#METABOLOMICS WORKBENCH michaelsa93_20160205_9628491_mwtab.txt DATATRACK_ID:503 kenanazam_20160211_114708 STUDY_ID:ST000343 ANALYSIS_ID:AN000556 PROJECT_ID:PR000275
VERSION             	1
CREATED_ON             	February 12, 2016, 11:57 am
#PROJECT
PR:PROJECT_TITLE                 	Modification of metabolites by gut microbiota in response to diet
PR:PROJECT_SUMMARY               	This experiment is looking at effects of diets on rats. Specifically how those
PR:PROJECT_SUMMARY               	diets might alter metabolites that could be modified by gut microbiota and in
PR:PROJECT_SUMMARY               	particular indoles and bile salts.
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
#STUDY
ST:STUDY_TITLE                   	Modification of metabolites by gut microbiota in response to diet
ST:STUDY_SUMMARY                 	This experiment is looking at effects of diets on rats. Specifically how those
ST:STUDY_SUMMARY                 	diets might alter metabolites that could be modified by gut microbiota and in
ST:STUDY_SUMMARY                 	particular indoles and bile salts.
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                	68
#SUBJECT
SU:SUBJECT_TYPE                  	Rat
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	AC 10-37_001	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 11-41_002	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 12-45_003	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 2-5_004	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 3-9_005	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 4-13_006	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 7-25_007	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 8-29_008	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	AC 9-33_009	Treatment:Control Diet	
SUBJECT_SAMPLE_FACTORS           	-	HM 10-38_010	Treatment:Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	HM 11-42_011	Treatment:Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	HM 12-46_012	Treatment:Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	HM 2-6_013	Treatment:Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	HM 7-26_014	Treatment:Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	HM 8-30_015	Treatment:Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	HM 9-34_016	Treatment:Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 10-40_017	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 11-44_018	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 12-48_019	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 1-4_020	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 2-8_021	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 4-16_022	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 7-28_023	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 8-32_024	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WR 9-36_025	Treatment:Whole Grain + Resistant Starch	
SUBJECT_SAMPLE_FACTORS           	-	WW 10-39_026	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 11-43_027	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 12-47_028	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 1-3_029	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 2-7_030	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 4-15_031	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 7-27_032	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 8-31_033	Treatment:Whole Grain	
SUBJECT_SAMPLE_FACTORS           	-	WW 9-35_034	Treatment:Whole Grain	
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood collected by heart puncture, anti coagulant and peptidase inhibitor added
CO:COLLECTION_SUMMARY            	centrifuged and plasma collected and frozen 70C.
CO:COLLECTION_PROTOCOL_FILENAME  	StudyDesign-RoyMartin-41415-1.pdf
CO:SAMPLE_TYPE                   	Serum
#TREATMENT
TR:TREATMENT_SUMMARY             	"4 groups: CON = Control Group: Amioca® Starch (100% amylopectin) No RS RS=Test
TR:TREATMENT_SUMMARY             	Group: Himaize® High Amylose Starch WG=Control Group: Whole Grain Waxy Flour
TR:TREATMENT_SUMMARY             	WG+RS=Test Group: Whole Grain Himaize® Flour (high amylose)"
TR:TREATMENT_PROTOCOL_FILENAME   	StudyDesign-RoyMartin-41415-1.pdf
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	"1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range)
SP:SAMPLEPREP_SUMMARY            	2. Gently rotate or aspirate the blood samples for about 10s to obtain a
SP:SAMPLEPREP_SUMMARY            	homogenised sample. 3. Aliquot 30μl of plasma sample to a 1.0 mL extraction
SP:SAMPLEPREP_SUMMARY            	solution. The extraction solution has to be prechilled using the ThermoElectron
SP:SAMPLEPREP_SUMMARY            	Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s
SP:SAMPLEPREP_SUMMARY            	and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If
SP:SAMPLEPREP_SUMMARY            	you are using more than one sample, keep the rest of the sample on ice (chilled
SP:SAMPLEPREP_SUMMARY            	at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf
SP:SAMPLEPREP_SUMMARY            	using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450μL portions of the
SP:SAMPLEPREP_SUMMARY            	supernatant. One for analysis and one for a backup sample. Store the backup
SP:SAMPLEPREP_SUMMARY            	aliquot in -20°C freezer. 7. Evaporate one 450μL aliquots of the sample in the
SP:SAMPLEPREP_SUMMARY            	Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried
SP:SAMPLEPREP_SUMMARY            	aliquot is then re-suspended with 450 μL 50% acetonitrile (degassed as given
SP:SAMPLEPREP_SUMMARY            	above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf
SP:SAMPLEPREP_SUMMARY            	5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the
SP:SAMPLEPREP_SUMMARY            	supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12.
SP:SAMPLEPREP_SUMMARY            	Submit to derivatization. "
