#METABOLOMICS WORKBENCH darren.creek@monash.edu_20160427_184511 DATATRACK_ID:610 STUDY_ID:ST000403 ANALYSIS_ID:AN000642 PROJECT_ID:PR000315
VERSION             	1
CREATED_ON             	May 18, 2016, 3:54 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics-based elucidation of active metabolic pathways in erythrocytes and
PR:PROJECT_TITLE                 	HSC-derived reticulocytes
PR:PROJECT_SUMMARY               	None
PR:INSTITUTE                     	Monash Institute of Pharmaceutical Sciences, Monash University
PR:DEPARTMENT                    	Drug Delivery, Disposition and Dynamics
PR:LABORATORY                    	Creek lab
PR:LAST_NAME                     	Creek
PR:FIRST_NAME                    	Darren
PR:ADDRESS                       	381 Royal Parade, Parkville, Melbourne, VIC3052, Australia
PR:EMAIL                         	Darren.Creek@monash.edu
PR:PHONE                         	N/A
PR:FUNDING_SOURCE                	NHMRC
#STUDY
ST:STUDY_TITLE                   	Metabolomics-based elucidation of active metabolic pathways in erythrocytes and
ST:STUDY_TITLE                   	HSC-derived reticulocytes
ST:STUDY_TYPE                    	Cell type comparison
ST:STUDY_SUMMARY                 	Human stem cell derived reticulocytes were compared with mature erythrocytes by
ST:STUDY_SUMMARY                 	metabolomics analysis.
ST:INSTITUTE                     	Monash Institute of Pharmaceutical Sciences, Monash University
ST:DEPARTMENT                    	Drug Delivery, Disposition and Dynamics
ST:LABORATORY                    	Creek lab
ST:LAST_NAME                     	Creek
ST:FIRST_NAME                    	Darren
ST:ADDRESS                       	381 Royal Parade, Parkville, Melbourne, VIC3052, Australia
ST:EMAIL                         	Darren.Creek@monash.edu
ST:PHONE                         	N/A
ST:NUM_GROUPS                    	6
ST:TOTAL_SUBJECTS                	18
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:CELL_STRAIN_DETAILS           	Reticulocytes
SU:CELL_PRIMARY_IMMORTALIZED     	Primary
SU:CELL_COUNTS                   	0.5 x 10e8 per sample
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_13C_0	CP_RBC37_13C_0_1	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_13C_0	CP_RBC37_13C_0_2	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_13C_0	CP_RBC37_13C_0_3	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_13C_19	CP_RBC37_13C_19_1	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_13C_19	CP_RBC37_13C_19_2	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_13C_19	CP_RBC37_13C_19_3	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_G_0	CP_RBC37_G_0_1	Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_G_0	CP_RBC37_G_0_2	Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_RBC37_G_0	CP_RBC37_G_0_3	Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_13C_0	CP_Retics37_13C_0_1	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_13C_0	CP_Retics37_13C_0_2	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_13C_0	CP_Retics37_13C_0_3	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_13C_19	CP_Retics37_13C_19_1	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_13C_19	CP_Retics37_13C_19_2	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_13C_19	CP_Retics37_13C_19_3	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_G_0	CP_Retics37_G_0_1	Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_G_0	CP_Retics37_G_0_2	Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours	
SUBJECT_SAMPLE_FACTORS           	CP_Retics37_G_0	CP_Retics37_G_0_3	Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours	
#COLLECTION
CO:COLLECTION_SUMMARY            	Peripheral blood mononucleated cells were obtained from blood by Percoll density
CO:COLLECTION_SUMMARY            	purification and CD34+ hemopoietic progenitor cells were isolated by magnetic
CO:COLLECTION_SUMMARY            	bead separation according to the manufacturer's instructions (Miltenyi Biotec).
CO:COLLECTION_SUMMARY            	CD34+ cells were cultured in a three-stage protocol based on the methods of 2d.
CO:COLLECTION_SUMMARY            	Initially cells were cultured at 37 °C in a humid atmosphere of 5% CO2 at a
CO:COLLECTION_SUMMARY            	density of 1 x 104 cells/mL and then maintained in the range of 2-10 × 105
CO:COLLECTION_SUMMARY            	cells/mL in IMDM (LifeTech) containing 5% (v/v) AB Serum (Interstate Companies
CO:COLLECTION_SUMMARY            	Laboratories), 10 μg/mL Insulin (Sigma), 3 U/mL heparin (Pfizer), 200 μg/mL
CO:COLLECTION_SUMMARY            	Transferrin (Prospec), 3 U/mL EPO (Eprex). During stage one (days 0-8) this was
CO:COLLECTION_SUMMARY            	supplemented with 10 ng/mL SCF (GenScript) and 1 ng/mL IL-3 (R&D systems);
CO:COLLECTION_SUMMARY            	during stage two (days 8-11) with 10 ng/mL SCF and additional 800 μg/mL
CO:COLLECTION_SUMMARY            	transferrin and stage 3 (days 11-18) with 3 U/mL EPO and additional 800 μg/mL
CO:COLLECTION_SUMMARY            	transferrin. Cultured reticulocytes (cRetics) were filtered at day 18 using a
CO:COLLECTION_SUMMARY            	PALL WBF leukocyte filter. Isogenic control red blood cells (RBCs) were retained
CO:COLLECTION_SUMMARY            	from donor blood, washed in IMDM and stored in saline-adenine-glucose-mannitol
CO:COLLECTION_SUMMARY            	solution (SAG-M) at 4°C prior to use. Before analysis, cells were washed and
CO:COLLECTION_SUMMARY            	cultured overnight in stage 3-supplemented IMDM (as outlined above).
CO:SAMPLE_TYPE                   	Cells
CO:COLLECTION_METHOD             	See summary
#TREATMENT
TR:TREATMENT_SUMMARY             	None
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolism was quenched by immersion of cultures in an ethanol/dry ice bath to
SP:SAMPLEPREP_SUMMARY            	0-4 °C. Cells were pelleted by centrifugation (10,000 rpm for 1 min) and washed
SP:SAMPLEPREP_SUMMARY            	in cold PBS (1 mL). Metabolites were extracted from 1 x 108 RBCs and 0.5 x 108
SP:SAMPLEPREP_SUMMARY            	reticulocytes by addition of 300 µL chloroform/methanol/water (1:3:1 v/v)
SP:SAMPLEPREP_SUMMARY            	containing internal standards (CHAPS, CAPS, PIPES and TRIS; 1 µM) and left for
SP:SAMPLEPREP_SUMMARY            	30 mins at 4 °C with periodic mixing and sonication. The number of cells used
SP:SAMPLEPREP_SUMMARY            	for RBCs and reticulocytes was based on the mean cell volume of each cell type,
SP:SAMPLEPREP_SUMMARY            	and ensured that the total cell pellet volume was equivalent for each sample,
SP:SAMPLEPREP_SUMMARY            	allowing direct comparison of metabolite concentrations from these samples.
SP:SAMPLEPREP_SUMMARY            	After mixing, cellular debris was removed by centrifugation (16,000 rpm for 10
SP:SAMPLEPREP_SUMMARY            	mins) and the supernatant was kept at -80 °C prior to analysis.
SP:PROCESSING_METHOD             	Lysis with mixing and sonication at 4°C
SP:PROCESSING_STORAGE_CONDITIONS 	on ice or 4°C
SP:EXTRACTION_METHOD             	chloroform/methanol/water (1:3:1 v/v)
SP:EXTRACT_STORAGE               	-80°C
SP:SAMPLE_SPIKING                	internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) mixed in
SP:SAMPLE_SPIKING                	extraction solvent
SP:CELL_TYPE                     	Human stem cell derived reticulocytes and mature erythrocytes
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Untargeted HILIC method
CH:CHROMATOGRAPHY_TYPE           	HILIC
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
CH:COLUMN_NAME                   	ZIC-pHILIC (Merck Sequant) column
CH:FLOW_GRADIENT                 	linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min-
CH:FLOW_GRADIENT                 	5%, 24min- 80%, 32min- 80%.
CH:FLOW_RATE                     	300 μL/min
CH:COLUMN_TEMPERATURE            	25°C
CH:SOLVENT_A                     	20 mM ammonium carbonate in water
CH:SOLVENT_B                     	100% acetonitrile
CH:INJECTION_TEMPERATURE         	4 C
CH:INTERNAL_STANDARD             	internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM)
CH:SAMPLE_INJECTION              	10 μL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:OPERATOR_NAME                 	Anna Sexton
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:CAPILLARY_TEMPERATURE         	320°C
MS:CAPILLARY_VOLTAGE             	+50V
MS:FRAGMENTATION_METHOD          	None
MS:SPRAY_VOLTAGE                 	3.5kV
MS:RESOLUTION_SETTING            	70000
MS:SCAN_RANGE_MOVERZ             	85- 1275 m/z
MS:SKIMMER_VOLTAGE               	+20 V
MS:TUBE_LENS_VOLTAGE             	+70 V
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak height
MS_METABOLITE_DATA_START
Samples	CP_RBC37_13C_0_1	CP_RBC37_13C_0_2	CP_RBC37_13C_0_3	CP_RBC37_13C_19_1	CP_RBC37_13C_19_2	CP_RBC37_13C_19_3	CP_RBC37_G_0_1	CP_RBC37_G_0_2	CP_RBC37_G_0_3	CP_Retics37_13C_0_1	CP_Retics37_13C_0_2	CP_Retics37_13C_0_3	CP_Retics37_13C_19_1	CP_Retics37_13C_19_2	CP_Retics37_13C_19_3	CP_Retics37_G_0_1	CP_Retics37_G_0_2	CP_Retics37_G_0_3
Factors	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour	Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour	Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours	Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours	Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour	Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour	Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours	Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours	Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours
ATP	22223268	21391564	19596002	40811076	33699536	31173320	34840484	35945288	33050792	35480988	28483622	29227660	42475420	45191576	42284044	41894964	41302416	37916544
L-Glutamine	280159008	246268720	242761760	346356992	348852928	309795808	424281344	369997216	318778848	735719104	614245120	586196288	734774656	622800768	634402752	688144064	642299264	624159552
L-Arginine	38259636	34770116	34975672	62825024	66679616	59424008	76957352	70956944	70903168	34535312	31195538	34984740	45563880	47721972	49059760	44118100	42962652	48381144
L-Lysine	39350240	35920308	46088076	62638120	49272948	57763520	69052808	61542760	58952956	53892000	51920884	48605728	58840012	52200460	52317164	57940496	58255472	54513604
NAD+	20168456	16174366	15529635	24024928	17576268	16081395	18517104	17199628	14488110	70601888	48259460	42809308	72084112	52231380	48453892	65347812	68154128	52702088
L-Glutamate	70297488	68492088	55025192	121414200	110335104	100355176	147737200	130245112	126891408	121652840	91196112	90928328	158591584	108527904	108785056	134979136	115995104	109304896
Thiamin	9180570	10186033	2301037	16066738	15336274	13708811	18928194	16926960	15423892	17052486	16905902	13775594	19422496	17982002	14321113	20354150	18364256	17562796
