	10620	9244	7918	7694	8060	8618	36999	44638	36908	38811	24687	37145
5.18_313.08		3437		3979	3703	19082		2907	1909	2193	4694	3696
5.21_764.53	9758	8387	7397	7226	7991	7467	28918	27488	27184	28642	26038	25591
5.29_654.57	81227	103447	70740	42532	53533	45711	55787	85961	51474	45256	68893	57634
5.29_668.58	93087	114945	82858	48046	62073	50320	79838	129466	80132	67885	95337	80731
5.30_789.57	3614	4243	3998	3379	4027	3554	17294	20001	17487	18040	12743	17169
5.30_644.54	69833	62516	64396	40875	54900	34757	48765	73148	44143	40255	54821	48419
5.31_671.56	8548	7912	8290	5937	7350	4721	6454	8433	6617	5708	7877	5775
5.32_768.54	10949	16013	12394	9461	10733	9086	7674	9303	8165	6711	7628	8779
5.40_812.58	5588	6588	5089	4933	5335	5564	13901	14248	12526	12969	12691	14126
5.45_1446.03	10015	10435	7960	7378	8834	8068	14410	16662	14449	14548	12173	13413
5.46_838.59	5271	5716	4868	4966	5437	4919	13754	15242	13033	13892	11751	14826
5.47_1472.05	3992	3801	3144	2973	3189	3803	9759	9928	8550	9872	7366	9003
5.55_778.56	13176	15099	13046	13597	12266	13222	21184	21373	18478	20576	17443	21220
5.56_792.57	76175	82910	70838	71064	70481	69172	119007	126460	111223	119161	104497	113384
5.59_760.53	4048	4008	3656	3452	3787	3731	20194	21665	18278	20428	16589	19697
5.61_790.54	91810	88599	69321	66030	75137	75925	187435	190570	177169	192068	167092	177529
5.61_724.53	10988	10501	8454	7747	9732	9419	21464	34432	20542	37765	18508	18767
5.61_804.57	9244	11656	8170	8766	8485	9178	18125	17880	15660	17150	15169	17730
5.71_854.60	9825	11830	8610	9574	9056	9220	9368	9529	8213	9484	8095	8683
5.71_536.50	17901	18470	15630	15182	14705	14343	26951	29104	28656	27266	25893	26709
5.72_582.51	110043	123601	100415	100213	97445	92438	155116	157250	150233	146363	140809	153060
5.73_599.51	7082	7183	6634	7594	6693	5666	7855	7959	8677	8179	7795	7819
5.75_696.49	10656	17767	12387	13270	10259	11240	13679	11849	10745	10115	9233	16049
5.78_554.48	14222	20236	15494	9312	14605	10378	8994	8437	9516	7414	10736	9790
5.79_568.49	21933	29201	23490	12655	22423	16082	16980	17515	17886	14843	20051	16425
5.79_762.55	2388	2545			2389	2316	13232	13832	12005	13106	11132	11895
5.83_793.56	6780	7359	6484	5978	6998	6957	22361	23345	21872	22828	19933	21625
5.97_778.58	8914	9148	8485	9160	8862	8216	29583	31670	29350	30372	29275	28667
6.01_751.55	29766	28350	26222	24795	25904	25950	199669	99224	199462	97621	181416	193377
6.07_792.56	7348	7898	6209	6562	6462	7038	18044	19630	16358	18355	15240	16464
6.08_1302.07	9615	7981	7727	7426	8539	7332	14209	15508	14146	14262	13159	11377
6.12_1502.09	7015	7309	6098	5754	5780	5801	8512	8966	8449	8192	7019	7780