#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: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 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                  	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 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	AC 10-37_001	AC 11-41_002	AC 12-45_003	AC 2-5_004	AC 3-9_005	AC 4-13_006	AC 7-25_007	AC 8-29_008	AC 9-33_009	HM 10-38_010	HM 11-42_011	HM 12-46_012	HM 2-6_013	HM 7-26_014	HM 8-30_015	HM 9-34_016	WR 10-40_017	WR 11-44_018	WR 12-48_019	WR 1-4_020	WR 2-8_021	WR 4-16_022	WR 7-28_023	WR 8-32_024	WR 9-36_025	WW 10-39_026	WW 11-43_027	WW 12-47_028	WW 1-3_029	WW 2-7_030	WW 4-15_031	WW 7-27_032	WW 8-31_033	WW 9-35_034
Factors	Treatment:Control Diet	Treatment:Control Diet	Treatment:Control Diet	Treatment:Control Diet	Treatment:Control Diet	Treatment:Control Diet	Treatment:Control Diet	Treatment:Control Diet	Treatment:Control Diet	Treatment:Resistant Starch	Treatment:Resistant Starch	Treatment:Resistant Starch	Treatment:Resistant Starch	Treatment:Resistant Starch	Treatment:Resistant Starch	Treatment:Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain + Resistant Starch	Treatment:Whole Grain	Treatment:Whole Grain	Treatment:Whole Grain	Treatment:Whole Grain	Treatment:Whole Grain	Treatment:Whole Grain	Treatment:Whole Grain	Treatment:Whole Grain	Treatment:Whole Grain
Ceramide (d34:1) [M+HAc-H]-_Ceramide (d34:1) [M+Cl]-	12943	11878	13901	12029	15296	15042	15695	16944	17808	8671	9282	8352	8637	8737	11089	12883	13340	7612	12135	8131	8275	10326	9404	10992	10572	11556	12140	14133	14667	12541	14191	16565	14459	13309
Ceramide (d40:1) [M+Cl]-	5375	4048	5524	5147	5358	5546	6353	7427	7989	4783	3536	3763	3276	4152	5745	6054	6390	2461	5168	4569	4362	4372	4316	5697	4100	4626	5207	5618	7034	6224	5018	7788	6689	5684
Ceramide (d41:1) [M+Cl]-	3756	3333	4087	3895	3646	4020	4475	5157	4886	4523	3671	4044	3059	4232	6114	4627	5612	2621	4805	4131	4126	3732	4399	5624	3938	3557	4605	4418	5183	4912	3715	6199	5122	4954
Ceramide (d42:1) [M+HAc-H]-_Ceramide (d42:1) [M+Cl]-	37828	29830	39265	38352	37073	35387	45281	49798	45399	32634	27792	26998	24209	33952	43671	37832	46001	20524	39315	31772	32394	30663	41232	40560	30769	33191	36570	38752	46604	47696	34090	51472	46741	40375
Ceramide (d42:2) [M+Cl]- A_Ceramide (d42:2) [M+HAc-H]- A	18211	13690	18234	17243	18750	18926	20499	24726	24718	12522	10607	10012	9573	13004	15465	17285	20667	8020	17132	15201	13389	13414	15325	17402	14079	14729	17569	18937	22942	21578	17119	25436	20041	15315
Ceramide (d43:1) [M+Cl]-	4318	3375	4912	4607	3270	3325	4350	5539	4361	3704	2734	2639	2832	4034	4282	3630	4515	2118	4035	2978	3278	3534	4762	4002	3012	3489	3464	4030	4379	4912	3097	4993	4309	3954
FA (12:0) [M-H]- (lauric acid)	3446			2285		2175		2887	3059			2864	2531		2663		4510		4039	3696	4106	3145		2200		2399		3182	3159	2745	2318	2673	4328	
FA (14:0) [M-H]- (myristic acid)	25631	16081	24168	24162	23164	28871	13534	33608	17330	29881	15120	28883	21885	18488	25150	18406	36193	15309	37577	14845	27267	26827	18472	29255	15563	34565	14850	30099	18667	29562	29953	21644	27903	12837
FA (14:1) [M-H]- (physeteric acid)	2635		3337	2800	2041	4232		4993		3011		3121			2556		3781		3925		2674	2330		3083		4053		3775		3748	3479		2345	
FA (15:0) [M-H]- (pentadecylic acid)	4707	3036	3096	3531	3356	3420	2637	3907	2823	4466	3462	3976	3775	3554	4661	3352	4827	3023	5359	3490	3883	3763	3595	4452	2914	4176	2849	3791	2969	3632	4167	3711	4497	2549
FA (16:0) [M-H]- (palmitic acid)	560556	348002	517001	450420	405275	541112	282433	579544	333469	576887	303144	566289	441977	382755	533000	446511	702557	374802	718174	314970	522784	532521	342788	533174	297759	605807	253604	526389	323067	449963	563801	440023	600977	260536
FA (16:1) [M-H]- (palmitoleic acid)	47693	16701	70511	45868	56672	123148	17583	122794	25779	99868	7281	92166	38947	26079	62528	13614	105797	13316	121619	11208	39461	67462	22657	107558	19148	155224	14739	104775	22608	77250	106772	22519	39177	8386
FA (17:0) [M-H]- (margaric acid)	15432	11561	12053	12056	12594	10881	8417	12784	10175	15632	11442	14663	12384	13492	13983	13935	17160	11402	16943	11994	15523	14463	12262	13073	12344	13355	9900	11459	11619	11004	12379	13731	16589	9150
FA (17:1) [M-H]- (heptadecenoic acid)			2671	2168	2004	3521		3540		5267		3715	2072		3254		3939		4223	2016	2308	2904		3579		4250		3025		2919	3533		3055	
FA (18:0) [M-H]- (stearic acid)	1575128	1107744	1303945	1171563	1175803	1012199	786927	1191111	955896	1297333	1084168	1266524	1151090	1141202	1243426	1500453	1673688	1232641	1672510	1119044	1653993	1395581	1134709	1098376	1060292	1158632	892883	1112780	1022245	1022370	1256170	1449006	1805970	917137
FA (18:1) [M-H]- (oleic acid)	400541	169400	589134	461437	430831	771545	196090	748136	247242	881236	91946	685617	363371	288988	559298	171067	856287	134854	824964	160155	353780	526241	276479	795616	188673	908957	137864	712287	241356	714557	799903	264626	446811	132081
FA (18:2) [M-H]- (linoleic acid)	166199	70390	267040	168255	201651	377644	79545	348265	94464	441584	51401	381669	199303	144549	353191	82551	371714	68841	437587	64762	160581	254579	141533	419288	91265	495376	73075	353733	92664	284177	438052	112217	225915	77334
FA (18:3) [M-H]- (linolenic acid)	6140	2796	6376	6107	5096	9215	3856	9964	3760	8823	2169	7936	5116	4226	8349	3377	10046	2026	10448	2259	5131	6828	4272	9550	3172	11146	3120	9657	3721	8758	9440	4752	5715	2539
FA (20:0) [M-H]- (arachidic acid)	21976	14788	16086	14629	14757	11328	9538	13957	11452	14599	13554	15469	12843	13494	14908	20081	21056	16624	21903	13412	21445	16519	13669	11674	12602	12797	10171	11939	12257	10914	14590	19189	28054	11544
FA (20:1) [M-H]- (eicosenoic acid)	10289	5395	10207	10074	9395	10357	8019	14197	7759	15263	5343	12302	9139	10112	13481	6847	19562	5214	18923	7836	12990	10817	12180	16112	8568	13427	6965	15658	9119	14775	15334	10592	17266	9636
FA (20:2) [M-H]- (eicosadienoic acid)	4000		4795	4473	4339	4495	3477	5860	2847	5824	2245	5399	3534	4389	5986	3129	6974	2235	8786	3335	3889	4103	4662	6083	3261	6473	3100	6108	2794	5465	6250	3830	6309	3870
FA (20:3) [M-H]- (homo-gamma-linolenic acid)	5448	3397	6023	5075	4901	6519	5069	7699	3951	5615	2600	4280	4003	4700	6217	3176	5776	2237	5869	3132	3966	4485	5203	5232	3317	6428	2818	6214	3521	4875	5687	3653	8003	4668
FA (20:4) [M-H]- (arachidonic acid)	178358	101340	127476	96982	168978	106449	173382	193106	112184	184356	128243	147259	74223	137452	215626	158745	180209	64029	219115	137178	94284	75075	223389	173086	146044	176234	128654	176448	80607	146459	194985	140115	199165	106400