L-Asparagine	21973420	20563718	18709626	29229496	26526546	24380312	33749564	27981448	25693142	44315520	44634896	39477280	49621344	41555468	40981012	43290272	40889192	42780028
NADP+	3477044	3375171	2998016	4371843	3652590	3012860	3917099	3670048	3227239	5286211	4450991	4094567	5293046	5298314	4859335	5937111	5016365	5042450
L-Alanine	45155776	36677576	36637968	59319964	52426004	38068092	60320604	50232116	49618280	75603720	65715300	62192808	83958992	90319640	61575860	90277440	73749168	71783192
Pyridoxine	870228	814634	760081	897602	792677	643229	1273503	1211394	1205073	3200621	3255833	2828859	3748741	2868122	2870390	3051975	2790801	3090268
L-Histidine	28857074	98813832	96580168	35080460	125205096	129951136	53062116	191768880	159054480	7423054	74576720	79669904	18076462	92224648	101206216	25862612	112555408	105025592
L-Tyrosine	171480736	179205728	168845200	228594176	199753744	188528816	235954144	197198560	192235504	178759008	177487136	159315392	175998064	179467984	177055120	185149536	181063936	170217200
Phosphocreatine	777473.8125	702021.8125	629808.25	740190.8125	640344.5625	850790.3125	790434.125	654645.4375	663399.75	32313214	27279170	24874362	32060910	28019454	25714556	29965958	30253220	26088254
L-Proline	662367936	572777152	563464896	756825728	698731136	609608064	864411008	667845568	786496704	797392832	707772224	641864448	737951488	679071360	670857856	741668544	828287168	728394240
4-Aminobutanoate	4367191	4086775.75	3168684.25	4411619.5	3896311.75	2681448.5	4022959	3820826.25	3531136.75	9634188	8233089.5	7481560.5	8770918	7353994	7853583.5	9302175	8052645	8413991
L-Carnitine	213404784	167924896	150701488	170379056	145078784	141143632	174979216	184148688	136769632	125608920	121654584	110056008	127587544	104777976	107072664	127278144	108897264	114613856
Betaine	594194752	602098496	618932544	568302464	418319296	417043616	528679616	401486272	422369536	128143024	109427728	115341032	139168528	104318656	105799376	130580992	113364536	135983728
Nicotinamide	96243120	117047760	102021464	206968240	221144912	197568144	205842000	183937152	204493552	92480680	64591152	81305440	125691896	121751944	132220272	108180936	104210568	120392224
L-Serine	23849596	20569134	19116318	28261740	22480226	21376078	31220516	27015566	24928262	57757248	44091168	44287816	48282932	42551720	37569980	47361976	44493076	43210812
Pyridoxal	46984700	31233580	32867276	27605240	24704754	26124644	27826286	27424724	32353166	19629664	17866132	16454393	19265308	17734794	17338898	15424482	16162324	16962398
L-Ornithine	15390620	11924802	11194290	14612969	11234670	11237080	15070193	11845099	10191351	18291112	15241761	19186372	19003098	15566021	15191852	22803222	21200050	16290089
sn-glycero-3-Phosphocholine	121181728	101986712	90841768	123901696	86298872	90126976	113533184	97302048	84905368	26955382	22100628	19510884	27897722	25934828	22034198	25393804	23973450	22623116
L-Leucine	261137104	325465376	300082848	464305280	426213440	327665632	443148608	437338592	459196320	376594240	320908544	300892320	410928800	392126336	353984608	404762272	385051680	376854848
Creatinine	29917498	41960812	26907446	35482232	32050644	29001900	33993688	32620726	32314020	40653648	39947376	28480106	41488104	38910316	26667384	40895512	35931924	32036590
N2-Acetyl-L-lysine	1108568.875	918577.625	932807.375	1069997.875	781458.9375	808171.625	1169270	840757.875	938039.25	1196673.75	1101916	851469.375	1115044.75	874956.1875	944650	1123041.125	1249424.375	955857
Choline	103237712	87007968	81424120	114470344	101073904	92101072	114264208	130413792	121163096	1535276160	1375418624	1448952576	1362230656	1268383232	1153749376	1402073600	1072542336	1229095680
N-Acetyl-L-glutamate	0	112858.75	421122.7188	83738.28906	82675.5625	400243.75	74272.27344	88374.10156	387451.8125	841814.4375	759134.9375	832542.375	716540.4375	803374.5	720162	631771.0625	747360.375	864437.375
N-Acetylornithine	967033.4375	977123.8125	765395.6875	345016.875	307336.3438	357710.8438	359958.125	338537.25	363820.8125	305142.3438	261420.75	274309.4688	481578.1563	403117.9688	405454.2188	832054.75	776360.1875	798954.375
L-Citrulline	34197380	29935000	27155768	26984184	24607434	22704926	23930910	20093398	19479404	3871643.25	3521887.5	3173444.25	2551151.25	1887417.25	1770886.375	2632637.25	2437359	2087530.375
L-Methionine	94173720	141865856	102664136	160642496	158176320	124585216	145778592	176132624	125784992	100513928	91457672	80819600	121478488	127965712	134162176	139197840	128292440	122384728
L-Phenylalanine	150893568	215235040	157860864	167349600	176881424	173785984	206258000	183644336	186088848	139053728	136684368	132884688	151442352	156546944	143708624	160106192	147659568	153543808
Adenine	3429390.5	4408327.5	4364858.5	2430296	2644094.5	3238970.25	2303488.5	2324751.75	2795238	3742335.5	3606826.25	3831185.5	4311938.5	4742465.5	4491352	4245703.5	4066028.25	5640332.5
5-Methylthioadenosine	5504850	8838951	5726189	5023664	5613941.5	5252114	5108547	5064390.5	5903302	13899545	14637793	15332469	18923460	16596474	20143028	15329401	17917804	17980590
AMP	28263226	25812644	30270694	19317612	17645742	16000746	15958862	14300156	13856777	14537197	12389285	12297595	11109092	8256399	9501153	11725623	11984907	10193911
Hypoxanthine	4068024	5991368.5	4187490.5	2746323.5	2818572.5	2450414.5	1893592	2320484.75	2055359.125	7983230	8283607.5	6780234	7950496.5	10218037	8321152.5	5532985.5	5152281	6111849
S-Adenosyl-L-homocysteine	1110640.125	1040107.938	786563.8125	551268.25	387188.0938	388004.2813	329529.7188	323859.25	287820.125	1123219.75	1055197.125	1025434.625	658108.9375	597200.875	474372.2188	1095069.5	930555.6875	873806.5625
L-Kynurenine	0	273755.8125	109794.6797	0	129851.5469	97327.27344	154219.625	277887.4375	289303.25	168387.2656	142358.1875	168346.3594	0	181359.6406	316965.2188	0	0	0
GTP	0	0	0	0	0	0	0	0	0	324594	348832	335067	313541	253686	352543	397850	465231	444761
4-Hydroxycinnamyl aldehyde	5702763	6240822	4363292	182753	149236	0	658693	343363	293379	0	0	0	0	0	0	1232887	1135400	1135675
3-Dehydroteasterone	498558	569047	580225	850251	795588	483978	606265	602070	421983	523324	337674	364472	2978338	2824149	3402263	636290	621238	600467
Diethanolamine	337652	292398	206047	281509	314978	257746	270648	224399	229064	663619	464041	464238	373342	216839	220332	331869	202089	278796
Neopterin	0	0	72432	0	0	59545	0	0	64540	1617047	1278584	1253904	1493541	1336412	1211396	1461345	1549138	1326682
Folate	294821	342801	208233	1160829	935214	787829	1279782	1107944	994489	345721	349903	301972	717307	716203	599722	520809	598412	559663
gamma-Glutamyl-beta-cyanoalanine	0	113284	743746	803602	1001036	1250243	2604102	2852497	2276909	473209	392981	964543	348143	500511	519224	487096	396824	459164
Diethanolamine_2	15265370	12260518	10963311	30192898	26262300	21193402	18478584	19365502	16302926	16429386	14151503	9843038	35990060	33965244	28074824	15286378	13024018	11121454
beta-Alanyl-L-arginine	0	0	113024	78015	72544	69351	69012	79848	139002	65759	53779	64399	58709	0	50235	0	57417	65854
Acetyl phosphate	82410	154327	71920	141502	180680	166340	275604	269369	269733	156246	124630	149456	230861	197404	251356	248664	306281	324340
N-Acetyl-L-citrulline	275033376	298220896	250502496	508985408	524580160	442401440	631585792	565502464	541201728	209884528	187904016	190313408	281462176	261954368	248623936	287835424	267586960	260494832
GDP	223875	253918	328059	356997	282562	210605	319347	303451	274032	525607	448750	533068	721860	791613	667387	870173	822348	738107
LysoPC(20:1(11Z))	485194	680913	700280	598664	784368	773588	527183	665568	612476	609644	582773	444527	679487	666656	618070	613822	560352	608222
LysoPC(18:0)	156788640	144795232	160492800	161278976	153678928	175853904	131151448	142578192	140907424	153139520	135674832	130429664	185845216	141528688	162196736	157674352	136882160	148888928
PC(14:1(9Z)/15:0)	1353022	1415833	1207458	1536959	1360044	1309334	1051041	863512	1014382	278671	217171	315996	362309	246576	499624	287582	293343	802377
[PE (18:1/20:4)] 1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	10931162	9116487	7634379	11365157	9630212	7264903	6968160	7534288	5775618	3042681	2791434	2132647	5162183	4683652	3978320	3615590	3293283	3025882
SM(d18:1/24:1(15Z))	6273911	6767692	6517289	6369325	6957793	6113923	7000548	6366794	6581147	4521635	3678502	3309905	4457699	4019790	4296453	4302423	4419974	5053867
[PS (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	37322032	36578580	30594860	42353276	37527076	38009696	28392014	24204766	27144376	37177820	35591700	33427502	44074276	40367976	35476376	38919380	33293344	32165410
D-Galactosamine	2318780	2771256	907798	2790592	3750373	1626905	4923120	5727312	4134422	2258184	1823032	1564252	2410020	2479679	2946966	3176420	4320955	6365222
[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine	249446864	261833696	265003632	235952176	278021920	285218560	250533136	221179728	237102528	243332096	217582976	214750512	291710016	235035136	272183392	255876752	222415568	235502544
Iridodial	709173	599343	829513	239759	292791	333852	418644	401281	600456	440074	300903	277509	273265	259855	221223	304121	220102	276137
nicotinamide riboside	0	0	106529	0	0	104319	0	0	103344	65064	72020	151978	76289	73482	116621	75290	75891	106137
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine	561439	407159	295544	449450	393105	440087	547724	518555	296394	5387893	5310563	5014987	5127288	4200357	3857568	5678513	5738175	4199240
Glutathione disulfide	31730428	26904784	27646614	35115556	37157140	28150544	43866564	45991552	39586316	46523480	39529052	37285232	49456984	48905340	38986252	42785796	47151196	33405970
Linamarin	326207	213996	202449	256348	234159	212511	285527	312812	191607	0	0	0	0	0	0	90256	0	0
(S)-Coclaurine	151335.75	116017.9297	63294.16406	207065.5938	143863.0781	152876.8281	150982.7813	124536.1953	157691.5938	114881.5469	167857.6875	124599.8047	170214.8438	141464.0938	154656.7813	148107.25	133293.2344	135723.3438
Piperidine	147351.1406	215608.6563	127105.2578	256260.2188	241276.3438	275280.875	254420.625	177652.6875	272297.75	416621.9063	398657.9375	349113.7188	401717.375	341528.4688	365421.4375	416637.4688	579145.875	429308.6563
[PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine	28242420	23900114	21838720	26691864	30661440	25987736	20412494	20163704	18223046	43831552	38504216	36094840	41381684	43561136	39227624	38364372	39648800	37633204
5-Aminopentanamide	79830.70313	66530.15625	64355.48047	81987.375	45595.60547	75390.30469	74854.67969	79370.20313	75927.875	118619.5781	134516.8906	131745.0156	120219.8281	127628.8672	111733.2969	137758.4531	120431.2813	181232.8281
[PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	18777162	19420798	17615162	23184376	21462686	20369800	15969800	14915414	15722123	15289511	11649111	12241901	18679578	16299593	15047521	14486434	15000515	14533002
N4-Acetylaminobutanal	614542.375	728228.375	532111.5625	846718.1875	973696.4375	960680.75	1987915	1447105.125	1532231.625	602938.6875	676954.75	996910.1875	633202.375	735271.25	418621	776112	894417.625	1099832.75