6.14_753.56	8111	7734	6769	6774	6960	6756	10062	10127	10074	10636	8945	9320
6.15_832.55	9536	9222	9089	9103	8347	8268	8037	7779	8444	7782	8142	8251
6.19_768.55	13733	13807	11629	11149	12502	12196	12580	13683	13779	13105	11942	11693
6.22_806.59	4355	5329	3710	3682	3769	3725	10153	10550	9378	10179	9297	10072
6.24_239.06		2868	2275	4267	3248	17569		3974	2112	2528	3958	3360
6.27_764.56	2389	2405	2579	2523	2337	2202	16996	17416	15462	17946	13570	15260
6.27_794.57	52050	51128	46052	44618	47563	47199	143834	152839	129404	148356	113544	123033
6.31_491.36	9023	10146	8801	9373	8448	8446	7942	7415	7601	7501	7286	8176
6.39_724.52	3966	4817	4423	4664	3922	4094	8133	8630	7652	7231	5875	9379
6.44_596.53	106935	137450	119303	93498	86582	71238	122887	127887	118304	102963	169266	106588
6.46_582.51	61532	79846	65432	50913	50336	43460	99237	105436	96136	86602	119489	94634
6.48_572.48	77945	75529	80864	71705	70037	50496	44744	41879	48080	43754	68058	44455
6.54_842.63	5517	4128	4325	4226	5313	4612	8471	9167	7512	9591	7311	7686
6.65_806.63	4382	4822	4097	4203	4532	4657	11046	11598	10837	11313	11055	10766
6.66_811.55	5484	12138	8962	7678	8831	6628	4801	6406	5408	6118	7484	7547
6.70_702.55	2950	3097	2643	2468	2499	2608	9734	9718	9185	9970	8601	10842
6.78_804.59	3061	2743	2893	3064	3123	3001	14082	15101	13725	14386	11765	12970
6.78_574.61	22862	24533	23638	23233	23415	23820	24125	23440	25104	24329	24937	24923
6.81_822.60	3899	4115	3424	3458	3697	3595	13022	14697	12112	12800	10911	11688
6.86_847.65	9599	10312	8841	9219	9095	9723	16300	15659	15437	15486	14666	15291
6.88_529.46	28186	26761	27938	27856	26274	25383	22769	26404	40533	22580	37632	26113
6.88_769.62	3749	2975	3435	3146	3077	2869	10947	13522	11411	13004	9765	10241
6.89_831.66	3216	3039	2738	2505	2601	2673	16773	17288	16377	16340	15458	16171
7.03_846.65	14922	13035	12434	12179	13765	12847	16590	16595	15982	18077	15967	37589
7.07_968.65	8035	10702	6678	8511	7854	9825	12115	11338	9221	10174	6993	12115
7.08_942.63							18311	17457	13127	15645	11094	20375
7.08_854.67	6060	7024	6149	6210	5712	5958	7919	8481	7692	7997	7196	7739
7.09_828.66							14485	14615	12268	14954	11407	13673
7.12_806.61	3948	4119	3657	3709	3710	3712	10534	10963	9395	10434	8552	10905
7.16_610.54	107546	140768	119001	83474	81697	66807	110347	113988	99815	89572	145178	103584
7.17_624.56	237684	293703	262160	185825	183739	145854	185143	191809	174266	141943	284597	173729
7.17_600.51	108431	101404	106607	96858	92252	68552	65510	63930	61639	63456	88651	63029
7.19_527.45	33890	42785	36064	32868	34430	32714	24036	27303	42450	35604	49013	33729