FA (22:0) [M-H]- (behenic acid)	6419	4407	4535	4053	4277	3019	2985	4096	3676	4040	3675	3751	3282	4009	4727	5230	5284	4319	5550	3660	5510	3991	4510	3868	3555	3608	3300	4148	3643	2783	3895	5356	6834	3302
FA (22:1) [M-H]- (erucic acid)	2568	2626	2290	3270	3573	2046	2866	3452	3116	3669	3656	3258	2511	3241	3752	3981	3753	2576	4757	3710	2429	2397	4499	3816	2490	2651	2398	3416	2019	2646	3265	3692	5836	2801
FA (22:6) [M-H]- (docosahexaenoic acid)	10711	5858	10194	7790	9638	9853	9219	13277	7301	11063	7077	8299	6592	8299	11230	7680	13664	5610	17244	6917	9385	7659	10332	12622	8782	13643	10494	13155	6589	12852	11244	9964	16787	8546
FA (24:0) [M-H]- (lignoceric acid)	8201	4633	4977	5591	4511	4094	4811	5358	4628	5670	4558	4046	4820	5289	6373	5146	5780	4276	6264	5004	6194	3936	5888	6010	3882	3877	4060	4855	5303	4264	4485	5981	7852	4927
FA (24:1) [M-H]- (nervonic acid)	3983	2952	3775	4177	3519	3838	4441	5851	3298	5251	3117	3586	4184	4624	7015	3979	6146		5714	3774	6997	2940	5961	6165	3053	3375	3809	5223	4272	4028	4030	4909	7333	4909
LPC (16:0) [M+HAc-H]-	126507	140386	119824	150822	119448	101025	130895	130034	129365	113163	128493	105897	100540	140189	141933	132825	121863	90912	132596	110096	107002	98001	147177	116395	115172	103323	131895	126496	127337	132227	99562	137652	131812	113569
LPC (16:1) [M+HAc-H]-	3618	4776	2908	4635	2848	2417	3710	3796	3558	2096				2614	2915	2555	2871		3207	2337	2495		3267	3369	2864	2806	2619	2899	3471	3366	2339	3213	4188	2387
LPC (18:0) [M+HAc-H]- A_	142005	124497	135338	139142	119320	113053	157906	167535	156282	119547	119251	106716	95958	130663	140460	129820	129503	91358	139216	113753	112932	104377	147612	117282	121225	112100	141501	136289	137588	144036	105127	154684	163973	136635
LPC (18:1) [M+HAc-H]-	40639	40661	33853	46349	28219	24087	39081	44084	38867	25686	24304	19724	19903	30323	33150	26924	31684	18993	33462	29472	30159	23645	38771	34911	31808	30245	33755	33073	37071	37271	26743	40773	51391	38293
LPC (18:2) [M+HAc-H]-	24090	27349	22715	30557	21906	18762	26265	29883	23851	22450	21593	18501	19877	24260	31039	19784	25471	17810	28436	26319	23099	19610	33718	28338	24569	24429	24122	25049	27674	29109	19511	29971	43978	30107
PC (32:0) [M+HAc-H]-	7514	7894	7529	9609	10361	8295	7758	8338	7883	7812	7380	6766	8540	8450	8679	8229	7663	6015	8013	9966	7832	7506	8568	8050	7596	7251	7783	7801	10793	9654	10928	8740	8003	7976
PC (34:0) [M+HAc-H]-	5199	5353	5038	5715	6465	5840	5737	5813	6207	4874	4427	5073	4943	4981	5772	5555	5483	4096	5871	6172	5210	4915	5444	5310	5071	4921	5806	5522	6552	6332	5861	6522	6275	5659
PC (34:1) [M+HAc-H]-	26464	29236	26281	27680	25489	25101	25800	29556	28005	23019	24820	22306	22308	25502	26798	25410	26117	20771	26532	22993	25118	21995	27070	23109	24565	23771	24816	25320	27309	26664	23875	26957	25712	23338
PC (34:2) [M+HAc-H]-	28125	34480	30964	32674	31759	29415	30701	35036	31197	34320	33977	33082	30088	32467	38131	30902	33895	34013	37191	32159	32758	30154	42871	34107	32498	31637	33438	34111	33439	35025	28608	34156	37419	32692
PC (34:3) [M+HAc-H]-	3363	4176	3367	4096	3481	2953	3246	4785	3856	2763	2434	2434	2226	3044	3391	2523	3510	2529	3678	3214	3561	2509	5148	3825	3292	3213	3011	3318	4025	3822	3511	3456	4675	3196
PC (34:4) [M+HAc-H]-	4459	4419	4277	5076	4497	4835	4166	5778	5386	2694	2627	2573	2912	3051	4150	3153	3979	2214	3890	2789	3568	3242	4451	3694	3079	3892	3507	4188	4849	5058	4169	3999	5112	4068
PC (36:1) [M+HAc-H]-	15528	15153	16287	15345	13522	14590	16274	18127	18593	12406	10917	9999	11106	12874	14441	13522	14901	10922	14108	13151	13276	12396	15197	14772	14107	14207	14276	14867	15572	16472	14235	16204	16988	15001
PC (36:2) [M+HAc-H]-	24676	27330	26950	27287	24230	23450	27940	30358	27241	27980	26069	23512	25438	28640	31756	26397	30510	24480	31235	28326	27966	24477	34360	29899	27607	26310	25991	26745	27891	30475	24841	30285	38311	30979
PC (36:3) [M+HAc-H]- A	10717	13256	10705	13368	14404	13034	14066	13806	14250	9709	8540	6398	8415	12517	13456	12423	12689	9352	12674	11703	12601	10769	13303	13664	11574	11134	10153	13238	13185	11891	11257	12883	18142	15279
PC (36:4) [M+HAc-H]- A	94939	101044	98227	113009	100979	92593	93198	103811	106085	73995	80613	72428	90539	87694	94998	88429	94465	70018	95869	76633	88949	85208	86449	80733	82981	80469	91043	100176	97859	108478	96758	89741	95366	88528
PC (36:4) [M+HAc-H]- B	2521	3069	2347	3653	2198	2121	2984	3905	2687	3316	3065	2329	2880	4104	5076	2774	3437		2925	3113	3321	2475	5213	4625	2493	3008	2381	2865	3370	3303	2761	3799	6995	4846
PC (36:5) [M+HAc-H]- A	4250	6024	2969	5249	3666	3505	3284	4058	3695	2439	2757		3095	3029	3302	2784	2887	2083	2833	2754	3484	2399	2977	3335	2796	2845	2873	3089	3899	3353	3906	2969	4402	3438
PC (37:4) [M+HAc-H]-	4060	4007	4554	4867	4707	4477	4348	4301	4223	4762	4772	4620	4958	5619	5921	5081	5587	4506	6152	4892	5465	5570	5360	4837	5150	4405	5013	4890	4978	5614	5426	4907	5568	6226
PC (38:3) [M+HAc-H]-	4243	4744	4663	4029	3925	4104	4604	5268	5078	3136	3248	3164	3115	3348	3952	3377	3526	3126	4237	3590	3564	3622	5076	4303	3700	4229	4151	3888	4785	5096	3788	4139	5835	4706
PC (38:4) [M+HAc-H]- A	114839	94764	123343	120348	115706	108688	129100	137607	143604	81587	76992	76331	86699	86254	102886	96604	109064	72556	115463	91918	96136	100241	102545	94429	94130	99371	108022	118961	113627	143626	103704	123056	134343	108841
PC (38:5) [M+HAc-H]- A	25036	30546	25204	32462	22671	20976	23180	27171	28468	13944	12323	10042	14894	16990	17424	16678	24559	13879	23195	19562	22378	20062	20302	21836	20408	22688	22410	23881	26217	29694	27126	24806	36513	32133
PC (38:6) [M+HAc-H]-	13408	14980	13834	15023	17594	15558	13933	15446	15057	12460	14204	12581	14112	14015	14691	15232	14186	11206	15917	12197	13986	13950	14152	13810	12731	13909	15604	16339	15580	18309	15191	15668	14315	12969
PC (40:4) [M+HAc-H]-	5190	5399	5447	5263	3808	4264	5695	5555	5761	5428	5474	4812	4339	4997	5322	4981	3954	2842	3242	3508	3619	3102	3558	4115	3456	3483	3729	4034	3728	4129	4046	4086	3935	3646
PC (40:5) [M+HAc-H]- A	10268	10123	9899	10325	8176	9409	11883	11139	11891	9735	9179	7982	7217	8657	10080	8350	7281	4237	4023	5672	5579	5776	5115	6995	6580	5776	7301	8338	7505	7966	8561	8827	6154	5240