Dopaminequinone	514695.125	525156.8125	423837.375	573238.25	519701.5938	456550.6875	473796.0625	442331.4063	374690.75	492533.25	462460.7188	493497.6875	460229.2188	418156.4688	462324.5625	456210.625	440315.3125	438307.2813
[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine	5655129	4882951.5	4894528	5501011	5281988	5320257	4747527	3863251	3371507.25	2832910.5	2707156.25	3089082.75	3819902	4193278.5	3684004.25	2849010	3026186.5	2894911.5
L-Valine	275014656	240458096	297204448	297627456	312269728	235400256	331414400	279344288	262882640	276680352	274625184	197173872	244759104	224214736	265684256	268087472	237476608	253980576
N2-(D-1-Carboxyethyl)-L-lysine	525641.3125	591826.375	424645.3438	575104.625	596138.6875	432973.9063	705898.8125	722316.75	439454.1875	1845898.75	1519792	1273645.75	1683180.875	1548375.375	1205627.25	1465886.375	1993116.375	1315186.5
NG,NG-Dimethyl-L-arginine	300116.5	192072.4375	195093.1094	272536.0938	258535.75	291020.4375	319018.0313	318231.9375	297244.8125	2902725.25	3121089	2167019	3189290	2649049.25	2758891	3197163	2884903	2713048.5
N(pi)-Methyl-L-histidine	1809323.75	2018844.25	1606417.375	2572186.25	2718088.25	2218072.5	2698007.75	2696584.5	2218701.5	2015979.75	2104747.75	2030959.5	2393001.25	2032236.625	2198660.25	2273999	2544039.75	2216016.75
Hercynine	2893728.5	2147417.25	1822276.125	23992750	19080376	15997469	20195550	18263632	14152349	54713.38281	0	0	158153.7188	134320.5469	123063.625	146577.75	0	120582.25
D-myo-Inositol 1,2-cyclic phosphate	763337.1875	684070.6875	718031.625	765441.375	661927.5	524811.0625	642258.75	656648.75	728222.0625	558180.625	470838.4063	600988.0625	939478.1875	739646.625	841033.75	1952304.75	1928971.25	1818042
[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	196724896	170984944	172439392	188371408	181922480	187281600	160264608	148420576	149466512	83975712	76187840	73416880	91751640	79199664	79918272	74122696	79862808	72412208
Ne,Ne dimethyllysine	527663.8125	445139.6875	495968.0625	526965.625	470840.2188	558358.9375	390578.4375	545325.9375	571073.5625	6267025.5	6227917.5	5887697.5	6588982.5	5385519	7749343	7095179.5	5426198.5	6020332
N-Carbamoyl-L-aspartate	558044.25	625734.375	370152.7813	548317.875	513197.5938	409632.9688	520966.8438	523215.8438	361729.1875	451881.4063	328603.1875	332122.8438	554711.125	424598.5	357884.1563	503645.625	526286.5	350590.0938
L-Pipecolate	2396083.5	2430502	2353321.25	2540377.5	2325063.25	2139806.25	2790489	2621105.25	1843528.125	1472865.25	1630897.875	1289057.75	1604427.875	1422771.25	1377062.75	1393127.25	1477056.375	1330029.375
Creatine	1570776832	1220566144	1239236480	1402944128	1046632128	1090767872	1276249344	1213670400	1252253824	2629006336	1936678016	2138729344	2398092032	2113104000	1847460608	2197492224	2072734976	2081876992
[PC (14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine	1483221.375	1407313.875	1423555.625	1762636.25	1715265.375	1667747.625	1603892.625	1365470.75	1505493.25	1433295.5	1220269.25	1274009	1791064.5	1586420.875	1762614.625	1707124.375	1397613.5	1737655.375
L-1-Pyrroline-3-hydroxy-5-carboxylate	6632251	7906884	6136740.5	10348446	11039005	10577124	12644375	13166210	10155280	14840886	15894521	13911900	15986251	15120575	18766566	17414722	17854696	17605078
4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol	5117292	4389549.5	3497390.25	5981942.5	5035874.5	4238583.5	5997990.5	5996270	4852890	9546202	7950344.5	5596145.5	11433875	10106236	8862993	8268945.5	8635902	6541374.5
Pyridoxamine	1298661.375	1313488.375	1042648.938	1027199.563	1032093.5	941536.1875	1054665.625	947444.5625	816271.25	978735.625	924781.3125	957005.625	874302.1875	774465.5	790058.4375	970518.125	896246.625	802902.9375
[SP] 3-dehydrosphinganine	80551.20313	92779.99219	68764.9375	101268.0781	49898.08594	80455.21875	109504.4922	111754.3125	90828.07813	2160247.5	1917796.25	1809295.25	1899608.5	1472288.25	1568129.125	1561161	1729410.375	1667497.875
S-Adenosyl-L-methionine	930658.4375	888706.5	801495.5625	468858.8438	447709.25	432456.9375	575642.25	502714.4063	553784.25	1599502.625	1522367.25	1541793.375	1181485.125	1209299.125	1114145	1448050.125	1405693.75	1235197.375
Ergothioneine	173540000	130992344	112672920	144042784	113477480	102150056	59605560	47758696	41056336	0	0	0	332040.4063	358353.8438	286820.875	309687.75	261074.1406	111449.3672
[PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	174449040	153986496	150986128	150413472	145275328	153797744	157345152	141849472	141529600	194963168	179342288	163114272	186845296	161389408	164813616	175691664	177970640	169407072
Imidazole lactate	757706.9375	823617.1875	600249.5	692913.6875	721936.375	537938.125	735041.625	507465.6875	488613.9375	544367.625	553608.8125	465550.125	642316.0625	495336.6875	455837.2813	582686.25	539298.6875	509419.0313
(Z)-4-Hydroxyphenylacetaldehyde-oxime	189442.6719	207446.2031	197524.9063	266929.4063	287429.5	311809.8438	480499.5313	338570.6875	348791.3125	303610.4375	246776.2188	260303.9531	369527.4688	304534.6875	305722.375	335062.3438	309997.75	342676.25
CDP-choline	994239.5	983864	768167.8125	1049379.875	1017887.313	930193.75	925850.3125	944884.375	715013.8125	30216744	25214812	23065220	32171464	25643808	25491702	28320740	26653176	25119736
O-Acetylcarnitine	179424976	176559984	153716368	152052368	154889136	143421872	165672864	122185920	129349728	722451392	669083712	638135552	762306368	718904768	663063936	671375680	827088960	598276544
N1-Methyl-2-pyridone-5-carboxamide	690250.0625	838070.625	628750.4375	956289.5625	983849.0625	716837.6875	954048.6875	720376.0625	916788.875	731043.4375	589002.25	807924.5625	905591.125	893643.625	832975.625	723736.75	846770.875	854513.0625
N6-Acetyl-N6-hydroxy-L-lysine	385121.0938	834457.25	335573.4375	1174849.25	1789399.5	1096424.375	2289618.5	2449400	1834755.125	1261567.75	1380282.875	1172955	1869954.125	2077311.125	1729808.875	2229986.5	1894533	1885857.5
4-Trimethylammoniobutanoate	151606928	129630496	121064344	153849872	130909912	117696624	127082912	128515136	103132144	143138832	97788984	100872736	122088552	106583080	84575392	96456488	90425984	89440248
1-Methylnicotinamide	109288.3047	103781.9141	117387.1172	136444.5781	116544.0234	113533.7109	119084.25	136591.8906	125267.2734	50784.32813	48094.95313	55075.06641	54448.14063	59647.85547	53405.82813	59247.07813	54979.15234	58095.59375
L-Tryptophan	28165536	45657096	30585040	43682464	52471880	36002124	37129476	41426116	37371376	29515370	30314096	27646726	30916640	35120852	32080674	40166664	36180212	38541396
5,6-Dihydrothymine	26610526	21822192	18684630	22016928	22023896	17765516	27973630	25208990	22239488	55703900	44316512	42268036	48214784	44252976	35774060	50869464	45210576	38702688
3-Butynoate	866699.0625	797764.875	692194	766286.625	901021.3125	702718.3125	922795.9375	655029.1875	597398.5	3454555.25	2926103.75	3322104.75	3779203.75	3830262.75	2935040.75	3020952.25	3309350.25	2560322
2,3,4,5-Tetrahydropyridine-2-carboxylate	1935207.5	2109953.5	1597063	1694557.625	1701875	1610083.25	1614991.75	1535449.125	1635904	1720607.75	1495888	1452354.375	1881444.5	1554777.375	1671608.125	1657968	1799330.5	1928220.625
UDP	305209.9688	308110.125	274839.0625	255560.5156	254515.9375	257415.9688	241255.4531	242277.4063	222865.5313	2253318	1819853.5	1697424.625	2018138.125	1941213.375	2057564.25	2190562.75	2315448.5	2093187.625
N6,N6,N6-Trimethyl-L-lysine	15894186	19205772	13281013	15225351	17349372	14105104	16508604	14503407	16265909	120428416	113749712	93435944	142387968	113639648	110483416	123969880	93660800	107176064
gamma-Glutamyl-beta-aminopropiononitrile	1469068.625	2444678	1481663.625	2389397	2681423.75	1918845.5	2747252.75	2342765.75	2463858.25	2578728.5	2024889.375	1846971.75	3452151.25	2258508.75	2520796	2792991.25	2552558.75	3093641
SM(d18:1/22:1(13Z))	304371.5313	352510.6875	278817.9063	271503.7188	259275.4063	275729.125	354708.3125	278565.2813	293315.3125	244131.7813	148011.875	205168.5	235453.7344	180083.8125	198086.9063	216861.875	153698.7969	239402.6875
5-Methylcytosine	262311.9063	299711.0625	259772.8438	323827.75	333850.7813	292784.5938	357377.5938	332658.8438	284278.0313	213813.0156	266351.25	246107.9844	321951.6875	202183.2031	332876.1563	250846.5781	300512.4375	339763.8125
Choline phosphate	29657888	22992704	18681872	17994288	16995980	13101924	27973832	23364030	21293774	233725952	262211696	203696848	216842192	243389424	178290576	278260864	240600464	191167664
Riboflavin	0	97379.89063	154429.0781	118699.2969	266480.5625	243006.4531	244878.3906	129971.4219	287704.4063	97528.08594	87828.55469	90736.36719	335346.3125	240102.625	233415.2656	214727.9219	233508.6719	264544.125
Biotin amide	2692779.25	2354420.5	2148559.75	1810635.625	2042399.75	1294488.5	1041736.875	1493965.875	1534871.375	0	0	0	0	0	0	0	0	0
3-Methoxyanthranilate	807073.5	813992.3125	722068.5625	715103.5	795164.5625	664739.75	810214.875	743601.625	840153.3125	564845.875	502911.4688	561645.125	628191.5625	586213.8125	678066.3125	624811.5625	616552.25	646015.6875
D-Galactosamine_2	363246.375	442060.875	343119.1563	381851.75	396659.375	313480	334743.7813	344960.9063	302204.7188	86949.1875	95468.05469	84013.49219	90560.3125	78479.02344	109330.1563	90901.85938	79115.52344	99899.03906
N-Acetyl-aspartyl-glutamate	0	0	0	116299.5078	107813.2656	91319.21875	94544.60156	110480.3984	78394.82813	79488.67188	70207.59375	65877.91406	157537.2656	163177.0156	135511.5938	214654.2969	195150.2813	216986.125
[FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid	347999.3125	457509.0938	580149.4375	302362.0938	489553.8438	566636.875	393315.0938	487691.7813	707206.25	1524082.875	1233638.5	1327073.375	922791.875	1183421.5	1454225.125	1406991.125	1296688.875	1543361.375
O-Succinyl-L-homoserine	905098.25	932669	702673.4375	1746584.5	1368617.125	1132500.5	3463029.5	3228146.5	2219225.75	6348154	5222810.5	4592614.5	7320338	6117489.5	5454164.5	13968182	11152600	9668679
[FA] O-Palmitoyl-R-carnitine	36640252	27895088	24568682	26828424	26901498	31485452	24373644	24756508	21406474	6113737	5644846.5	6856399	7002366.5	5665290.5	5404601	6146378.5	5197119.5	5476654.5
sn-glycero-3-Phosphoethanolamine	1513179	1198495.75	1407008.375	1291469.75	1148394	1265021.125	1369977.125	1345427	1333494.875	570086.4375	691757.125	936399.6875	477471.9063	589567	746515.125	587276.9375	621686.375	799828.5
FMLP	0	0	0	0	0	0	0	0	0	984292.625	980453.9375	852387.75	1622707.875	1324388.5	1252895.25	1258457.875	1671273.25	1165702.5
L-2-Amino-6-oxoheptanedioate	0	117157.125	178618.9219	112703.7266	48528.59375	157932	133791.9063	172260.875	149018.125	44497.67969	0	184852.8281	0	48138.09375	145149.3125	53358.07422	55847.07422	226160.8438
Imidazole-4-acetate	973505.5	861737.3125	820199.9375	595338.5625	476956.5625	408754.1875	456194.3125	467168.9375	355489.0938	474634.7188	456068.9688	424222.5938	387772.9063	358079.6563	332801.9688	555497.1875	445255.375	395983.875