7.20_704.62	14909	15169	13031	12641	13684	13255	23679	25953	23636	24699	21304	22021
7.22_692.42	42875	86175	139680	78109	121948	54541	66838	34120	150561	56155	75477	33904
7.23_804.58	5553	7482	5150	6756	5143	6685	11562	11493	7916	9814	5704	13218
7.43_792.58							15917	16080	13747	12961	10511	16552
7.45_668.58	3070	2672	2949	2847	3003	2388	23404	26256	27552	27083	24410	20415
7.55_849.66	3456	3798	3920	3454	3317	3470	12376	12195	12315	12027	11657	11977
7.55_955.71	3195	3012	2832	3180	2788	2989	10487	11435	10056	11449	10157	10965
7.55_859.69	6444	6786	5960	5808	5625	5955	25385	24803	24146	25109	22080	24258
7.68_730.53	21477	19450	20143	20856	16542	12095	10994	11231	15220	10262	21204	8101
7.73_709.62	10114	7912	8762	9113	9458	7603	10781	10478	11300	11545	11639	9868
7.73_806.60	38144	56304	37436	42989	38060	42475	63331	57489	54168	48983	42962	69033
7.73_692.62	33667	35644	32124	31709	29542	30506	100583	109534	104001	96538	92300	95430
7.74_646.61	4716	4821	4508	4222	4457	3937	11721	12156	12646	11696	11438	10523
7.76_810.68	2420	2648		2362	2589	2155	9041	9151	8487	8883	7855	9164
7.77_666.60	3104	3155	3040	3342	3247	2922	36350	40507	37053	39075	31438	35138
7.77_780.58	3275	4708	3426	3948	3156	3554	18456	18825	15695	16615	12413	22202
7.77_856.69	3205	3539	3326	3244	3208	3623	13838	13754	13295	13640	11718	12770
7.83_638.57	60960	77378	65560	42748	42582	38750	51943	54184	47348	36436	75439	49644
7.83_652.59	130171	157742	139603	92287	92670	78569	93157	98389	87133	69720	150900	87813
7.84_628.54	95239	88292	90725	72224	72921	53623	50535	51649	50780	45794	81485	47815
8.11_794.60	4112	5778	4725	4974	4501	4205	20339	19707	18534	16672	13685	21245
8.42_808.61	17314	25269	18125	18384	18568	16990	82469	72462	65387	66687	55792	87408
8.42_694.64	8991	10277	9139	7959	8967	8490	64827	73010	73057	63970	65205	60767
8.42_686.61	16153	12544	14264	12556	14275	12016	68925	67919	72204	75296	75456	64067
9.00_1451.99	2226	2697	2555		2389		7941	9872	7815	9199	6154	8828
10.87_1053.89		2925	2570				4100		6091	1880	7772	
11.16_941.79	2950	2893	3248	3794	2924	3251	3217	2305	13146	3773	17653	2859
12.16_1280.12	8264	7343	8745	7411	6890	6623	6384	7443	8574	8332	6445	7079
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
Ceramide (d33:1)	5.368	558.4651
Ceramide (d34:0)	6.01	598.5379
Ceramide (d34:1)	5.7195	596.5258_572.4813
Ceramide (d36:1)	6.4005	624.5566_600.5120
Ceramide (d38:1)	7.107	628.5425
Ceramide (d40:1)	7.7885	680.6193_656.5742
Ceramide (d41:1)	8.114	670.5906
Ceramide (d42:1)	8.425	708.6505_684.6062
Ceramide (d42:2)	7.736	682.5915_706.6348
CSH_negESI #113	8.41	711.6304