PC (40:6) [M+HAc-H]- B	14257	14242	15554	13009	15776	15368	15179	15698	15769	12126	12343	12055	11828	12963	12850	13711	15156	12526	16429	12980	13807	13330	13651	14665	13838	14490	15590	15464	14588	17505	13795	15859	16297	14039
PC (p-36:3) or PC (o-36:4) [M+HAc-H]-	5060	4642	4763	4771	4258	4602	5171	5399	5955	4358	4611	3698	4284	4579	5017	5251	4839	3431	4677	4444	3834	4218	4229	3970	3978	4400	4551	5109	5188	4899	4725	6133	4646	4041
PC (p-38:4) or PC (o-38:5) [M+HAc-H]- A	4214	4689	4342	4377	3646	4210	4490	4558	4695	3733	3108	2939	3505	3768	4442	3838	4036	2992	3944	3562	3266	3634	3275	3590	3824	3654	4047	4189	4143	3779	4082	4762	3713	3691
PE (38:4) [M-H]- B	4994	4347	5069	4326	4742	3702	4521	4775	3587		2113	2322	2527	2408	2932	3020	4782	2170	4212	3354	4349	3458	5036	3996	2819	3160	3726	4432	4476	6755	4934	3870	5595	3514
PE (38:6) [M-H]-	2389		2681	2667	2881	2283	2034	2323	2518								2225											2767	2298	4554	2784		2541	
SM (d32:1) [M+HAc-H]-						2125	2248	2401	2457																				2066	2046				
SM (d34:1) [M+HAc-H]-	53284	50993	55499	50647	54015	56341	55996	57884	61713	43597	49189	44902	45705	46830	50481	53120	47225	36504	47953	38256	41258	45107	44846	41493	43346	46239	53676	56089	50719	50833	46577	52797	46669	44953
SM (d34:2) [M+HAc-H]-	6215	5591	6328	5962	5957	6490	6699	6835	7704	5172	5950	5016	5293	5230	6548	5797	5486	4212	6652	4536	4962	5222	5787	4591	5032	5590	5982	7028	6460	6669	5599	5488	5535	5259
SM (d36:1) [M+HAc-H]-	3243	2830	2662	2142	2534	2854	3279	3150	3663	2458	2775	2751	2336	2756	2568	2711	2804	2302	2555	2275	2336	2619	2417	2427	2605	2531	3350	2932	2718	2786	2258	2518	2008	2338
SM (d40:1) [M+HAc-H]-	9625	9269	9588	8996	9073	10445	9363	10170	10141	8859	9293	8780	8567	9593	10586	9342	8960	7540	9689	7873	7998	7827	8777	8979	8605	8577	9542	10198	9596	9437	8839	9158	8816	8096
SM (d40:2) [M+HAc-H]- A	3987	3894	4027	3720	3647	3541	3964	4683	5334	3328	3205	3060	3267	3820	3824	3579	4315	3056	4161	3280	3243	3420	3610	3538	4062	3911	4373	4239	4522	4130	3350	4029	3831	3369
SM (d42:1) [M+HAc-H]-	21606	20348	23891	22965	21174	23685	23470	26584	26259	23506	23050	21650	21578	24553	28377	22462	24316	17594	24826	21047	20176	21521	26509	22397	21872	21214	24350	26678	23874	28498	22234	22020	22098	23121
SM (d42:2) [M+HAc-H]- A	24464	24727	24783	25373	24195	25367	26257	26961	29131	20116	20822	18946	19313	21823	23309	22796	24087	16803	23834	21436	20178	20933	23397	21605	22091	22808	25568	27124	25745	24901	21910	24188	22232	20281
SM (d42:3) [M+HAc-H]-	5150	6556	4890	5201	5117	5521	5183	5426	5770	4726	5801	4750	4895	5394	5624	5109	5131	4430	5660	5107	4559	4615	4944	4644	5445	4854	5052	5815	5316	5316	5039	4724	4443	4619
8.44_711.62	11512	7787	12790	12129	12841	12043	15126	16243	15187	11347	9073	9098	7381	11068	13465	12413	15150	7099	13379	10505	11236	10635	13499	13329	9711	11280	12011	13976	14889	16269	10658	17561	14520	12471
4.90_325.18	5266	4419	5002	5062	5011	4930	4949	5367	5446	4455	4968	4392	4645	4794	4709	4727	4634	4087	4986	4401	4637	4601	4444	4555	4447	4362	5094	4938	5124	4997	4727	4901	5101	4582
7.76_709.61	6178	3745	7266	6721	6974	7040	7304	8555	9485	5196	3787	4231	3337	4666	5407	6265	7002	3217	7158	5366	4958	5698	6168	6376	5461	5732	6387	7333	8053	8044	6108	9345	6821	5662
1.53_480.31	7391	6579	7302	8620	7188	6475	7817	8296	8082	6831	7337	6225	6191	8273	8445	8261	7490	5294	7977	7222	6297	5998	9336	6993	6658	6352	7501	7684	7783	7545	6535	8806	8294	6679
7.21_859.69	5899	4830	7225	7249	6614	7198	6386	7678	7764	8452	8707	8581	8555	9369	10934	8315	8085	6008	8188	6934	7823	7171	8086	7681	7073	6362	7920	8686	8076	8542	6518	7068	7531	7299
0.46_521.08		6152		3255			2142					5297						4810	2010	2017					4384									
0.46_589.35		4804										3027													3705									
0.46_236.92	2452	5810	2957	4216			3540					5520						5478	2438	3072		2524	2144	2099	5798									2519
0.47_329.15		5298										3072						2438							4539									
0.48_133.99	3221		2125	2854													2280	3940	2007		2058	3837						6726	3760		2058			
0.49_187.01	2415	5392	2705	5119	2086		2952					2486						4350		4559	6789	2803		3490	2396			2353	2159	4709	2014			3026
0.49_217.03		75081	12070	21474								42471	10116					19900	11279						53633									
0.49_242.05	5016		3597	5205	2503	2670		2178		3167		2104	3680	2538	2900	2398	4130	3677	5396	2291	5326	4634		3367	2062	4418		6890	4395	4182	4658	2171	4724	
0.50_215.03	21441	231112	24399	58051	14471	21560	16531	10607	10460	15317	9625	129587	24801	19305	21157	10695	11462	56526	25469	13640	17398	17257	17753	18073	162415	21526	17971	10936	11643	18448	14383	7264	14033	17585
0.50_297.08		15641		5450								8423		2080				3397	2121			2142		2203	12573									
0.51_367.11		14416		4557								7665													9541									
0.51_277.07	2035	27377		6685						2040		12036			2010			4902	2114			2124		2130	18517									
0.51_179.06	10095	20077	9848	18742	6360	7021	5249	4816	4533	6967	3698	17294	8993	7326	7384	4871	5916	8570	10297	4787	9737	8928	5799	8156	18159	9092	5708	8271	6991	7905	7981	4068	9572	5847
0.54_242.18																3246			2920							5872			6619	2551				
0.55_269.09	2630	38751		9615								19999						4742	2464			2143		2118	30281									
0.55_171.03		12929										5441						2160							7737									
0.57_141.02_0.56_116.97	81032	417120	94349	121852	78098	70715	94083	59335	61168	79726	68392	281855	62968	90735	79301	79389	73607	208248	98195	87131	75818	92967	82912	93759	352747	72501	83195	89795	68807	79523	73505	77244	79240	73131
0.56_387.03		32642										9696						3736							17780									
0.57_305.02		50936		2990								19767						10387	2013						33570									
0.57_223.02	3577	47117	4788	7462	3624	3021	4571	2433	2262	3607	3117	25022	2762	4535	3406	3919	3643	15341	4984	4134	3121	4679	3721	4494	35483	3830	3730	4424	3260	3633	3706	3656	4327	2990
0.59_309.21										2144	3048	15080	2468	8180																				
0.59_347.15	2475	5723	3210	2453	2253		2470	2085				4710	2541			2316		3164	2533	2089	2030	2378	2063	2218	4756	2087		2022	2038		2499	2344	2449	2066
0.61_264.15	4502				13531		9063	7688		2853	4954		14187		7123	3016	3004			5418	4447				12912	2444		2596			12506			
0.61_388.23	2435				8625		5726	6551			3060		11644		3749					3517	4067				4087						9506			