Acetylcholine	0	0	0	0	0	0	0	0	0	18519952	16943172	14995450	18726606	14741740	14647143	18191408	14937209	15795206
L-Methionine S-oxide	51152700	43200144	42422276	20156862	18657458	16986302	46210024	39270640	35431596	130782120	113050920	93249112	72885520	55160376	58578564	94551032	87676248	72864152
N6-Acetyl-L-lysine	4683759	4104757.75	3229541.25	2614109.5	2484615.25	2448889.5	2648195.5	2553084.5	2128786.75	3792381.5	2861136.75	2348927.75	2832454	2362562	2151510.75	2988669	2945215.5	2266927.25
5,6-Dihydrothymine_2	17707.40234	45690.36328	28954.5	33559.95313	42485.89453	59602.65234	28785.26172	37117.80859	69430.9375	70683.14844	75239.03125	67651.39063	51179.57031	30380.69336	59179.45703	24462.10742	68324.67969	55645.80859
Lactosamine	575957.125	412164.4688	418271.875	630792	498806.6563	419129.0938	2286703	2241974.25	1565443.5	556209	495213.0313	330682.7813	662186	517964.875	374909.6563	1973875.875	1694178.25	1551635.25
O-Succinyl-L-homoserine_2	42037.26563	78160.625	50579.40625	57891.69141	100917.0859	84419.60156	91269.125	90657.0625	71246.32813	150191.4063	133418.3281	133026.3594	137857.5	125341.0234	96998.21094	251296.9219	227910.2031	214661.6563
Ectoine	738835.1875	685178.25	808761	524021.125	666113.5	725294.75	1000759.625	913720.1875	943194.375	1655924.375	1724763.75	1541914	1392757.875	1382305.625	1758215	1788031.625	1853131.625	1648275.25
7alpha-Hydroxycholest-4-en-3-one	4409165.5	5183989.5	2773037	761553.8125	798223.75	875398.375	9495081	7460331.5	8065417.5	4959518.5	3872758	3375225.25	3473864.25	2459696.5	2049225.875	4859050	4368144	4319692
6-Acetamido-2-oxohexanoate	353433.2188	734695	623816.375	713381.8125	732057.6875	662794	1165448.25	1584208.625	1210874.75	928427.25	1104115.125	1057651.25	993091.8125	1168421.375	1182600.75	1930644.125	2014538.875	2064744.125
Urocanate	348257.8125	392663.75	891359	317042	321287.0313	799214	311950.0313	200541.9531	743812.4375	354780.5625	238214.5	678907.5625	423436.5625	338483.9375	773773.875	1457521.75	1076968	1503409.625
Protoporphyrin	0	0	0	0	0	0	0	0	0	1758375.25	1488833.25	1144585.125	1953405.5	1596025	1470116.875	1711154.5	1618151.875	1700131.25
4,6-Dihydroxyquinoline	66005.875	0	59213.91797	107746.1406	179563.0781	102061.5156	665561.0625	493115.3125	590488.8125	263157.5938	242716.8125	232611.2656	79640.39063	95785.27344	96149.67969	125101.8359	232299.3906	102966.7656
O-Phospho-L-serine	0	0	0	0	0	0	0	0	0	385137.5313	337980.3125	401045.6875	385416.6875	349129.0938	324775.9375	369370.5938	417068.2188	484645.9375
D-Glucosamine 6-phosphate	0	0	0	0	0	0	0	0	0	319568.5938	202611.9219	261502.3125	238100.7344	249869.0469	231602.4063	262957.75	250665.0625	214532.7969
Homocystine	0	0	0	0	0	0	206385.25	172643.4375	94859.04688	0	111472.3438	77126.89844	107792.9219	200073.0469	198115.9063	244744.5625	214393.25	114330.3125
Deacetoxycephalosporin C	0	0	0	0	0	0	0	0	0	327174.2188	273127.75	253142.9531	229994.3281	186669.2031	205603.125	242358.2344	238032.7344	221328.375
CTP	0	0	0	0	0	0	0	0	0	445635.4375	405429.625	342743.7813	354426.9375	474593.1875	525350.875	514581.2813	486058.1563	482204.2188
Maltose	0	0	0	0	0	0	0	0	0	399816.1563	375126.8125	320039.6563	394727.6875	364284.4688	291251.3438	453306.9688	341958.25	304443.0625
CMP	0	0	0	0	0	0	0	0	0	678558.25	840295.5	706671.6875	884722.4375	906061.8125	600266.0625	784941.5625	632724.4375	597823
N1-Methyl-4-pyridone-5-carboxamide	0	0	0	0	250685.1094	77332.85938	388143.9688	361332	324061.9063	0	0	0	0	0	0	0	0	0
Calophyllin B	0	0	0	1455049	1735921	1611338	4030601	3123295	6345711	2395559	1764756	3297360	363869	322072	599230	1541665	897553	2049108
Glaucarubolone	0	0	0	0	0	0	0	157113	115547	2153067	1811981	1530255	2174305	1844549	1700665	2055459	1881492	1491795
Ala-Lys-Asn-His	0	0	0	0	0	0	83855	0	86326	452609	581703	481288	493483	402578	364233	434010	452314	417682
[Fv] Desmosdumotin C	763110	741633	659251	27123352	21601156	22560264	794265	860949	889236	26258458	22109646	20222636	25593610	21885048	20920740	15055188	14954757	13945789
Glu-Arg	0	0	0	0	0	102176	0	0	126446	0	0	0	0	0	0	0	0	57943
D-2-Amino-hexano-6-lactam	511653	497693	401407	408171	421867	367929	564648	494008	400968	1817591	1705441	1207085	478834	408760	492463	424125	373776	513592
1-5-diazabicyclononane	127072	184695	146747	113889	115535	154063	146645	106588	156626	1046498	1223336	972510	185290	131924	159265	149027	142013	167750
Methyl cinnamate	1786301	1833488	1534793	341876	262916	238581	231941	151715	172258	235674	234144	203067	153211	242790	176922	479974	398986	353449
2-monooleoylglycerol	1095433	723100	685763	858492	694948	753678	649596	844595	793122	337553	557694	207491	281491	285171	273814	587634	289367	513536
Daminozide	0	0	89256	502921	452091	450901	1900737	1466942	1732293	1684122	1586730	1882413	352756	251588	345880	826516	635617	963057
DL-Methionine sulfone	0	0	0	0	0	0	59990	70195	0	397581	417498	332008	279962	316730	327855	410257	388516	324102
Hexanoylglycine	300166	395422	455649	579810	654371	487118	647758	537794	560590	821185	621076	767945	769932	628137	539544	660131	563670	554638
Urethane	0	103470	74946	0	110324	84078	0	102182	70760	182799	235330	149147	212815	129511	180647	205590	195802	219272
[ST (3:0)] (5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triol	168093	98875	114311	264289	114866	137943	177053	105486	107650	1330640	1085128	947279	1007497	662849	897970	1054386	999674	1046212
Bis(2-ethylhexyl)phthalate	107840576	99174624	74196152	167651584	156066080	148337712	115141944	126416208	103684104	204682256	178028720	158095536	195615664	174639232	178783504	161417376	144452016	146312640
a Cysteine adduct	469609	392240	254912	1226033	1216517	632634	1490487	1074693	884859	274362	190059	133301	505202	372628	245160	490527	379535	235812
Tetrapentylammonium	1040927	1010482	839989	1727593	1276252	1486930	782104	710174	627331	75074128	69205400	65649192	23682192	22574416	19838204	21125160	20472558	18965246
[ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol	1247172	1295131	1019860	1575461	1628332	1365552	1180678	1209128	1018183	1251735	950841	892120	1150146	1174452	821566	979008	922256	1071311
Lys-Lys-Met-Pro	50409	88933	69339	141223	179990	207193	0	27123	0	149927	183994	165711	85283	221372	221977	0	0	58095
3,4-Dehydrothiomorpholine-3-carboxylate	629112	841464	692684	1599068	2056171	1840370	995807	1109342	1153374	315489	300804	350413	559016	539041	669190	516576	518746	614108
Medicagol	20982516	26591928	16577289	34140204	30882374	30059244	25931442	27907506	23739022	36890840	30643556	28809890	35242160	31836640	33373672	34608884	28827718	29053812
Arg-Leu-Asn-Asp	0	554350	611872	1112973	1263541	1959730	899210	902721	1328962	0	0	0	0	0	331225	0	0	0
Leucyl-leucine	411062	238948	243031	212265	310832	288416	359478	208521	177745	283184	211621	258504	304993	324689	300165	239321	223078	251536
LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z))	1474936	1618741	1418551	1245941	1026413	953370	864172	888803	776631	8472924	7121922	8055071	6476851	5296030	5681333	6278660	6613682	7190548
Dasytrichone	2902441	3024196	2316154	14695866	15166760	11716895	53163976	39038904	41504448	31533056	24182296	26959268	4370964	3452684	3786536	11108598	11249087	10936922
a Cysteine adduct_2	10943724	16043790	14327902	26990824	31999508	31150814	31289884	44499184	37308020	2823537	4265670	3676658	6389659	8214939	10207231	6634287	10070502	9960006
Cys-Met-Tyr-Tyr	462630	431314	421775	2641895	2682648	2134229	0	0	0	839768	703213	646789	1486220	1494035	1469614	219213	193350	220428
[PE (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	17455934	17023924	15411648	12863917	12032077	14144465	11892718	10938820	10558869	83078168	76721904	77109680	74964568	65558148	63633760	70197408	66263208	70085136
Asp-Cys-Cys-Ser	319346	251217	213664	422567	458956	387516	1413497	1449914	1283090	927253	900104	848339	1537926	1018966	895558	1285749	1389476	951510
LysoPE(0:0/22:4(7Z,10Z,13Z,16Z))	5902040	6146136	5519091	4698366	5055140	4595901	4168551	4046944	4026248	32226144	30042080	31394264	27177896	26434840	26532562	28518050	26943534	27112370
Casein K	515396	728511	795223	867531	1087534	1351652	565324	658755	668703	416629	406990	590683	741033	623036	1008813	584309	548470	790079
3,4-Dehydrothiomorpholine-3-carboxylate_2	264538	334675	533905	678948	791965	1437916	592952	496249	810769	161912	119322	220568	290718	253676	421733	218069	281428	402589
N-acetyl-(L)-arginine	330410	419857	359954	408116	589065	380488	603159	684808	615061	534654	434705	599070	535838	457004	463266	716976	611403	695834
Asp-Gly-Pro	331730	208418	209295	761242	751160	689843	1042797	1007763	799443	631373	473876	508458	882850	604184	612177	724649	709433	671224
1-deoxynojirimycin	425236	377384	336342	540428	577674	464968	283831	423043	378864	632405	816820	690261	442078	502638	474250	439257	446993	385795
Met-Met-Val	18024574	17236836	14566587	160013472	149242496	118364632	359011968	319318496	290856608	61197504	45894940	37608956	108596808	91382688	85361712	204681712	188679568	201866368
Phe-Gly	436340	737718	939182	863146	1149251	1424980	415219	734377	978708	243827	276413	318736	376144	495383	548251	323799	396843	375612
(-)-Salsolinol	0	0	0	0	59054	0	90707	0	0	0	63732	84634	63192	0	69480	0	68097	71158
O-Acetylneuraminic acid	1709122	1368427	1123908	3369354	2785639	2238462	6266135	5407981	4522331	2040685	1704086	1465703	2202385	2296560	1685076	4048259	3720306	2807390
beta-Citryl-L-glutamic acid	984806	800465	749325	1663122	1190054	1311355	1526228	1425486	1404434	167414816	161245616	130608120	191041072	171481248	152345040	177023104	162168400	143494240
Epinephrinesulfate	102227	0	0	166941	197885	133420	316924	305823	191642	0	0	0	82057	54533	64244	81214	85039	95303
[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine	35304268	35716176	46694132	32445870	38865160	45705024	35980624	32307456	39416984	34754276	32545654	23074592	33513398	30130512	42337040	34520376	36674656	44769112
Asp-Asp-Gly	440066	299823	218754	454007	415570	265920	477478	427521	279611	8910595	8384915	5955645	8169140	8027023	6536315	9847227	9298133	5731819
L-Lysine 1,6-lactam	745766	653189	596804	2098521	1709110	1753469	5947978	5263082	4784746	2809699	1963429	1936411	809007	672790	628988	1122641	1175368	1182085
[SP amino,tetramethyl(4:0/18:0/3:0)] 2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol	827657	748923	523078	297873	354290	264783	999977	838128	1035070	639852	589322	544257	339382	403290	494977	663743	603677	622659
N-succinyl-L-citrulline	664426	1085394	450533	3978766	4801975	3574972	9752833	8353131	9388352	1989479	1417425	1410505	1083780	918035	993339	1720381	1487680	2016068
Tris(butoxyethyl)phosphate	1980875	1523284	1623624	2053624	1836985	2094453	3275980	2201020	2788713	2391830	1822354	2070919	1734795	2160238	2102487	1665029	1709503	1855893
Gly-Pro-Ser	103132	307249	208566	457138	621320	422974	1018734	1242208	813581	410084	393490	237279	659134	461364	673056	659011	706547	670294