CSH_negESI #628	5.084	734.5334
CSH_negESI #631	5.258	746.5127
CSH_negESI #668	5.713	736.5282
CSH_negESI #713	6.428	744.5543
CSH_negESI #749	7.208	680.575
CSH_negESI #750	7.19	690.6033
FA (20:1) (eicosenoic acid)	3.297	309.28
FA (20:4) (arachidonic acid)	1.919	303.233
FA (22:0) (behenic acid)	4.452	339.3267
FA (22:6) (docosahexaenoic acid)	1.719	327.233
FA (24:0) (lignoceric acid)	5.184	367.3578
FA (24:1) (nervonic acid)	4.469	365.3423
GlcCer (d40:1)	7.0955	818.6274_842.6720
GlcCer (d41:1)	7.455	832.6429
GlcCer (d42:1)	7.7605	846.6590_870.7033
GlcCer (d42:2)	7.077	844.6475_868.6876
GlcCer(d14:1(4E)/20:0(2OH))	4.941	750.5237
LPC (16:0)	1.568	554.3459
LPC (18:0)	2.322	582.3771
PC (32:1)	4.988	790.556
PC (34:0)	6.219	820.6071
PC (34:1)	5.614	818.591
PC (34:2)	5.132	816.5742
PC (36:1)	6.284	846.6227
PC (36:2)	5.735	844.6057
PC (36:3)	5.297	842.5903
PC (36:4)	5.038	840.575
PC (38:3)	5.961	870.6221
PC (38:4)	5.685	868.607
PC (38:5)	5.081	866.5909
PC (38:6)	4.888	864.575
PC (40:4)	6.153	896.6381
PC (p-34:0) or PC (o-34:1)	6.009	804.6114
PC (p-36:3) or PC (o-36:4)	5.395	826.596
PC (p-36:4) or PC (o-36:5)	5.301	824.5804
PC (p-38:3) or PC (o-38:4)	6.07	854.6273
PC (p-38:4) or PC (o-38:5)	5.461	852.6116
PE (34:1)	5.746	716.523
PE (36:2)	5.885	742.5385
PE (36:4)	5.16	738.5085
PE (38:4)	5.81	766.5393
PE (p-34:1) or PE (o-34:2)	6.087	700.5282
PE (p-34:2) or PE (o-34:3)	5.582	698.5125
PE (p-36:1) or PE (o-36:2)	6.758	728.5594
PE (p-36:2) or PE (o-36:3)	6.21	726.5431
PE (p-36:4) or PE (o-36:5)	5.441	722.5128
PE (p-36:5) or PE (o-36:6)	4.976	720.4971
PE (p-38:4) or PE (o-38:5)	6.118	750.5441
PE (p-38:5) or PE (o-38:6)	5.489	748.5284
PE (p-40:4) or PE (o-40:5)	6.593	778.5755
PE (p-40:5) or PE (o-40:6)	6.143	776.5594
PE (p-40:6) or PE (o-40:7)	5.918	774.5439
PE (p-40:7) or PE (o-40:8)	5.31	772.5281
SM (d34:1)	4.83	761.5808
SM (d34:2)	4.31	759.5649
SM (d40:1)	6.929	845.6699
SM (d41:2)	6.848	857.6746
SM (d42:1)	7.551	873.7059
SM (d42:2)	6.851	871.6905
SM (d42:3)	6.278	869.6744
0.49_209.95	0.487	209.9493
0.52_124.01	0.522	124.0075
0.57_305.02	0.568	305.0234
0.57_223.02	0.571	223.0203
0.60_354.95	0.6	354.9473
0.60_356.94	0.6	356.9439
0.61_555.87	0.61	555.8712
0.61_559.86	0.613	559.8641
0.61_557.87	0.614	557.8674
0.62_247.98	0.618	247.9822
0.62_134.01	0.621	134.0072
0.62_394.89	0.622	394.8869
0.62_165.98	0.623	165.9793
0.63_167.98	0.627	167.9753
0.64_150.00	0.637	150.0019
1.14_299.26	1.144	299.2593
1.53_330.26	1.526	330.2648
2.05_279.23	2.047	279.2331
2.11_329.25	2.108	329.2486
2.12_437.29	2.115	437.2904
2.26_336.25	2.264	336.2495
2.27_298.28	2.266	298.2752
2.27_334.25	2.266	334.2519