0.62_323.22										2599	3268	13576	2787	10110				3463																
0.66_329.09	3062	4806	3407	7101	2726	2182	5530	3530	3700	4934	2231	4081	9052	2383	4570	9112	5406	4934	11182	9530	4654	16730	3932	8617	8569	5320	3331	5733	3859	4613	7204	5289	9301	3509
0.87_319.23	24440	6529	18573		16779		23791	24949	13994	22845	17531	18522	2502	24033	31721	36489	24101	9488	26263	29209	4303		41340	26466	27476	30993	17657	25275		6634	25213	22540	33140	13657
1.20_626.34	3870	2975	3827	4113	3813	3583	3680	4449	3308	2889	3327	2549	3083	3103	3433	2787	3341	2395	4887	3628	3766	3175	3322	4002	3308	4206	3591	4299	4404	5053	3268	4108	5762	3637
1.25_528.31	4483	3519	4071	4916	3750	3730	4318	4845	3826	3233	2908	2816	2927	3585	4021	3304	3700	2266	4454	3490	3818	3247	3785	3814	3493	3748	4024	4365	4514	4690	2929	4214	5403	3990
1.25_602.34	82731	60124	74289	96666	65195	60104	78710	84677	75257	54115	52459	47166	50651	61363	72334	57607	65021	39898	73017	65299	61976	54760	71745	65319	61856	62679	64660	73947	79281	84740	54506	79435	99832	71345
1.52_277.17	18104	14708	19377	21190	21093	19590	19931	20157	20537	16319	17629	17593	16159	16724	19159	18065	19493	13264	20040	17202	17597	15992	20781	17521	22247	16754	22374	20505	19944	24812	18584	23081	22523	18871
1.52_337.19	9707	8154	10560	12645	10892	9918	10808	10970	10965	9945	10471	9371	8554	9644	10564	10321	10678	7522	10779	9286	9411	8454	12549	9850	12234	9790	12682	10272	11493	13359	9895	12017	13046	10750
1.52_323.17	4895	3050	4342	5149	4394	3885	4680	4269	4407	3222	4778	3343	3450	4127	4403	4005	4405	2414	3984	2983	3237	3089	5196	3900	4848	3248	4282	4166	4122	4997	3543	4863	5329	4112
1.53_540.33	5321	4361	4642	6504	4007	3886	5090	4722	4618	4110	5487	3784	4599	5713	6047	4749	4792	3525	5253	4067	3892	3597	5609	4237	4620	3789	4559	4677	4992	4812	3813	4912	5398	4736
1.53_636.35	4049	3376	3803	4335	3666	3583	3954	3378	4277	3525	3959	3930	3233	4128	4111	4048	3983	3130	4072	3359	3671	3178	4366	3741	3685	3407	3862	3867	4072	3961	3137	3960	3862	3743
1.85_335.22			2179			3758		3699		3324		3147			2135		3247		3472			2201		3142		5053		3339		2644	3174			
1.85_351.20						3066		3405		2773		2312					2732		3146					2963		4236		2943		2101	2651			
1.96_403.21	3435		3066	2085	3639	2277	3450	4538	2420	4111	2253	3643		2692	4335	3242	3997		5273	2662			4880	3931	2760	3998	2764	4279		2955	4283	2865	4244	2149
1.96_401.22	4439	2036	3119	2470	4150	2773	4034	5198	2704	4729	2985	3631		3719	5184	3890	4632		5970	3438	2252		5800	4371	3820	4350	2901	4639	2195	3974	5111	3305	4903	2515
1.96_385.23	4175	2167	3712	2673	5268	2846	4221	4604	2998	4434	3272	3642	2075	3569	5164	3785	4308		5755	3524	2470	2397	5248	4187	4207	4319	3530	4619	2317	3649	4757	3523	4571	2656
2.09_361.24	4321		7256	4824	5070	10152	2312	8733	3261	11766		9965	5281	4224	9230	2587	9550	2161	11038		4763	7189	3944	10778	2933	12958	2166	9473	2723	7724	11759	3191	5869	2107
2.09_379.21	2775		4633	2884	3247	5505		5226		5983		5776	3388	2730	5386		5536		5988		2958	4307	2359	5961		6427		5277		4820	5653	2198	3761	
2.09_377.22	4368		7018	4342	5300	9206	2258	8408	2426	9634		8919	4889	3753	8518	2401	8747		9447		3998	6067	3795	9569	2315	10446		8510	2579	7106	9956	3077	5843	2114
2.23_329.25	7878	3464	6981	7040	6021	6527	6856	9123	5649	8393	4601	6186	4382	5852	10526	5484	7820	2668	6450	3916	4755	4769	4734	6930	5164	5679	4594	8096	4185	6441	8821	5845	7317	4315
2.29_508.34	7997	4871	6990	6679	6118	6010	8225	7938	8314	6041	6635	5498	5188	6409	7248	7039	7010	4672	6923	6003	5784	5477	8390	5988	6346	5711	7225	6785	6677	7790	5382	8049	8466	7254
2.29_568.36	5766	3955	4822	5526	4325	4027	5838	5261	5281	4194	5018	3782	4054	5390	5192	4958	4867	3258	4745	4031	4147	3937	5594	4575	4758	4104	4944	4612	5124	5179	4389	5575	6321	5498
2.29_664.38	4021	3275	3870	4267	4061	3912	4454	4740	4528	3706	3781	3696	3164	3840	4259	3968	3736	3224	4776	3543	3631	3491	4154	3660	4039	3524	4210	3925	4073	4773	3350	4693	4598	4121
2.34_480.31	4841	2676	4102	3786	4096	3507	4319	4387	3936	3442	4190	3348	3416	4606	5140	4170	3984	2656	4335	3627	3658	3155	6141	3629	3832	3190	3944	4192	3925	4476	3692	3700	4676	3725
2.52_353.22	3971	2023	3709	3205	3091	3654	2170	3902	2436	4041	2371	4158	3148	2661	3719	3111	4555	2589	4892	2500	3678	3692	2967	3487	2242	3934	2287	3693	2816	3283	4475	3250	4211	2144
2.53_587.51	3704		3164	2811	2374	3036		3666	2328	3786	2215	3285	2689	2388	3401	2617	4519	2598	3934	2161	3124	3435	2250	3050		3716		2894		2746	3580	2548	3473	
2.71_331.26	19349	8407	21244	21463	22614	21080	16067	27064	12671	22162	9247	18788	15034	17339	27489	13760	23779	6696	26086	13110	15905	15621	14963	22781	10894	23832	10390	25046	11756	22206	25526	14560	25621	12697
2.73_377.25	3876		4310	3811	4390	5848	2270	5126	2808	5921		5069	3811	3230	4650		5804		5112		3347	3927	2654	5749	2426	5819		5022	2884	4987	5815	2388	3832	
2.73_585.48	2240		4686	2803	2749	8050		7372		9695		6316			4288		8861		8204			3523		8454		10535		7199		6972	8580		2902	
2.74_363.25	9712	3935	16448	12224	11600	22067	5040	20540	6460	24032	2765	18484	9044	7537	14657	4647	24180	3583	23039	4507	8889	13561	7524	23571	5391	25146	3931	20124	6435	19626	22215	6697	11476	4373
2.74_379.23	6820	3311	9068	8266	7734	9389	4726	9444	5185	9548	2165	9069	6370	5550	8209	3963	8564	3079	9228	3970	6906	8275	6218	9341	4767	9343	3228	9422	5229	9834	9249	5618	7939	3278
2.74_563.50			3466	2281	2001	5398		5327		6312		4699			3406		6451		6035			2735		5386		6745		4533		4560	5367		2363	
2.74_613.52	5307		7429	6293	5942	9061	2784	8644	3339	9933		8127	4763	4293	7556	2533	10799		9212	2118	4777	6347	4185	9521	2356	10614	2155	8235	3336	8557	8892	3567	6080	
2.74_381.23	4566	2173	4906	4920	4607	4944	3182	4723	3030	5017		5486	4007	3964	4718	2534	5031	2184	4864	2757	4257	4644	3790	4984	3297	4898	2393	4851	2997	4700	5135	3608	4278	2257
2.83_465.30	22009	13181	21196	19694	19641	19752	25514	27617	24889	24787	15404	12653	17686	24503	25677	19912	22205	10995	20810	17683	16699	13778	20638	19708	17135	14886	15548	19820	18450	20983	13069	20480	24362	22182
2.86_415.31		10301			2508							4749						3760		2112					6214					2077	4762			
3.13_473.30			7134	6501												5569	10120		6826		7677	9004		4131				9562		4696	12140	9748	9997	