Thalicsessine	4943629	22284598	8391404	35253660	49467132	32797236	44314072	62951204	50831588	36537532	41454176	35118672	51558740	55388756	56195408	63749484	59204020	73620744
L-thiazolidine-4-carboxylate	5859874	9732159	6106577	15507637	21499966	15240579	15333585	12377182	14801046	5856346	5096017	4995252	18496900	14951753	17278666	13796206	13456812	16481832
4-PIOL	710734	551931	610576	508988	489400	536438	517213	497112	444762	525192	478162	477013	523546	398993	522653	510264	516592	440898
Pro-Ser-Ser	1534307	1374721	1202110	1406527	1311380	1305355	474478	626645	746967	478549	483519	483615	601700	456753	391395	675596	535974	548899
[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene	3273768	2252070	2217745	2825726	2735583	2070589	3122360	3225245	2469492	2939107	3077807	2285976	2954766	2182477	2416834	2887504	2809571	2586382
Ala-Asp-Cys-Ser	964485	984091	963554	985016	988495	918149	951018	933909	864158	3629262	3762637	3598786	3744937	3687727	2860208	3680765	3544181	3406102
Glu-Glu-Glu	0	0	161567	0	0	132272	0	0	122784	222625	217995	347511	186726	265117	350489	254270	300876	305629
Slaframine	6503340	6017557	5556315	6363274	5758263	6447434	5799339	4370162	5348110	3467283	4037519	3009512	5386855	4506982	4794511	4315068	4886228	3832473
N-(3-acetamidopropyl)-4-aminobutanal	75027.75	67684.03906	67587.60156	62441.80078	61881.60938	56465.05469	80737.0625	71491.70313	50003.04688	195463.7031	190004.375	172128.7031	85417.24219	64481.49219	134026.3594	161640.5938	216353.9219	206603.2031
Cyclo(deltaAla-L-Val)	779500.75	636839.3125	746798.625	580029.625	692825.9375	633719.1875	587234.375	502618	535708.375	639570.625	609412.9375	557423.625	481105.2813	476540.1563	664694.5625	572238.9375	602139.9375	484167.7188
Phenylethylmalonamide	793716.4375	1372968.625	1451347.75	1588078.375	1960966.75	2866703.75	790341.0625	1343809.375	1739457.875	238626.5156	422545.5313	449869.25	608612.4375	923851	980028.5625	554823.1875	573543.875	990987.6875
Ala-Leu-Lys-Pro	536195.8125	487669.2813	372157.4375	419842.125	515107.9688	428499.9375	618904.1875	510525.0313	466697.5625	1368313.625	1184615.5	1168970.75	1493695.625	1453591.375	1400429	1497006.5	1172630.25	1318194
N-ethylsuccinimide	3197620.75	3051348.75	2994325.5	3781392	3683521.25	3379147.75	5129713	4140609	5189757.5	4739441.5	3489154.75	4002617.75	3644912.75	3101358	2848879.75	3523055	3326817.25	3490504.75
Elaidiccarnitine	37291208	35331092	33946856	37920396	32589658	31541910	29375022	30814488	29387132	5406363	4085449.25	4414734.5	5143006	4781499.5	4494035.5	5314823	4637079	5114815
Homoarginine	43551.03906	36198.49609	30997.94531	71136.89063	86944.96094	63637.35938	185458.0625	166511.9844	173388.5781	118069.1406	103284.0703	111615.4844	115768.2734	110079.1094	101049.0078	121619.2188	90775.1875	123482.3594
Lys-Val-Val	912735.5	1657013.25	1526489.125	1577966.75	2196529.75	2530402.5	1198086.875	1276395.625	1683763.25	386548.4688	470859	564529.75	682797.6875	928406.375	918232.3125	614288.6875	808453.1875	999430.6875
Asn-Leu-Asn-Tyr	15756575	11424476	11511656	16047370	14525220	15110763	13668970	12322742	13167937	1607947.5	1679298.125	1103045.75	2782781.75	2450560.75	2256617	396424.0938	340828.75	346962.2813
5-guanidino-3-methyl-2-oxo-pentanoate	497481.375	761344.5	842223.3125	1294893.375	1500482.75	2089607.25	653581.4375	969313.3125	1404219.125	982286.375	1274718.5	1397525.875	2120356.25	2728295.25	2748293	1743592.375	1827068.375	2094055.75
Glu-Thr	2059444.75	1646152.875	1307628.375	2219107.5	2004047.5	1923611.375	1912185.75	1866826.25	1399660.875	2368301.75	1834468.75	1520447.5	2012302.875	1524992.125	1785334.75	1866974.375	1651877.5	1782832.375
Leu-Lys-Pro	23622442	17923112	13397881	17385180	15092963	13346228	18216552	16768835	14331170	5788592	5709399.5	5046968	7784210.5	5680029	5415814	6155395	5724910.5	5025729.5
N-(octanoyl)-L-homoserine	1019281.375	791465.6875	728943.4375	819869.125	674366.0625	653952.1875	962407.9375	800186.25	789218.6875	2648177	1805184	1620325.75	2010434.125	1711784.625	1685358	1725890.125	1812071.5	1943512.25
N6-Methyl-L-lysine	117514.0469	97344.82813	178251.4688	150062.9531	100869.5547	229282.4219	114545.2109	111643.8828	194745.5938	391524.4063	330982.9375	582230	382405.625	272315.4688	385627.4063	385331.5625	334470.9375	414605.8438
Thr-Ala	6585523.5	5238532	4646797	5310641.5	4745071.5	3807911.75	5220227	4854513	3898776.25	73361008	63784828	52747032	79839224	68292176	49551648	70780936	58772324	55976196
Lys-Val	11123116	9936453	9990933	10619162	11004947	9987087	11632040	11474184	11001009	36157740	31457320	35329316	35381744	33675412	30940104	36132908	28188400	33377036
N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate	357847.1875	535968.5625	270380.625	529301.5	718172.875	475134.8125	764054.5	568905.125	813162.4375	316712.9063	309795.7188	253673.3594	716203	516809.0938	458261.375	585383.8125	499826.8125	600942.625
[FA amino(11:0)] 11-amino-undecanoic acid	512452.0625	432903.5938	456317.1875	442265.1563	420014.8125	336931.9688	525719.0625	439513.2813	518986.5938	428814.4063	524252.2188	335649.2813	389374.2188	366601.875	418341.2813	529232.25	457219.25	440662.5625
Arg-Asn-Pro-His	147376.3906	191178.2344	227816.0781	172869.8125	184857.4844	155439.6875	165969.8281	141144.375	163840.2656	580130.9375	730525.75	796515.4375	614065.4375	665029.25	615611	629889.8125	693184.9375	809459.25
Tributyl phosphate	2717355.25	2637639.25	2421600.5	2362398.5	2241203	2484478.75	1948894.375	2621673	2126669.25	1646282.125	1755842.625	1807471.125	2197288.25	2384258.5	2018844.625	2216091	1921804.375	2531702.5
Leu-Pro	25561608	27509408	20247572	20247246	20337562	15602889	17086616	19697658	17033108	18747956	19687212	15304182	16745509	17808062	15275667	17962238	15357764	16112915
1,2-dioctanoyl-1-amino-2,3-propanediol	0	0	0	0	0	0	0	0	0	0	0	0	0	159334.1719	0	0	186484.2656	148523.4688
1-deoxyxylonojirimycin	241297.6406	231038	282701.625	167306.7969	219478.5625	234239.5469	190281.5156	205031.9688	201467.3281	4350904	4563208.5	3317803.75	3740363.5	3744055	3264032.5	4159465.25	3634798.75	3679217
Asp-Pro-Ser	463744.5313	1506850.375	1577791.5	541219.125	1403085.625	1855304.5	824307.625	3727192	2924347	140633.75	918467.0625	1222185	378163.1875	940064.5625	1342066.875	674510.3125	2244787	3183494.5
Tetradecanoylcarnitine	1206705.625	1052247.125	1179720.25	1313147.5	1356012.5	1134554.5	1261021.625	951884.625	934869.5	708500.625	725460.3125	598013.3125	773900.5625	666043.6875	582573	595643.8125	675630.1875	482152.7188
[SP hydrox] 6-hydroxysphing-4E-enine	500761.9375	581943.3125	435930.9688	429540.2188	471662.0625	466764.5938	603189.8125	421330.3438	290496.4375	552960.8125	222458.625	325681.4063	675750.25	352465.6875	382171.6875	943275.1875	956344.875	781468.3125
Methyl 2-diazoacetamidohexonate	3560618.5	3189998.25	3374398.5	2983252.75	2903888	2663716	4339636	3352051.5	3550561	0	0	0	0	0	0	0	0	0
1,6-anhydrous-N-Acetylmuramyl-tetrapeptide	996437.4375	812795.4375	714942.1875	781027.875	596855.5625	701315.5625	292946.5938	199720.5156	174110.1563	0	0	0	0	0	0	0	0	0
Cyclopamine	4854864	4342895.5	3836713.75	10477169	8257435.5	8206945.5	7086612.5	6567519	5559617	4591700.5	4124868.75	3949899.25	35057404	35511868	29577750	6369102	6384913.5	5872939.5
Pro-Arg-His	553635	466168.1875	433011.375	549060.5625	544640.9375	393890.75	673325.8125	640147	431458.0938	748950.625	575164.125	445860.4063	621696.375	679639.6875	510912.3438	682892.875	589084.375	622779.375
4-Hydroxy-4-methylglutamate	612815.4375	577099.75	473594.4063	549783.5	611607.875	448378.4688	474149.4063	489279.9063	498547.875	647336.375	562586.9375	607284.5	628093.75	621070.3125	626263.9375	727414.4375	757669.4375	725303
Fructoselysine	323847.7813	444799.25	541851.6875	1034743.5	1236610.75	1430991.125	2110471.75	2717925.25	2776785.75	736838.75	955121.625	1252141.75	1059224.75	1564052.375	1517158.875	2847005.5	3245929.75	3355967.25
[FA hydroxy(9:1)] 4-hydroxy-2-nonenal	1306562.5	1108705	1073473.75	702606.0625	734659.625	644504.75	690648.375	725826.3125	1146064.875	497920.25	472655.1875	614449.625	672530.3125	570330.75	829934.25	629689.125	552350.1875	524674.8125
[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene_2	4421804	3662150	2792353	4115471.25	3401090.75	2774088.25	8720293	7663551	5563799.5	9255776	7283348	5898965	6482644	6205297.5	4815881.5	6000792.5	6606878.5	5201538.5
3-(Dimethylamino)propyl benzoate	785297.625	542963.0625	432537.9375	487797.2188	484252.5625	503302.125	592031.0625	476951.4063	488486.1563	528120.4375	0	456143.4375	1135839.375	985086.5	765131.875	846431.625	969983.5	1042337.938
Hexanoylcarnitine	0	61768.71484	0	49822.24609	33354.64063	32214.87109	0	0	0	324957.8438	317611.5	376902.5938	261939.1875	259052.4844	303947.0625	347537.125	308861.7188	289228.1875
Hydroxybutyrylcarnitine	1291373.625	1147509.75	1123230	1255035.25	1113671.375	811737.625	978696.625	849289.75	847618.1875	1826850.5	1630488.125	1362340.875	1892942.375	1617603.125	1645531.5	1790180.5	1579468.875	1689505.5
[PC acetyl(16:1)] 1-(9Z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine	605017.375	546298.9375	598658.8125	435205.0625	587910.4375	315879.3125	1146367.625	935417	1337335.25	2930124.75	2783600	2947679	3237593.75	2571631.75	3027864.5	3010343.25	3251750.5	3073784.25
L-Homocitrulline	818898.6875	606409.1875	595948.875	633914.4375	621438.75	585526.5	577774.5	470834.8438	408144.2188	0	0	0	0	0	0	0	0	0
cis-5-Tetradecenoylcarnitine	303213.375	204585.0313	355744.0625	335238.1875	295927.5938	235363.8281	260263.9531	244021.3906	277516.7188	391915.75	368015.125	313944.25	516334.7813	310251.1875	338751.4063	304591.75	442171.25	333193.625
Thr-Cys	572522.375	632857	492524.2813	433141.3125	354651.9688	463139.4063	1123587.375	1282751.75	1242584.875	4134486.75	3339338	3253196.25	2224910.75	2125571.25	2095729.125	3584654.25	3264765.25	3281469.75
N-Nonanoylglycine	718784.4375	598957.0625	728385.875	678815.125	713199.4375	455837.9063	604248.5625	477298.9063	590032.8125	659622.625	514339.0313	558671.875	505368.5625	498281.9688	599047.0625	478957.125	385008	381240.9063
D-Pipecolicacid	523005.9063	689756.5625	563174.3125	796913.9375	935071.125	655462.5625	782901.3125	804091.875	858472.375	886993	758790	751297.75	965498	1003012.688	875283.625	800597.3125	815854.5	885265
Ile-Pro	13393134	13639135	13508253	12041312	12513939	11391172	14246802	11917554	10697328	12243756	12164815	11189561	12630891	10047133	11887509	13719285	9899654	10974542
[FA methyl(4:1)] 3-methyl-2-butenoic acid	501404.25	567334.5625	482062.4375	496228.75	331972.0313	317686.7813	426700.9688	370315.7813	390949.5938	1120515.375	925965.6875	969355.6875	943648.6875	842859.5	841334.6875	1098931.75	862031.625	853454.5
Cerulenin	5058248.5	5298694	4470709.5	3823649.25	3383235.5	3062481.5	4378245.5	3701958	3249236.75	1137491.625	1086410.25	1014495.938	1175882.25	1235171	837193.375	1066239.875	971378.375	806143.9375