2.27_344.28	2.267	344.2806
2.27_358.30	2.269	358.2961
2.36_480.31	2.362	480.3091
2.42_557.53	2.417	557.5336
2.42_558.54	2.419	558.5371
2.44_554.51	2.442	554.5148
2.46_255.38	2.456	255.3796
2.64_331.26	2.636	331.2645
2.66_504.20	2.66	504.2035
2.66_339.23	2.664	339.2329
2.68_464.31	2.678	464.3147
2.80_415.31	2.797	415.3063
2.86_465.31	2.857	465.3054
3.06_585.56	3.059	585.5647
3.06_326.31	3.064	326.3063
3.06_386.33	3.065	386.3273
3.06_364.28	3.065	364.2808
3.07_372.31	3.066	372.3119
3.07_362.28	3.066	362.2831
3.20_711.29	3.204	711.2885
3.23_610.58	3.23	610.5775
3.45_865.50	3.452	865.502
3.50_297.28	3.502	297.2797
3.52_841.50	3.521	841.5023
3.57_485.23	3.569	485.2251
3.57_400.34	3.573	400.3429
3.57_414.36	3.575	414.3585
3.58_390.31	3.577	390.3143
3.58_817.50	3.578	817.5021
3.59_493.26	3.591	493.2563
3.60_844.51	3.596	844.513
3.60_867.52	3.604	867.5171
3.62_387.25	3.623	387.2476
3.62_483.23	3.624	483.2273
3.62_507.27	3.624	507.2718
3.64_793.50	3.636	793.5019
3.68_843.52	3.682	843.5174
3.69_845.52	3.695	845.5247
3.73_870.53	3.728	870.5346
3.79_869.53	3.787	869.5328
3.79_311.30	3.794	311.2956
3.83_691.53	3.831	691.5279
3.84_819.52	3.843	819.5175
3.89_845.53	3.89	845.5329
3.91_871.55	3.909	871.5477
3.92_795.52	3.924	795.5178
4.03_872.55	4.028	872.5522
4.05_857.53	4.054	857.5301
4.06_833.52	4.063	833.5215
4.07_857.52	4.067	857.5182
4.10_821.53	4.098	821.5328
4.12_883.53	4.116	883.5338
4.16_521.29	4.164	521.2874
4.17_415.28	4.167	415.2782
4.17_513.26	4.17	513.2563
4.17_535.30	4.17	535.3031
4.17_511.26	4.171	511.2585
4.19_873.56	4.191	873.5643
4.25_823.55	4.247	823.5485
4.31_871.54	4.31	871.5379
4.36_869.55	4.356	869.5542
4.49_655.42	4.486	655.4206
4.49_834.53	4.493	834.5284
4.56_885.55	4.564	885.5499
4.58_911.56	4.584	911.5648
4.65_239.06	4.65	239.0607
4.65_810.53	4.65	810.529
4.66_747.52	4.659	747.5202
4.70_837.55	4.695	837.5474
4.71_626.54	4.713	626.5362
4.71_640.55	4.713	640.5518
4.71_740.51	4.714	740.5135
4.71_616.51	4.715	616.5073
4.71_643.53	4.715	643.5297
4.74_626.52	4.741	626.5159
4.76_749.53	4.762	749.5293
4.81_786.53	4.812	786.5288
4.83_747.56	4.829	747.5649
4.85_871.57	4.85	871.5693
4.89_763.54	4.894	763.5404
4.91_887.57	4.908	887.5651
4.91_659.51	4.911	659.5128
4.93_812.54_4.91_836.54	4.917	812.5438_836.5445
4.92_762.52	4.921	762.5224
4.94_369.24	4.936	369.2417
4.94_549.37	4.937	549.368
4.94_913.58	4.942	913.5809
4.94_732.50	4.944	732.497
4.95_915.60	4.948	915.5979
4.95_1227.75	4.949	1227.7477
4.95_1254.77	4.95	1254.7663
5.04_826.56	5.036	826.5602
5.04_863.57	5.044	863.5654
5.06_789.53	5.056	789.5296
5.08_758.58	5.077	758.5779