3.18_509.33	4465	2152	5980	4745	5767	5180	5941	5759	6837	3950	3719	3421	3442	5351	5022	5594	5416	2727	5631	4467	4441	4456	3592	4795	4065	4210	5916	6361	6304	6846	5165	5446	5186	4352
3.24_535.34			2984	2825												2585	4633		3396		3977	3836						3969		2337	5574	4568	5161	
3.25_759.59			3778	2786												2616	5021		3830		4028	4521						4115		2051	6126	4738	5603	
3.73_495.30			3096	2336												2363	4443		2535		3458	3076		2105				3306		2396	4741	3102	3346	
3.95_519.35			3307	3767												3150	5154		3972		3438	3953		2032				3692		2401	5477	4152	4585	
4.04_857.52	17840	14186	20881	24582	21728	20637	21996	26279	25220	17705	16318	13029	15027	19142	24143	19805	23937	12537	23540	17322	19828	17841	22356	23606	18484	18154	21094	22651	24074	25907	22212	21786	25353	20702
4.09_883.53	6870	5403	7101	10271	6157	6209	7887	9137	9882	5053	3919	3051	3440	6480	7234	6326	7451	3092	6509	5840	6932	4744	6957	7918	5932	6552	6357	7099	8406	8504	7629	7937	10675	9173
4.09_833.52	2846	2619	4034	3918	3929	3546	3464	4292	4044	4180	4032	3653	3507	4411	5705	4054	4941	3062	4980	4008	4349	3809	5429	5114	4034	3928	3943	4399	4410	4511	4768	4330	6020	5110
4.40_909.55	3461	2636	3580	4173	3786	3408	3248	3297	3739	3178	3126	2416	2700	3906	4284	3986	3731		2999	2712	2949	2337	2726	3310	3047	2616	3460	3528	3592	3301	3668	3710	3455	3773
4.51_1243.74	3955	2728	4239	4122	5103	4234	4117	4741	4148	4775	5033	4558	5063	5347	4128	4923	5271	4138	4747	4495	4743	4402	4434	4714	4591	4291	4287	4599	4791	4470	4837	4945	4512	4099
4.51_1473.92	3678	2297	3560	3246	4353	3855	3365	3370	3371	3778	3764	3737	4112	4079	3534	4185	4712	3179	3789	3887	3774	3760	3965	3677	3824	3309	3918	3455	4019	3735	3767	3962	3866	3442
4.52_507.37	3570	3042	3414	3964	3290	3117	3722	4013	4223	3229	3274	2611	3060	3252	4219	3834	3714	2735	3766	3096	3366	3427	3520	3656	3479	3780	3449	3733	3664	3743	3885	4377	4671	3785
4.52_888.57	7016	5797	6450	7591	5975	5742	8145	8632	7692	5331	4965	4369	4459	5793	6679	5823	5876	4102	5824	5201	5837	4852	6480	6439	5957	6075	6580	6095	7025	7211	6313	7170	9895	6540
4.52_967.55	3675	2903	3779	3650	3354	3364	3593	4135	4244	3638	3384	3519	3366	3497	3906	3758	3622	3335	3880	3443	3521	3515	3810	4042	3578	3721	3843	3990	3944	3926	3786	4138	4340	3921
4.52_885.55	72170	51511	77918	83087	71838	65747	76807	98640	91778	65328	63336	57428	59981	74114	79862	72084	84577	53521	88909	63381	70472	69204	80641	75203	75340	79142	84570	84021	82026	92697	72688	85340	111989	87999
4.53_492.36	4434	3218	3606	4156	3506	3294	3872	3810	3589	3266	3955	2802	3838	4084	4316	3733	3787	2900	3927	3283	3577	3426	3906	3701	3627	3448	3455	3656	4412	3680	3582	3678	4022	4049
4.60_861.55	3477	2945	4060	4247	3934	3898	4252	4002	4785	4737	4633	3635	3727	4959	6379	4511	5492	3472	5131	4341	5005	4182	5147	6431	4530	3713	4447	4620	4446	5016	4700	4956	5656	5809
4.64_864.57	8139	7632	8204	11188	7440	7458	9166	12358	10325	7854	5986	5436	5983	8886	10234	7328	8361	4672	8216	8076	8554	6126	10215	10260	7501	9547	8258	8491	9759	10370	8600	11477	16627	11521
4.68_887.56	3131	3711	3077	2698	2297	2355	3337	3496	3314	2017	2089		2214	2557	6343		6756		3039		3422	2573	3273	4013	2659	3249	3143	3180	2985	6316	2313	3201	4346	9772
4.85_1174.76	3606		3833	3432	4149	3718	3592	4058	4183	3094	3336	2831	4011	3613	3673	3741	3986	2358	3940	3006	3274	3008	3912	3544	3295	3283	3820	3950	4421	4510	3788	4100	3706	3217
4.87_449.31	4110	4152	3378	3811	3060	3593	3655	3527	3461	3292	4077	3469	4385	3695	3689	3834	3622	3849	3475	3335	3621	3472	3491	3376	3372	3389	3078	3312	4098	3144	3961	3130	3799	3848
4.88_672.41	3849	3819	3430	3801	3536	3452	3648	3603	3472	3478	4059	3630	3842	3859	3640	3594	3975	3645	3520	3732	3665	3448	3547	3859	3770	3832	3500	3494	3526	3491	3483	3567	3760	3628
4.88_352.21	3935	3642	3682	3730	3739	3669	3748	3832	3586	3586	3487	3540	3710	3816	3725	3491	3812	3269	3840	3472	3533	3624	3752	3878	3877	3510	3580	3748	3823	3475	3454	3956	3549	3893
4.88_358.15	4701	4560	4678	4470	4357	4039	4678	4174	4386	4532	4679	4417	5231	4941	4859	4190	4475	4355	4406	4450	4636	4177	4561	4839	4415	4173	4431	4383	4723	4522	4749	4145	5130	4505
4.89_464.33	6290	6021	6073	6190	5845	5894	5744	6073	5603	5421	5927	5421	5965	6104	5868	6491	6010	5855	5614	5680	6138	5732	5680	6102	5774	5905	5691	5658	6171	5792	6015	5646	6238	6248
5.02_922.58	4701	4452	4890	5112	5074	5228	4767	5318	5025	4101	4008	3988	4841	4865	5220	4620	5345	3829	5191	4348	4634	4373	4672	4720	4276	4530	4812	4883	5085	5522	4745	4580	4893	4684
5.03_826.56	6274	5039	5866	7835	5913	5732	5905	6253	6514	4373	4947	4050	5639	5635	6555	5724	5919	3956	6095	4674	5335	4987	5365	4833	4742	4769	5477	6255	6063	6642	6407	5228	6202	5385
5.13_802.56	2066			2404	2078			2369		2155	2198	2081	2389	2514	2816	2368	2316		2483		2022		2837	2357	2252	2111	2091	2153	2323	2273		2497	2847	2558
5.20_867.59	5492	11060	5207	16873	11823	11335	6143	14162	5989	6815	5362	4454	4227	4853	6280	5230	12510	7456	3003	10510	3734	3939	3280	3793	10607	3497	11389	11998	4303	4435	14175	5006	3798	3661
5.21_843.59	5248	5404	5228	7010	5122	4428	6043	6447	5881	5051	4119	3852	4264	5177	6068	4605	7000	4005	6085	5740	6448	5201	6775	6957	6059	5770	5169	5465	6327	6179	5842	6912	8892	7558
5.68_854.59	8950	5274	8526	9185	7826	7852	9014	8954	9731	5730	6445	5464	6561	6364	8818	7261	7933	5435	8033	6000	6948	6675	7362	6473	6315	6725	7269	8554	8228	9509	7045	8278	10520	8346
5.68_1679.20	3581		3859	3616	3960	3428	4185	4468	4654	2167		2036	2708	2363	2987	2945	3388		3436	2420	2979	2974	2996	2639	2587	2893	3281	3700	3446	4461	2931	3845	4543	3288
5.68_950.61	6438	5683	6446	6876	6262	6415	6365	6484	6886	5491	5229	5221	5582	5570	5850	5582	6259	4798	6305	5526	5668	6023	5791	5784	5931	6042	6466	6610	6213	7139	5612	6608	6812	5943
7.55_955.71	3542	2886	3971	4002	3699	4038	3939	4178	4253	3712	3872	3897	3638	4148	4593	4121	3987	3033	3885	3229	3525	3562	4399	3651	3578	3641	3832	4407	4054	4412	3829	3638	3568	4110
7.74_912.77	3313	2052	3554	3795	3772	3610	4157	4469	4819	2364	2119	2142	2100	2876	3251	3434	4286		3329	3352	2849	3002	2944	3647	2900	2824	3693	3461	4706	4372	3347	4938	3958	2799
8.43_694.63	4505	2745	3986	4361	3941	3657	4635	5317	4618	3456	3235	2603	3073	3835	4580	3903	5266	2090	4064	3352	3834	3074	4528	4576	3248	3276	3939	4208	4860	5121	3824	5258	5584	4649