Lophophorine	550538.5	804366.25	370390.875	308507.75	376792.5938	405526.5	1296062.875	1207642.375	1078895.75	547568.5625	395031.5938	434195.0313	373498.25	0	0	449892.9375	460389.8125	417932.0625
Bendiocarb	317418.875	141911.5625	123937.5625	254698.7656	313289.8125	192291.4531	642799.3125	599922.3125	543104.1875	339479.7188	292911.6875	214849.3438	475309.7813	289975.6563	320039.9063	397716.9375	291707.75	298080.7188
Indoleamine	67641.21875	157906.6094	178626.8438	155848.8594	161726.7031	128251.2266	65174.9375	131316.1094	0	92277.27344	178617.6406	79914.36719	46491.69141	85072.125	66973.73438	173340.4219	63120.67969	183158.5156
N-Decanoylglycine	1201267.625	853086.1875	913584.75	800712.0625	503196.5625	602965.8125	2149445.75	1905005.5	1761866	922514.875	850993	1256296.625	964012.0625	647308.8125	738585	1429485.25	1065497.125	782013.3125
psicoselysine	339066.875	230215.4531	430623.6875	890318.8125	533709.875	1052066.875	1781554.5	1456752.75	1902861.125	693643.375	520388.3125	936378.625	1245660.625	755702.6875	1150758.25	1918753.375	1337352	1970785.25
O-Butanoylcarnitine	1453181.375	1379940.5	1378705.875	1866085.625	1271278.25	1368812.375	1467152.25	1140233.25	1585219.75	1595731.125	1839454.375	1405273.25	1848317.75	1751554.75	1636555.75	1742011	1501360.375	1635543.625
N-dimethylethanolamine	336939.4688	257581.5469	308370.5	327936.5938	313495.0938	321207.5313	341013.25	242653.7188	284209.3438	271614.9688	232544.7813	216305.3281	295436.5625	242950.0781	240096.8906	301242.4688	283017.9063	243188.6094
N-Heptanoylhomoserine lactone	225243.5156	273232.4375	254585.6094	210176.6875	189372.875	265786.375	375806.1875	364451.9063	529609.4375	454404.375	330859.0938	418664.3125	375994.25	355667.5313	322950.125	422916.9688	333712.4688	413012.9688
Stachydrine	83301576	97464176	81091632	56850016	62490456	58625060	52503988	47512976	44125644	1673132.75	1624290.125	1712901.5	1747764.25	1565319.5	1969273.375	1756321.125	1618606.125	1733107.625
5-Hydroxytryptophol	479774.9375	588937.25	459032.75	425185.9688	464043	502323.5	793847.625	805440.1875	776008.75	638510.625	671534.6875	616331.375	628881.125	599767.6875	643009	737972.1875	770607.875	700863.75
4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester	295609.9375	258368.7031	255264.5156	432085.7813	332451.5	316471.1563	550545.375	529141.3125	504675.875	335801.0625	248237.4531	297280.2813	343592.375	327805.25	447089.875	339007.625	401351.9063	331114.75
Leu-Ala	18249040	16077104	15143194	15184181	13758571	12241340	14718360	14644082	11069757	500386.5625	508788.9063	377136.2188	411889.3438	274614.9375	442345.125	516469.2813	540743.9375	387746.75
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate	231725.8125	187583.8125	146329.9531	417651.1875	293909.7188	263349.9063	687986.875	679533.9375	543594.4375	550774.5625	448921.0938	395735.3125	593138.75	524086.5	448859.8125	1229294.125	1115556	997948.9375
Retronecine	535404.875	371987.9375	350660.9063	300702.6563	259042.5	237459.3125	233467.9063	282509.1563	227335.2344	143307.5156	68046.33594	112525.0625	67795.24219	77612.10156	112396.7578	41725.71875	81324.40625	118865.6641
L-Indospicine	461741.0625	569216.25	707415	616888.25	563172.9375	937992.25	326721.9375	370139.4375	469015.0313	117364.2031	159929.7969	292465.2813	340839.5313	374870.4063	395582.5313	275950.9688	289410.1875	363101.875
Lys-Asp-Gly	499762.5625	419259.3125	471393.4375	306630.625	337266.7188	392737.8438	378151.625	329642.6875	308595.25	436586.0625	446410.4688	413456.2813	366074.25	417082.5	393161.2188	375545.4375	353634.875	355053.2813
PS(12:0/15:0)	4138111.75	3807088	3636287.25	1170156.875	1227595	1246239	6658806	5964639.5	6363792.5	3675160	3511783	3619159.25	2454527.75	2230364.75	2991191.75	3914824	3498171.25	4248133.5
Hypaphorine	118841096	117543552	114179192	108618192	101588656	90291504	101933512	99052656	80034232	2618093.5	2450086	2036090.375	2827685.5	2290357.25	2384804	2873219.25	2394238.5	2750443.25
O-Propanoylcarnitine	19072460	24199782	16108024	16208854	16585518	15650405	15120475	18396684	13928633	10959239	9706523	9111225	11591743	10557429	7651970.5	11245827	10887575	9338404
Ala-Asp-Gly	62533.71484	74724.39063	57054.73047	87589.02344	44423.85156	86865.1875	57097.75391	49744.35156	48223.05078	393402.6563	350400.25	356798.5938	370036.1875	436651.3438	391366	382875.875	411877.6563	344180.8125
Slaframine_2	30977122	34105076	24460952	25966272	28459102	20917782	28924874	24467588	21437784	21010332	19020786	15507095	19541702	21444880	16388835	18270042	17380982	18369030
Hexadecasphinganine	87513.88281	88809.0625	108571.9063	41319.41797	33713.3125	38548.98828	58234.44922	53914.35156	45214.6875	434952.2188	344638.5938	428694.0938	169600.1563	157119.0625	181293.4531	162772.7813	112769.7031	126873.9453
Ala-Pro	297068.625	323785.4375	344440.25	270171.4688	300387.5313	253602.9375	297847.4375	267499.2813	334179.5313	298131.5938	315690.25	424149.9688	318550.25	307432.875	422196.3125	464966.2813	322550.8125	394820.4688
CTAB	1513893.75	1600337.875	1488160.25	498475.25	565833.875	445755.4063	319897.125	324212	375258.5938	4388354.5	3646718.75	3608809.75	499428.8125	569280.0625	517520.75	590714.125	580879.0625	570760.5
[FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone	65147.24609	100775.3516	48868.16016	41924.85938	62119.33203	41584.34766	136437.8906	98557.84375	115793.4297	110184.8359	118217.1016	103111.1094	119346.7031	86445.32813	47849.42969	103701.2891	63895.82422	116934.5391
3-nitro-2-pentanol	3054683.75	2715740.25	2228746.5	2293178.5	2031310.375	1587199	1564245.625	1546434.375	1499111.75	2330222.75	1840666.5	1934113.375	3116950	2101631	2210608.75	3183319.75	2325680.5	2438843
Homostachydrine	1310778.75	1648140.5	1207580	1418988.25	1296409.875	923258.9375	925446.125	1061892.375	991980.875	0	0	0	80404.72656	0	0	0	231376.375	0
Asn-Pro	10597408	9571390	7218390	7117868.5	5830699	4409653.5	6443947	5456502	4100751.25	458959.625	338162.2188	337857.7188	396171.625	368274	325522.4063	385445.7813	389045.875	355057.7188
N-acetyl -D- glucosaminitol	902544	1148299.375	802151.5625	1001162.688	907708.8125	734700.5	885415.5	856677.5	738625.625	1098859.375	835637.1875	610071.5	772240.3125	797540.0625	644584.375	861654.8125	772961.4375	787627.8125
Val-Pro-Arg	475080.6563	630324.0625	667930.5625	244139.7813	303570.9375	339106.5625	253428.6719	193693.8594	230090.1719	125685.625	147256.5938	183919.6875	420456.9375	411908.0313	437865.3125	489798.25	530899.6875	550468.875
Glu-Lys-Val	453019.0313	315657.75	383989.9063	254869.2031	250151.6875	278537.6875	328223.6563	262408.375	396555.625	1745970.5	1769938.875	1868247.75	1628743.125	1554153.375	1490190.375	1931920.625	1703585.5	1738749.125
Pro-Arg-His_2	615065.0625	695979.5625	502976.4063	599921	538608.4375	532124.25	749014.25	597344.9375	446254.125	684173.3125	462295.0313	482503.375	701288.5	460618.625	515722.1563	665616.25	558603.3125	574661
N-acetyl -D- glucosaminitol_2	499631.75	544325.0625	409459.4375	315900.8125	327396.8438	327731.5625	288630.6875	305859.3438	279946.8125	2122538	1878876.5	1992848.125	1860088.375	1655426.25	1532052.625	1976688.75	1788053.125	1727912.625
S-Succinylglutathione	230837.5781	237763.0938	208664.375	703564.625	817412.4375	729780.875	367573.7188	455273.1563	410721.2813	1267581.375	1052844.125	951296.6875	2266135.5	1585437.625	1517337.25	1956342.625	2033819.375	1661230.375
N5-acetyl-N5-hydroxy-L-ornithine	223546.625	425402.25	320715.9063	595522.25	651518.9375	373766.6563	777383.4375	815373.0625	647937.625	1114703.5	994368.9375	882956.75	266680.0938	290692.9063	288929.4688	652471.5	471371.5313	588038.9375
[SP (2:0)] sphinga-4E,14Z-dienine	1107287.5	923238.1875	919369.3125	333171.4063	490158.875	604918.1875	622805.75	813932.875	619696	496295.0625	699612.9375	643787.875	668427.375	780231.8125	824779.8125	913341.8125	1051754.625	803702.4375
Sanguinarine	113278.0234	196717.4688	148467.25	137192.7188	150701.2344	134647.6406	179034.375	176797.25	172115.9063	317215.6875	251687.0469	229418.5469	241527.6875	199861.0938	197750.5938	220214.0781	237466.0625	200028.875
Ovothiol disulfide	591667.9375	670791.6875	515252.6875	421127.4063	383206.8438	412099.4688	117167.8359	117523.2266	113924.2109	0	0	0	0	0	0	0	0	0
Ala-Leu-Thr-Pro	177292.0938	201609.9375	205199.5781	167574	202515.8906	140043.6094	324685.4063	358226.4063	325296.9688	316481.5938	317606.5938	357276.3438	348668.75	299278.4375	322076.2188	321726.2813	349649.8125	329759.0313
Leu-Asp	265207.0625	162255.4688	182015.2656	241471.8125	174969.2031	156943.625	219583.25	184216.3125	123138.2656	836469.5	611979.3125	731967.1875	799673.4375	554876.375	571556.875	765672.25	790844.625	632602.8125
dihydrocapsaicin	345076.7813	446970.4063	337803.8125	119510.7422	0	0	1416915.125	1144503.75	1171718.625	1028263.813	725697.625	568073.8125	666222.25	722423.8125	647940.25	955212.125	888018.75	723085.0625
5S-HETE di-endoperoxide	783107.4375	652131.8125	621799.4375	948222.25	856201	1070310.875	843346.25	1104433.625	800466.5625	796449.25	411236.3438	345709.8125	0	0	0	877906.5	1162888.375	811148.9375
[Fv] Homoflemingin	829953.4375	741331.125	683267.375	704783	931922.5625	668315.6875	572773.375	382422.25	390094	226424.375	181469.4688	194182.8438	291007.1563	288236.4375	452107.9688	407424.0938	627139.0625	495612.25
L-proline amide	191954.9531	310480.6875	324332.375	385241.1875	321821.5313	360428.9375	556885.5625	551580.0625	568829.375	474785.25	413162.2188	481221.5	215463.3438	212424.9844	318522.1563	480312.1875	404979.125	449146.125
7,8-benzoflavone	1077614.5	964013.375	974984.9375	1113218.125	1226679.75	1112276.25	1294314.375	1200006.5	1352687.25	1540727.125	1776496.125	1018461.313	1687733.875	1524720.25	1443369.75	1619576.75	1058010.375	1518933.625
[FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine	2477147	1987792.625	1597573.875	2642868.5	2187299.5	2384978.75	4690254.5	4814740	4224463.5	4522146	3987958	4056250.25	1651256.5	1798355.625	1761369	4550939	4900403.5	4529194
Leu-Ser	0	84880.29688	70858.30469	0	0	0	65021.52344	86611.66406	84503.78906	99073.42188	146318.9844	134539.1406	74536.17188	86342.03906	101051.5156	137683.0469	90601.875	134008.0313
Thiomorpholine 3-carboxylate	363292.5313	176361.4844	145185.1094	246486.4063	148275.9688	99255.58594	563289.9375	438214.75	327526.0938	1324359.5	1032880.563	959299.625	1441344.75	1222848.125	837363.0625	1202094.875	1209347.375	961440.875
Val-Gly	4450164	3895503.25	3935158.5	1741836.375	1353929	1197432.25	1309534.75	1149124	1105177.375	1502288.25	1105800.125	1091759.75	1542602.125	1258497.75	1263547.625	2431127.25	2430141	2451665
2-Methylcholine	749350.375	703933.5	729686.375	472651.125	390352.3438	293914.9375	481196.5625	355932.2188	399232.0313	455029.4063	365169.7813	396924	318634.6563	237048.5625	257780.9063	277681.5938	283215.0938	254198.2188
indole-3-acetonitrile oxide	527169.5625	461482.0938	329798.4063	221231.3438	208153.8906	196593.5	1691699.875	1440841.375	1187861.25	2014464	1811128.375	1537916.875	1704394.625	1359521.875	1255847.75	1645550.5	1331206.375	1249583