5.10_802.56	5.103	802.5596
5.11_1449.10	5.109	1449.097
5.17_788.54	5.173	788.541
5.18_313.08	5.177	313.0786
5.21_764.53	5.212	764.5253
5.29_654.57	5.289	654.5673
5.29_668.58	5.293	668.5829
5.30_789.57	5.301	789.5694
5.30_644.54	5.304	644.5384
5.31_671.56	5.305	671.5632
5.32_768.54	5.316	768.545
5.40_812.58	5.396	812.5792
5.45_1446.03	5.448	1446.0317
5.46_838.59	5.461	838.5882
5.47_1472.05	5.468	1472.0472
5.55_778.56	5.551	778.5599
5.56_792.57	5.558	792.5712
5.59_760.53	5.589	760.5279
5.61_790.54	5.609	790.5419
5.61_724.53	5.612	724.5263
5.61_804.57	5.615	804.575
5.71_854.60	5.71	854.5986
5.71_536.50	5.713	536.5044
5.72_582.51	5.72	582.51
5.73_599.51	5.727	599.5134
5.75_696.49	5.752	696.4872
5.78_554.48	5.778	554.4783
5.79_568.49	5.786	568.4942
5.79_762.55	5.789	762.5513
5.83_793.56	5.828	793.5592
5.97_778.58	5.969	778.582
6.01_751.55	6.009	751.5472
6.07_792.56	6.067	792.5561
6.08_1302.07	6.084	1302.0706
6.12_1502.09	6.119	1502.094
6.14_753.56	6.144	753.5567
6.15_832.55	6.15	832.5495
6.19_768.55	6.187	768.555
6.22_806.59	6.223	806.592
6.24_239.06	6.243	239.061
6.27_764.56	6.266	764.5598
6.27_794.57	6.274	794.5701
6.31_491.36	6.307	491.3589
6.39_724.52	6.389	724.5184
6.44_596.53	6.439	596.5257
6.46_582.51	6.465	582.51
6.48_572.48	6.477	572.4811
6.54_842.63	6.543	842.6274
6.65_806.63	6.651	806.6258
6.66_811.55	6.66	811.5505
6.70_702.55	6.704	702.5467
6.78_804.59	6.783	804.5942
6.78_574.61	6.783	574.6123
6.81_822.60	6.811	822.6048
6.86_847.65	6.863	847.6544
6.88_529.46	6.881	529.4621
6.88_769.62	6.882	769.622
6.89_831.66	6.885	831.6584
7.03_846.65	7.034	846.6498
7.07_968.65	7.071	968.6492
7.08_942.63	7.079	942.6344
7.08_854.67	7.081	854.6714
7.09_828.66	7.088	828.6565
7.12_806.61	7.12	806.6057
7.16_610.54	7.157	610.5414
7.17_624.56	7.165	624.5571
7.17_600.51	7.17	600.5125
7.19_527.45	7.19	527.4466
7.20_704.62	7.195	704.6191
7.22_692.42	7.225	692.4173
7.23_804.58	7.227	804.581
7.43_792.58	7.426	792.5811
7.45_668.58	7.446	668.5755
7.55_849.66	7.548	849.6612
7.55_955.71	7.551	955.7089
7.55_859.69	7.552	859.6902
7.68_730.53	7.681	730.5268
7.73_709.62	7.728	709.6178
7.73_806.60	7.731	806.5972
7.73_692.62	7.733	692.6194
7.74_646.61	7.743	646.6137
7.76_810.68	7.765	810.6813
7.77_666.60	7.765	666.6035
7.77_780.58	7.77	780.581
7.77_856.69	7.77	856.6876
7.83_638.57	7.827	638.5726
7.83_652.59	7.83	652.5882
7.84_628.54	7.84	628.5438
8.11_794.60	8.114	794.5965
8.42_808.61	8.417	808.6125
8.42_694.64	8.42	694.6351
8.42_686.61	8.425	686.6067
9.00_1451.99	9.002	1451.9937
10.87_1053.89	10.867	1053.8851
11.16_941.79	11.161	941.7874
12.16_1280.12	12.156	1280.1236
METABOLITES_END
#END