8.44_732.66	5113	3022	5034	5185	5158	4829	5699	6460	5351	4593	4015	3622	3403	4549	5708	5226	6134	2795	5207	4325	4130	3866	5078	4991	4004	4357	4560	5379	6453	5808	4319	6688	6025	5401
8.44_808.61	6136	3825	5317	6193	4454	4451	5984	6430	5881	4437	4510	3439	4392	5367	6925	5112	6837	2766	5139	4344	4929	4070	5776	5568	4321	4135	4710	4929	6780	5685	4976	6657	7335	6075
8.44_914.78	4466	2596	4243	4491	4467	4185	4971	5605	4723	3549	2998	3050	2686	3595	4584	4067	5121	2403	4412	3796	3779	3475	4717	4627	3891	3885	3958	4561	5101	5591	3896	6038	4844	4832
9.88_822.62	4017	3916	4180	4038	4034	4055	4145	4102	3693	3581	3631	3590	3407	3554	3632	3884	4139	3472	3985	3872	4167	3783	4190	4305	4083	3928	4171	4165	4314	4414	4022	4424	3928	3795
9.97_759.62	3576	2809	3707	3618	3672	3358	3820	4003	3045	2704	3088	2690	2792	2967	3000	2954	4199	2300	3887	2876	3772	2708	4388	3508	2731	2800	3308	3761	3796	4572	3713	3850	4019	3445
10.09_237.12	3441	3564	3521	3683	3693	3864	3958	3354	3719	3332	3390	3793	3835	3810	3560	3554	3469	3369	3472	4043	3543	3534	3565	3468	3407	3607	3815	3696	3670	3563	3617	3556	3483	3599
10.14_321.21	4860	5068	4848	5112	5029	4827	5333	4783	5080	5043	4716	5076	4702	5102	4724	4779	4858	4894	5121	4562	4778	5193	4913	5133	4940	5044	5112	4812	4812	4709	4901	4867	4972	5059
10.21_891.68	4446	4145	4289	4205	4139	3940	4371	4352	4133	3680	4044	3753	4127	3816	4213	3816	4392	3664	4519	3853	4304	3810	4508	4175	3910	3902	4063	4088	4204	4201	4235	4141	4301	4364
10.23_819.64	7479	7714	6221	8379	8230	7619	6751	5976	6352	6648	7702	7442	8210	7521	7510	7284	8046	6930	5841	7017	7075	7840	8639	7980	7270	7398	6127	7765	7848	7260	7815	5968	7629	7497
10.26_507.37	5493	4859	4929	5098	5041	4729	4999	5424	4674	4839	4994	4817	5091	5358	5205	4802	5366	5223	4745	4871	4888	4728	5056	5096	4973	4684	4990	5143	5213	5727	5068	5166	5316	5018
10.27_256.24	5669	5684	5488	5443	5092	5519	5209	5469	5338	5231	5918	5482	5816	5345	5556	5420	5453	5558	5513	5579	5956	5682	5900	5426	5314	5332	5719	5341	5597	5375	5397	6098	5785	5328
10.28_464.33	7567	7121	6965	7151	7237	7256	7020	7471	6978	6468	6960	6819	7292	6910	7651	6663	7296	7231	6860	6527	7161	6965	7242	6786	6949	6689	7024	6905	7120	7178	6849	6838	7778	7394
10.34_820.64	4968	4487	4245	4540	3993	4840	4168	4171	4014	4106	4299	4462	4454	4319	4345	4437	4408	4381	3957	4089	4136	4182	4751	4217	4323	4751	4856	4926	4565	3854	4354	4279	4629	4523
10.59_820.64	4166	4092	3605	3832	3787	3889	3885	4028	3794	4106	4243	4195	4343	4246	3936	4078	4251	4047	3672	3932	3649	3886	4114	4097	4058	4049	3535	3640	4288	3823	3933	3934	3960	4024
10.60_507.37	5989	5214	6378	6423	5503	5457	5577	5610	5323	4419	5100	4466	4947	5098	5189	4780	5721	4673	5518	4672	5369	5432	5629	6411	6149	5206	5969	6787	5642	6097	5538	5227	5622	5126
10.60_256.24	6377	6064	6502	5974	6166	6431	6089	6343	5995	5549	5250	5295	5345	5836	5735	5623	6539	4744	6361	5906	6094	5542	5929	6457	5667	5785	6209	5981	6418	6058	6657	6321	6491	5999
10.65_819.64	5861	6543	5778	5910	5320	5824	5831	5762	5758	5672	6093	6150	6473	6083	6170	6083	5828	5954	5137	6125	5630	5647	5984	5779	5561	5541	5685	5620	6518	6120	5915	5899	6015	6119
10.67_892.68	4133	4035	3991	4024	4090	3888	4201	4069	3645	3830	3868	3735	3942	3849	4002	4153	3991	3628	3868	3747	3902	3750	3993	4143	3825	3843	3751	3911	4455	4044	3768	4219	4151	3977
10.67_891.68	5536	5635	5186	5622	5349	4955	5145	5791	5067	5318	5441	5077	5599	5307	5443	5204	5540	5019	5131	5114	5347	5268	5368	5445	5403	4988	5281	5161	5656	5397	5433	5669	5488	5761
10.67_831.66	4693	4505	4392	4555	4481	4192	4859	4472	4716	4009	4838	4076	4347	4588	4101	4307	4625	4246	4441	4565	4629	4445	4312	4418	4530	4350	4496	4393	4632	4476	4472	4128	4483	4836
10.75_941.78	3511	3285	3489	3595	3444	3479	3499	3633	3732	3636	3640	3680	4017	3843	3734	3538	3607	3422	3701	3626	3804	3513	3627	3696	3805	3701	3768	3596	3809	3555	3746	3941	3442	3747
10.83_1001.80	4345	4819	4050	4283	4117	4219	4636	4189	4274	4373	4565	4192	4350	4625	4478	4378	4416	4047	4840	4155	4209	4108	4416	4076	4239	4363	4322	4248	4872	4390	4360	4336	4339	4767
10.93_819.64	5418	5341	5029	5122	5320	5232	5188	5250	5546	4900	5445	4862	5735	6053	5208	5026	5116	5136	5650	5264	5727	5189	5483	5504	4985	5092	5141	5064	5707	5291	5444	4972	5412	5157
10.95_831.66	5318	5701	4893	5368	5337	4990	5676	5291	4939	4855	5053	4618	5220	5122	5110	5174	5497	4995	4878	5412	5227	5149	5246	5073	4809	5235	5121	4857	5324	5196	5525	5069	5460	5220
10.97_892.68	4732	4619	4761	4457	4444	4481	4760	4468	4519	4185	4597	4490	4598	4541	4697	4370	5203	4152	4755	4118	4294	4330	4531	4668	4246	4682	4471	4586	4822	4415	4692	4556	4733	4481
10.97_256.24	6180	5997	6070	6275	5863	5991	6421	6031	6207	4675	4957	4542	4702	5116	5428	5360	6214	4439	5598	4997	5958	5411	5882	5614	5307	5231	5936	6756	6185	6163	6234	6083	6111	5405
10.97_507.37	5493	5098	5660	5601	5020	5526	5682	5520	5046	3960	4562	4060	4434	4813	4732	4711	5309	3701	4739	4408	5043	4454	5253	5473	4428	6331	5017	5336	5420	5157	4858	5222	5246	4497
10.99_933.72	4042	3991	3758	3872	3851	3659	3925	4057	3734	3323	3742	3431	3626	3984	3860	3830	3995	3639	3732	3739	3732	3657	3792	3685	3782	3514	3511	3728	4038	3707	3998	3899	3873	3809
11.06_994.87_11.07_970.83	9186	7546	10042	9583	9504	11054	10138	10433	11933	15092	13353	12481	12528	12885	14473	15209	12045	9351	12517	9846	9883	10916	11058	9990	11091	10152	12041	10466	10668	10498	8689	10955	10754	12884
11.07_941.78	3661	3485	3288	3661	3167	3460	3474	3388	3536	3124	3702	3409	3610	3745	3360	3279	3839	3514	3371	3631	3327	3220	3736	3481	3761	3152	3331	3330	3434	3237	3575	3477	3621	3524
11.07_1002.81	4155	3958	3635	4091	4162	4041	4372	4055	4075	3681	4495	3678	4182	3738	4341	4107	4445	3701	3904	3851	3820	4133	4252	3876	3914	4106	4108	3749	4275	4429	4094	3858	3958	4178
11.07_1001.80	5628	5104	5551	5195	5181	4983	5326	5256	4890	4907	5427	4880	5187	5148	5115	5189	5312	5168	5036	5015	5111	4992	5184	4918	5180	5074	5075	5136	5492	4798	4998	5239	5409	5070
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
Ceramide (d34:1) [M+HAc-H]-_Ceramide (d34:1) [M+Cl]-	5.717	596.524
Ceramide (d40:1) [M+Cl]-	7.788	656.5735
Ceramide (d41:1) [M+Cl]-	8.118	670.5893
Ceramide (d42:1) [M+HAc-H]-_Ceramide (d42:1) [M+Cl]-	8.436	708.6492
Ceramide (d42:2) [M+Cl]- A_Ceramide (d42:2) [M+HAc-H]- A	7.752	682.5901
Ceramide (d43:1) [M+Cl]-	8.64	698.6204
FA (12:0) [M-H]- (lauric acid)	1.097	199.1702
FA (14:0) [M-H]- (myristic acid)	1.673	227.2014
FA (14:1) [M-H]- (physeteric acid)	1.259	225.1858
FA (15:0) [M-H]- (pentadecylic acid)	2.062	241.2169
FA (16:0) [M-H]- (palmitic acid)	2.53	255.2328
FA (16:1) [M-H]- (palmitoleic acid)	1.852	253.217
FA (17:0) [M-H]- (margaric acid)	2.968	269.2481
FA (17:1) [M-H]- (heptadecenoic acid)	2.268	267.2313
FA (18:0) [M-H]- (stearic acid)	3.267	283.2641
FA (18:1) [M-H]- (oleic acid)	2.739	281.2483
FA (18:2) [M-H]- (linoleic acid)	2.097	279.2327
FA (18:3) [M-H]- (linolenic acid)	1.663	277.2162
FA (20:0) [M-H]- (arachidic acid)	3.852	311.2948
FA (20:1) [M-H]- (eicosenoic acid)	3.336	309.2792
FA (20:2) [M-H]- (eicosadienoic acid)	2.925	307.2634
FA (20:3) [M-H]- (homo-gamma-linolenic acid)	2.477	305.2492
FA (20:4) [M-H]- (arachidonic acid)	1.964	303.2326
FA (22:0) [M-H]- (behenic acid)	4.516	339.3258
FA (22:1) [M-H]- (erucic acid)	3.898	337.31
FA (22:6) [M-H]- (docosahexaenoic acid)	1.755	327.2324
FA (24:0) [M-H]- (lignoceric acid)	5.266	367.3565
FA (24:1) [M-H]- (nervonic acid)	4.537	365.3411
LPC (16:0) [M+HAc-H]-	1.531	554.345
LPC (16:1) [M+HAc-H]-	1.136	552.3287
LPC (18:0) [M+HAc-H]- A_	2.294	582.3764
LPC (18:1) [M+HAc-H]-	1.675	580.3606
LPC (18:2) [M+HAc-H]-	1.28	578.3443
PC (32:0) [M+HAc-H]-	5.55	792.5745
PC (34:0) [M+HAc-H]-	6.211	820.6074
PC (34:1) [M+HAc-H]-	5.601	818.5898
PC (34:2) [M+HAc-H]-	5.138	816.5739
PC (34:3) [M+HAc-H]-	4.618	814.5585
PC (34:4) [M+HAc-H]-	4.435	812.5428
PC (36:1) [M+HAc-H]-	6.289	846.6217
PC (36:2) [M+HAc-H]-	5.789	844.6048
PC (36:3) [M+HAc-H]- A	5.149	842.5856
PC (36:4) [M+HAc-H]- A	5.023	840.5744
PC (36:4) [M+HAc-H]- B	4.724	840.5738
PC (36:5) [M+HAc-H]- A	4.518	838.5583
PC (37:4) [M+HAc-H]-	5.348	854.5899
PC (38:3) [M+HAc-H]-	5.96	870.6188
PC (38:4) [M+HAc-H]- A	5.681	868.6056
PC (38:5) [M+HAc-H]- A	5.09	866.5901
PC (38:6) [M+HAc-H]-	4.837	864.574
PC (40:4) [M+HAc-H]-	6.147	896.6366
PC (40:5) [M+HAc-H]- A	5.941	894.6213
PC (40:6) [M+HAc-H]- B	5.501	892.6056
PC (p-36:3) or PC (o-36:4) [M+HAc-H]-	5.394	826.5945
PC (p-38:4) or PC (o-38:5) [M+HAc-H]- A	5.448	852.6104
PE (38:4) [M-H]- B	5.821	766.5377
PE (38:6) [M-H]-	5.019	762.5051
SM (d32:1) [M+HAc-H]-	4.206	733.5483
SM (d34:1) [M+HAc-H]-	4.802	761.5798
SM (d34:2) [M+HAc-H]-	4.306	759.5639
SM (d36:1) [M+HAc-H]-	5.492	789.6103
SM (d40:1) [M+HAc-H]-	6.879	845.6729
SM (d40:2) [M+HAc-H]- A	6.191	843.657
SM (d42:1) [M+HAc-H]-	7.545	873.7047
SM (d42:2) [M+HAc-H]- A	6.845	871.6891
SM (d42:3) [M+HAc-H]-	6.271	869.672
8.44_711.62	8.436	711.6247
4.90_325.18	4.903	325.1834
7.76_709.61	7.757	709.6085
1.53_480.31	1.533	480.3083
7.21_859.69	7.211	859.6891
0.46_521.08	0.457	521.0809
0.46_589.35	0.462	589.3549
0.46_236.92	0.464	236.9159
0.47_329.15	0.475	329.1531
0.48_133.99	0.483	133.9919
0.49_187.01	0.488	187.0079
0.49_217.03	0.493	217.0288
0.49_242.05	0.493	242.0521
0.50_215.03	0.498	215.0329
0.50_297.08	0.499	297.0808
0.51_367.11	0.506	367.1059
0.51_277.07	0.507	277.0731
0.51_179.06	0.515	179.0557
0.54_242.18	0.542	242.1758
0.55_269.09	0.546	269.0882
0.55_171.03	0.552	171.028
0.57_141.02_0.56_116.97	0.562	141.0171
0.56_387.03	0.564	387.026
0.57_305.02	0.569	305.0231
0.57_223.02	0.574	223.0213
0.59_309.21	0.589	309.207
0.59_347.15	0.592	347.1511
0.61_264.15	0.605	264.1452
0.61_388.23	0.613	388.2335
0.62_323.22	0.624	323.222
0.66_329.09	0.657	329.0852
0.87_319.23	0.868	319.2273
1.20_626.34	1.198	626.344
1.25_528.31	1.249	528.3079
1.25_602.34	1.25	602.345
1.52_277.17	1.517	277.1658
1.52_337.19	1.518	337.1871
1.52_323.17	1.523	323.1716
1.53_540.33	1.53	540.3292
1.53_636.35	1.531	636.3478
1.85_335.22	1.847	335.2199
1.85_351.20	1.852	351.2001
1.96_403.21	1.961	403.2118
1.96_401.22	1.962	401.2158
1.96_385.23	1.964	385.2347
2.09_361.24	2.091	361.2353
2.09_379.21	2.093	379.2123
2.09_377.22	2.095	377.2174
2.23_329.25	2.226	329.2478
2.29_508.34	2.292	508.3394
2.29_568.36	2.293	568.3604
2.29_664.38	2.294	664.3789
2.34_480.31	2.338	480.3083
2.52_353.22	2.522	353.2158
2.53_587.51	2.533	587.5057
2.71_331.26	2.712	331.2637
2.73_377.25	2.734	377.2498
2.73_585.48	2.735	585.4848
2.74_363.25	2.735	363.2509
2.74_379.23	2.736	379.2331
2.74_563.50	2.736	563.5024
2.74_613.52	2.738	613.5215
2.74_381.23	2.739	381.2299
2.83_465.30	2.835	465.3039
2.86_415.31	2.859	415.3051
3.13_473.30	3.129	473.3042
3.18_509.33	3.181	509.3297
3.24_535.34	3.24	535.3419
3.25_759.59	3.248	759.5914
3.73_495.30	3.728	495.3026
3.95_519.35	3.949	519.3467
4.04_857.52	4.038	857.517
4.09_883.53	4.089	883.5324
4.09_833.52	4.094	833.5169
4.40_909.55	4.398	909.548
4.51_1243.74	4.506	1243.7409
4.51_1473.92	4.507	1473.918
4.52_507.37	4.519	507.3747
4.52_888.57	4.523	888.5688
4.52_967.55	4.523	967.5514
4.52_885.55	4.524	885.5486
4.53_492.36	4.527	492.3605
4.60_861.55	4.598	861.5481
4.64_864.57	4.642	864.5737
4.68_887.56	4.678	887.5623
4.85_1174.76	4.855	1174.762
4.87_449.31	4.867	449.3114
4.88_672.41	4.876	672.413
4.88_352.21	4.883	352.2122
4.88_358.15	4.884	358.1507
4.89_464.33	4.89	464.3292
5.02_922.58	5.02	922.5771
5.03_826.56	5.025	826.5584
5.13_802.56	5.133	802.5588
5.20_867.59	5.201	867.5937
5.21_843.59	5.208	843.5926
5.68_854.59	5.68	854.5898
5.68_1679.20	5.681	1679.1994
5.68_950.61	5.684	950.6084
7.55_955.71	7.546	955.7074
7.74_912.77	7.744	912.7672
8.43_694.63	8.433	694.6337
8.44_732.66	8.436	732.6606
8.44_808.61	8.438	808.6111
8.44_914.78	8.438	914.7835
9.88_822.62	9.876	822.618
9.97_759.62	9.972	759.616
10.09_237.12	10.088	237.1162
10.14_321.21	10.144	321.21
10.21_891.68	10.214	891.6762
10.23_819.64	10.232	819.636
10.26_507.37	10.256	507.375
10.27_256.24	10.273	256.2361
10.28_464.33	10.282	464.3293
10.34_820.64	10.337	820.6382
10.59_820.64	10.594	820.6379
10.60_507.37	10.598	507.3749
10.60_256.24	10.602	256.236
10.65_819.64	10.65	819.6353
10.67_892.68	10.665	892.6796
10.67_891.68	10.668	891.6769
10.67_831.66	10.672	831.6561
10.75_941.78	10.75	941.7768
10.83_1001.80	10.828	1001.8048
10.93_819.64	10.927	819.6355
10.95_831.66	10.95	831.6559
10.97_892.68	10.967	892.6787
10.97_256.24	10.972	256.236
10.97_507.37	10.973	507.375
10.99_933.72	10.994	933.7227
11.06_994.87_11.07_970.83	11.066	994.8744
11.07_941.78	11.067	941.7832
11.07_1002.81	11.069	1002.8081
11.07_1001.80	11.071	1001.805
METABOLITES_END
#END