N-acetyl-demethylphophinothricin	197890.6094	472007.9375	204199.5469	593581.625	713250.5	239175.7969	394586.2813	236183.8906	271684.375	384377.5938	0	192257.125	278731.9688	275648.5313	255144.8906	506989.8438	295625.2188	467186.75
Isovalerylalanine	0	70944.9375	0	0	0	0	0	76056.9375	0	60288.08984	0	67233.49219	71791.71875	0	63083.79688	0	68875.83594	75100.23438
Succinyl proline	72154.75781	94256.05469	62532.5	182100.3125	203457.4063	72729.39844	101439.1016	160000.6406	66633.61719	106356.2266	68846.78906	55743.43359	90763.73438	97384.91406	92380.90625	119402.0547	100839.7188	86830.33594
(+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol	261811.5781	292293.5625	336484.3438	231901.1875	90350.92969	133572.1406	912591.5625	597624.6875	792851	574723	537401.25	542205.25	515668.625	514535.375	522442.9688	398090.875	582699.4375	466595.75
PS(36:2)	3045478.25	3270228.75	2556313.5	2898169.5	2711757.5	2350465	11187698	9227631	8830078	4140980	3740621.25	1137803.25	3907566	3922423.75	3166077	4714484.5	4202666	3521790.25
Chelilutine	1061027.75	1648939.375	1067751.75	725818.875	633742.25	529842.1875	1115135.375	1158849.25	849676.6875	2538328.25	2374752.75	2160349.75	804495.5625	983972.75	749031.9375	2694332	2067768.625	2532585
Pro-Pro	74184.03906	100038.6406	87545.1875	62580.94922	129635.9141	93259.13281	571059.8125	649270.1875	667692.8125	379480.125	337180.6563	323602.4375	402580	429678.8125	470089.9375	441795.9375	428099.1875	428966.8438
Casein K_2	0	77522.5	56141.34375	74193.09375	61274.82031	64746.34375	100946.2813	90196.64844	155159.9531	78213.625	94393.0625	84981.45313	0	0	71337.24219	0	70623.86719	73562.07813
Deoxyvasicinone	50530.22656	83685.27344	48493.73438	0	32317.87109	0	205054.625	155811.9531	180427.8281	264450.4688	243764	230340.7656	302087.25	226242.4844	210595.3594	212598.9219	221428.1406	219043.5156
N-Ethylglycocyamine	211183.9063	214924.3438	194016.6406	166140.4531	160594.4688	129698.0391	324407.25	285277.5313	242829.5156	165442	161162.125	79608.51563	186792.625	121633	131802.5781	208692.4531	200557.375	223469.0313
3-Methylcrotonylglycine	228905	120155.7422	99762.00781	0	93273.89063	111151.0313	115287.0547	115941.5156	162534.0938	142178.1563	81231.0625	92030.45313	100882.7734	85553.26563	100433.6641	129954.0547	79177.14844	104240.2656
Octylamine	11226802	9493993	10038484	3955458.75	4184760.25	3704754.75	7814736.5	6620763	5959860.5	1576124.875	1552634.25	1395283.5	3828990.75	3100907.5	3272662	4796639.5	4813573	4829731.5
Glu-Met-Thr	2245287.75	2895700.75	1865634.75	745469.5	673546.6875	398044.5625	1925671.75	1989396.125	1012838.5	3954062	3905721.5	3253088	813515.625	916332.5	649174.75	3337275.75	3438807.75	3191496.5
beta-Carboline	2022537.5	2101413	2206549.25	212787.5781	123411.2266	199632.875	907422.375	923894.5	921865.625	369019.4063	484177.3438	572405.3125	448634.2813	520132.4375	403458.5625	413969.0938	352474.7813	328191.375
3,5-dihydro-5-methylidene-4H-imidazol-4-one	296829.7813	315727.3438	247486.4844	94419.63281	100323.1328	201950.8125	977328.5625	874607.125	821082.875	533712.75	447119.5313	461686.7188	695223.125	583580.6875	890926.875	633334.5625	671856.375	618780.125
di-n-Undecylamine	2545799.25	1908285.875	2410272.75	7409522	7052151	6977830	1798139	1577043.125	1928293.625	54453476	53353384	57717932	62823512	54531464	49624608	56869460	47575292	49772156
Thiomorpholine 3-carboxylate_2	0	0	0	115379.375	0	0	340080.875	266213.0938	212869.25	887923.125	648763.4375	512600.25	1009855.063	720002.9375	618783.6875	977321.125	867643.0625	596378.125
Thr-Cys_2	0	8203.5625	0	0	10478.61621	0	44110.46094	33624.85156	62152.65234	66005.59375	70214.3125	63605.25781	63915.01172	61749.4375	60544.48047	69550.38281	62547.89844	79635.39844
Arg-Met-Asn-His	143593.5469	321521.3125	221993.0781	176091.8594	182600.2031	231406.5938	671188.75	488546.7188	579482.9375	0	0	0	0	0	0	0	0	0
Gln-Leu-Lys-His	0	0	0	0	0	0	0	0	0	0	70302.85938	55077.68359	69412.35938	48951.59766	58500.46484	187199.2188	206846.4531	158450.0469
L-a-glutamyl-L-Lysine	0	61809.98047	112743.8281	0	0	61095.93359	0	0	121020.5469	621583.1875	650687.6875	545507.875	580407.6875	662043.75	501912.5313	554664.5625	682687	552065.125
[PC (16:0/3:0)] 1-hexadecanoyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine	215977.3125	0	0	0	0	0	325396.6563	0	0	687912.8125	368963.8438	0	0	0	0	326232.8125	0	0
Bis(glycerophospho)-glycerol	0	0	0	0	0	0	0	0	0	2472881	2085863.5	2040491.75	2173483.25	1913486.25	1813807.375	2098562.75	2151250	1991900.125
Ala-Gln-Pro	0	0	0	0	0	0	349079.1563	291539	290913.0625	0	0	0	0	0	0	0	0	0
cyclo-dopa 5-O-glucoside	0	0	0	0	0	0	0	0	0	2127275.25	2155678.75	2019768.25	2472674.25	2305649	2219191.75	2353836.5	2214684.5	2131230.5
Lys-Pro	0	0	0	0	0	0	0	0	0	340302.4063	406225.8438	283288.5313	0	0	0	98917.71875	0	87091.625
Leu-Thr-Thr	0	0	0	0	0	0	0	0	0	309016.0625	171658.1094	162016.3125	0	0	0	205596.1094	159313.5156	163129.5781
Asp-Leu-Ser-His	0	0	0	0	0	0	60982.91016	58135.80078	64119.19531	0	0	0	0	0	0	152879.8281	79363.52344	134246.5313
Asp-Gly	0	0	0	0	0	0	0	0	0	588875.8125	596521.8125	554784.625	564259.25	571959.3125	432158.5	489706.6563	476422.6563	452500.3125
Met-Asp-Gly	0	80743.25781	0	0	92826.15625	88064.19531	179453.8125	188237.3438	175412.75	0	0	0	0	0	0	0	0	0
Gamma-Aminobutyryl-lysine	0	0	0	0	0	0	0	0	0	485888.3125	393077.125	398781.6875	0	0	0	82893.48438	171704.9063	79250.10938
Ala-Asp-Asp-Gln	0	0	0	0	0	0	0	0	0	822396.4375	624908.4375	518457.625	620282.5625	357252.0313	331706.3438	775967.5	532392.75	528486.5
Leu-Gly-Ser	0	0	0	0	0	0	209185.2813	284543.8125	227166.6094	0	0	0	0	0	0	0	0	0
N6,N6-Dimethyladenosine	0	0	0	0	0	0	0	0	0	0	107670.7734	112283.3516	262787.2188	228883.4688	324444.0313	330726.9688	362939.0938	679639.4375
N-Ethylmaleimide	0	0	0	0	0	116932.25	0	133869.4375	0	0	221666.0938	447536	492934.4688	643775.3125	640985.1875	237955.3906	241179.4844	340127.2813
Met-Trp-Trp-Tyr	0	0	0	0	0	0	322623.0625	318730.2813	191442.4688	0	0	0	0	0	0	246113.5625	233222.1719	236520.8594
N-(2,3-Dihydroxybenzoyl)-L-serine	0	0	0	0	0	0	0	0	0	11937808	9005959	8669032	9723582	8436822	7808382.5	9267845	9095001	7840449
N2-Succinyl-L-arginine	0	0	0	244234	232415	234249	302645	324230	281673	0	0	0	205441	88904	206143	0	196987	79015
gamma-Glutamyl-Se-methylselenocysteine	0	61455	0	0	68478	52844	452250	467306	351877	82244	74187	63284	192666	176756	155614	473874	512115	456281
[ST (20:5)] cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)	0	0	0	430133	606045	281673	316890	287499	280486	0	0	0	369264	0	0	0	0	0
[PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	1116983	1323077	747642	1285799	1238940	1275412	563986	555079	508349	2137878	1490887	1688116	1814966	1837725	1681241	1518225	1489055	1676797
2-Dehydro-3-deoxy-L-rhamnonate	632035	550607	771679	1692890	1378588	1224289	2503731	1511900	2008838	621156	612454	587869	797693	1161099	908883	1814678	1848332	1404297
LysoPC(22:4(7Z,10Z,13Z,16Z))	646815	402532	391624	477178	398675	542526	334415	413321	306958	4067711	3678808	3106538	3595252	3338069	3147541	3664682	3146777	3146401
Linatine	613249	551060	469220	5291807	4706741	4113245	11577127	10124604	8028520	2109640	1510978	1303996	3287695	3231482	2538863	6756800	6132359	5951355
L-1-Pyrroline-3-hydroxy-5-carboxylate_2	6995924	8213966	7320056	13889266	12470774	11009528	16542020	15471708	14037119	5078979	4680678	4833260	7490128	6630433	6572496	7638505	7359421	6648087
PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))	12422479	11735990	10095872	14622011	12342518	12313212	9779953	7241161	8466096	5345253	4642078	4723600	6439492	5702569	5083922	5668652	4745596	4537770
2,3-Dimethylmaleate	1260842	992019	1082281	2981835	1845446	2071186	3647138	4274083	4978264	1619233	1592562	1217949	2619288	1832947	1814668	4897650	4751588	2764482
[PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	3056302	792543	2601996	2863823	2723552	2653692	2382952	2566284	2316162	1663601	1400382	997561	1250609	1464278	1085202	1623967	1231405	1380701
SM(d18:1/18:1(9Z))	3193009	3570825	4158482	3725305	4203116	4394774	3243831	2959272	3790871	2783852	2521507	1867699	2250946	2131886	3027781	2587810	2770993	3954673
PC(22:4(7Z,10Z,13Z,16Z)/P-18:0)	1073347	793611	742051	978653	1042247	785196	824179	653144	631811	2079670	1698939	2031914	2304096	2353151	2300724	2160511	1732083	2063281
Imidazole-4-acetaldehyde	184580	276674	268095	255972	348084	364002	206612	299877	409180	202010	281026	307729	218761	389837	378116	204030	386787	395063
[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	1730080	1639270	1575099	1795400	1697380	1549276	1293495	1205429	1364430	1269001	1307712	1344882	1851895	1461863	1953258	1736016	1820443	1590864
Acetone cyanohydrin	252815	211940	186954	224714	171514	176357	267178	290637	157456	542685	520466	367013	461338	442779	418563	523623	426854	384770
LysoPC(17:0)	4564544	4250588	4797695	5683274	4959102	4821739	3834998	4144662	4248375	4859915	3807239	3537475	5425100	3881453	4284933	4190238	4422729	4413398
LysoPC(20:4(5Z,8Z,11Z,14Z))	8200100	7348545	6643973	7423060	7241075	7363322	4804648	5297906	4437313	33158408	29468080	33636628	31903996	28635518	25829856	32302716	26351260	24993790
[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	8428534	7163419	6669648	9020465	7445290	6757208	5379244	5802447	4818208	8036106	7076668	7527074	8185128	8499323	6851125	8501164	6995888	6468194
4-Aminobutanal	1227613	1113110	1043657	1828524	1615867	1626525	1765370	1580724	1815509	1958041	1669604	1996128	2263246	1784021	1722841	1778904	2082904	1684861
[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	55914392	54109764	48983860	59091788	58615416	56705756	43064244	41878436	39078592	113019696	98597368	103521192	119352896	119360544	117560344	103068672	111547248	100049280
PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))	4435645	3728070	2986823	5182180	4812711	3181315	2593883	2359793	1952712	1295839	1051857	745803	1621436	1537533	1629098	1159050	1431552	904534
[PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine	4977416	4809585	4853334	5323484	5463862	6328315	3843349	4158509	4596928	4392379	4487359	4836592	4755751	4346106	4510510	4756451	3740789	3896994
N-Acetylputrescine	13833974	12634666	9423095	19569026	17739680	15669083	31043394	29565600	29217634	57641560	53339572	46446764	52488888	48349984	46339084	59282100	63311032	49340032
SM(d18:1/18:0)	551184	703004	463579	477266	494962	390800	578071	494790	442315	709093	460874	502173	676602	748537	587624	666805	565866	586732
[PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine	921447	820727	827444	962268	892381	880202	618312	468342	569644	354872	306124	272197	353213	302596	400658	307786	332740	409530
PC(22:2(13Z,16Z)/P-18:1(11Z))	727492	420228	488629	864136	871955	389151	468638	748954	0	1180076	983596	810995	1471446	1137280	1077843	1095683	977855	969890
PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))	3712103.5	3822392	3273504.25	4302634	4263131.5	3339102.5	2700468.25	2505221	2226279.5	984141.25	742046.6875	640020.3125	1649205.625	1628710.875	1251535.875	1149205	1038010	1039756.563
[PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine	2314014.75	2081596	1957616.625	3457127	2885723.25	2856807	2180085	1985573.625	1693271.125	870856.625	0	598767.5	1215139.375	1000265.25	989895.9375	820989.6875	692512.9375	494882.125
[PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	18103190	15944914	16812740	18826728	17418686	16890016	12631700	12659355	11671392	10200293	9203081	9700607	12047646	12130994	10910207	8911517	10967145	10142438
N-Acetylindoxyl	42046440	44613976	35794276	58055480	70628064	53080472	58711760	47644788	55679688	25450032	20214342	21534164	38348940	28265924	28720608	29347534	27719062	26088400
LysoPC(18:1(9Z))	31633034	28354608	27446418	32579112	31983856	35255704	28202120	28567272	25538880	43675944	39177220	39219552	43903840	36152032	36778816	45146624	37299180	39104716
N-Formimino-L-glutamate	252002.4375	263903.375	314620.9063	297646.875	370789.5625	499815.5938	200371.2813	252036.3594	247936.4063	207536.9375	310786.1563	318291.625	350314.0938	610588.4375	513706.1875	292746.4063	431199.0938	476140.25
PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z))	6489465.5	5534515.5	5096470	7137559.5	6537018.5	5638355.5	3746891	4340147	3628714.75	1389056.25	1535638	1781634.5	2921802	2945590.5	2793117	2048956.375	1862515.25	1901624.25
[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine	1282250.75	971682.1875	712267.5625	1312201.875	1249086.375	752227.5625	1144856.5	858350.4375	616337.5	4201578	3837672	2984188	4609878.5	4352379	3091978.25	4328220.5	3600566.5	2585426
[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	72487216	72639808	65782840	70040352	71757968	70749800	62898692	64228308	59315020	27097238	24241320	22770410	25228908	26095340	26121598	24833350	27573022	24773856
LysoPC(O-18:0)	1837866.875	1453580.875	1380401.5	1900301.25	1808261.25	1673074.375	1538209.25	1494193.625	1235021.375	2274770.5	1777252.5	1766429.375	2272433.25	1882927.125	2265057.75	1929105.25	1774478.5	1709293
[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	9131527	8245163.5	8573132	8649402	9000866	8087349.5	8364474	8508324	7618293.5	13217852	12178980	12111248	13854764	11410661	11138419	11288596	13711235	10989917
SM(d18:0/24:1(15Z)(OH))	672178.8125	534995.375	557628.125	0	0	0	1213705.5	1226929.625	1217972	3560482.5	3806694.5	3380757.25	2895854	2902983.25	2677019.75	4290863.5	3369309.75	4018540.75
PC(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))	852196.125	785959	761725.0625	1120248.875	841903.875	847028.625	812632.375	845087.125	0	2449633.5	1944550.125	1826607.625	3026213.5	2126245.25	2233222.25	1943045.375	1762942	2101914
[PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine	3846568.75	3321757.5	4089884.25	3815061	4047584	3476824	4172892.5	3520028	3648401.5	3535903.75	3910727.75	3440499.75	3784356.75	2994880.25	3799258.75	3519348.25	3589129	3741676.5
N-Acetyl-aspartyl-glutamate_2	151883.7188	194059.6719	153056.875	306037.5	290086.6875	234027.8906	478193.1563	364600.4688	268755.5313	0	0	0	0	0	0	164863.2969	0	0
[PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	3985580.75	3361160	3537692	3924038.5	3461316.25	3207532.75	2453394	2478511.75	2422344.5	3093953.25	2767634.75	3020419.75	3919195	3657869.25	3260619.5	2913622	3269916.5	2663967
PC(16:0/P-18:1(11Z))	3013219	2902976	2573135.75	2842576.75	3539674.25	3409861	2974431.5	2925332.75	2512145	2079307.375	1322212.25	1304733	1657374.5	2300304.75	1775030.875	1562910	1897824.375	1626794.5
N2-(D-1-Carboxyethyl)-L-arginine	840694.5625	699094.25	491575	662899.25	749567	465350.6875	578146.125	582840.9375	460414.0625	494088.375	425637.7188	345053.6875	423834.9688	464800.9688	329152.75	399669	425723.375	296808.3125
CMP-2-aminoethylphosphonate	1312646.375	1192845.875	1040030.188	1329980.375	1320883.625	1128348.5	1162195.375	1077030	1156845	579568.75	589798.8125	754571	550143.9375	674439.125	679317.5625	579724.8125	531282.5	493809.5313
L-Pipecolate_2	21562.53125	21923.53516	27606.08594	24467.80859	25056.63086	28448.38477	26801.49805	31296.5293	29798.17969	131260.7031	118156.1875	132432.2344	119800.9688	116983.375	130486.4844	135826.125	122845.5313	143886.9844
Betaine aldehyde	243329.7656	162500.9063	87741.61719	161512.2813	271127.6875	196615.2031	273110.8125	108309.5469	105850.0547	649202.375	498729.0313	613033.5	662115.875	629183.125	564910.0625	579824.875	706961.375	576163.6875
SM(d18:1/22:0)	779710.375	833363.1875	643105.4375	633791.375	904675.0625	718538.5	816571.3125	861883.0625	802171.75	604664.5	555184	404345.2188	437462.3125	509517.4688	445192.4063	558366.375	528986.4375	433051.4688
Indole	747401.0625	1068675.125	657019.9375	893332.75	1069443.625	967482.75	759322.625	953700	843753.875	839810.4375	786875.1875	547597.875	786182.5	870367.9375	692915.125	1019952.25	713367.125	832616.5
4-Guanidinobutanal	94030.05469	116796.0313	88024.46094	105828.6563	126654.5	117125.5078	124807.2813	123125.2578	133570.6094	86486.40625	114525.6328	104470.4141	105970.0234	114429.5938	121881.4531	127458.5234	139559.0781	99015.39844
5-Guanidino-2-oxopentanoate	749746.4375	724892.375	947223.4375	701946.6875	733034.125	1130457.375	990169.5625	894481.3125	989275.25	763688	627030.5625	799175.5	908180.375	755698.3125	783326.0625	873687.5	731250.5625	1056636.625
[PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine	3407670.5	3112868	3009243	3183661	2893887.25	2925130.75	2679450.25	2771481.25	2126250.75	2675291.25	2370390	2410151.25	2881754.25	3279248.5	2847239.25	3293652	2955108.25	2747199.75
[PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	15357183	12723115	13782322	14516486	13303874	13597713	16621954	13861824	13664656	48645436	42628816	36464984	48594660	39752552	40567456	40036392	45954376	40731156
[PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine	1152442.375	1255264.75	1028099.563	1415598.375	1225521.875	1356084.375	1151894.375	1141712.25	881773.25	1721123.875	1750576.125	1625352.125	2373479	1844244.75	1386425.625	1705417.875	1386704.25	1578041.25
N-Carbamyl-L-glutamate	314485.5	246629.6719	242807.0781	120430	243121.3125	253170.5	304681.2813	215952.2188	254066.9531	2775815.25	2739579.25	2738059.75	2410030	2402564.25	2284328.75	2564048.25	2638544.5	2334633.5
[PE (16:0/16:0)] 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine	1410541	1214363.125	1109019.75	1025360.313	885934.1875	897148.5625	1104000.625	1004018.125	963107.9375	289774.7188	232749.3438	247442.5	249884.9375	241356.5469	261676.625	351504.1563	318179.2813	274931.2813
Indole_2	1310581.125	2096028.25	1642907	1687828.75	1791655.375	1580069.25	2562001.25	1653689.5	1918462.625	1084981.25	1345551	1044795.688	1385460.25	1620821.375	1590094.625	1657036.75	1093319	1166689.25
N2-Succinyl-L-ornithine	151183.4844	143265.2813	129707.5	187131.8594	192678.2813	203515.5625	162721.3281	221997.6094	132440.6875	397573.875	299319.4063	327207.75	401921.2188	381104.5625	347284.625	369315.375	344948.125	380318.4688
PC(18:0/P-18:1(11Z))	0	0	0	0	0	0	0	579173.8125	0	6624823	3890071.5	3911252.5	4549018	4397936	4041779.5	3389635.5	4659149.5	4038901.25
N,N-Dimethylglycine	2601997	2387949.75	1801583.75	1916678.125	2286894	1690848	2626418.5	2021167.875	1758319.375	3126433.75	2288003.5	1937091.75	2559524.75	2532475.5	1956596.25	2621038.5	2656941.5	2101840.5
Dethiobiotin	296397.875	327559.8125	277574.75	203938.6563	308198.0625	184336.6406	236571.0781	212507.0781	252436.9219	423765.9063	288155.9375	302586.0625	354252.625	299723.4688	297327.4375	320535.3125	326620.5313	294598.5938
Guanidinoacetate	590134.625	487998.6875	458911.1875	693799.4375	609991	474920.4688	894821.6875	650271.625	562129.25	915767.75	623857.75	675811.6875	865189.9375	679493.4375	544472	785288.0625	819127.5625	643747.1875
3-beta-D-Galactosyl-sn-glycerol	632621.75	444465.5313	417603.25	486257.4063	517841.125	357841.25	574432.4375	668888.375	678041.75	0	0	0	0	0	0	0	0	0
Isopyridoxal	1015480.75	1226257.375	911832.875	893889.0625	1054121.125	923400.5	1038831.375	929820.8125	847145.25	1254511.75	1090683.75	962651.75	1119668.25	939212	1057761.75	1043116	1060249.25	1229104.625
Hercynine_2	32575934	33630396	28654706	19724856	18452034	18449686	19847942	21208610	19463532	260574.7969	194948.0313	177815.3594	196272.1406	88093.28906	157376.7656	189513.75	167941.0938	194153.4063
4-Imidazolone-5-propanoate	274035.2813	316621.5625	289576.75	332414.875	382995.0313	290693.9063	381580.5	316299.0313	233192.6563	2256851.5	1879433	1721321	2022825.375	1838641.875	1719308.375	1955470	2037895.125	1617239.375
Phosphonoacetaldehyde	473055.4688	439744.0625	415462.875	515843.0313	325142.1875	573865.8125	457572.7188	411355.3438	458891.9688	1016081.375	977528.4375	885250.625	927940.125	946073.375	661335.4375	1328844	1010185.938	752747.3125
[ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol	645513.9375	666722.4375	621662.8125	370847.3438	305024.625	241198.3438	1175687	1001072.938	1147530.125	665738.0625	750290.0625	684772.3125	670549.6875	590208.4375	578911.5	931725.625	994822.1875	926804.3125
[FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2Z-pentenyl)-cyclopentaneoctanoic acid	1017477.313	848361.6875	852423.375	1036828.938	883395.75	924261.5	2436441	2453566.25	2038418.875	2997863.75	2067849.375	1797315.625	1801933.75	1711976.25	1359634.125	1808929	1916175.875	1626571.5
[PC (15:0)] 1-pentadecanoyl-sn-glycero-3-phosphocholine	2057673.875	2548326.5	1550671.625	1555593.75	1735483.5	1980666.5	2311263.5	1366386.25	2063295.25	1514573.625	1915859.625	2225146.75	2232363.5	2151167	2403227.5	2107247	2388456.5	2160428
12-OPDA	483731.5313	319616.125	249084.6875	287563.0938	287523.25	275121.8438	1196555.875	1512602.875	976271.3125	953023.5625	765761.8125	553204.5625	462870.2188	476151.375	595493.4375	512740.9375	718989.75	578344.9375
O-Acetylcarnitine_2	34168.40234	56203.66797	42436.15625	71348.64844	72265.07813	64568.00391	184041.2656	216324.9063	171104.8281	65220.54688	60989.73828	62784.54688	85794.82813	64681.88672	69677.97656	129150.4922	192681.4219	104808.2578
PS(18:0/18:1(9Z))	4598479	5069304.5	4118145.75	2600637.25	2295749.75	2030959.75	7667586.5	7991071	7788870	5777859.5	5363238.5	5620278	4198229.5	3679496.75	3511657	5648183	5538701	5400729
3-Hydroxy-L-kynurenine	0	58018.54688	0	0	0	0	265924.7188	199685.9531	159261.3906	423867.9688	470743.75	267681.25	371443.1563	317683.4688	360589.4063	721087.8125	736335	643890.9375
[ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol	1086353.625	950195.125	846001.6875	492541.8125	232407.1719	253718.2656	2417457.75	2067481.5	1916367	1775501.75	1382150.375	1306533.875	1013994.75	831313.9375	682637.75	1462048.125	1588961.375	1093075
Indole-3-acetamide	1457398.75	1199358.875	1148231.375	877342.125	0	0	5960279	4190615	4309954	4682727.5	4153900.25	3401432.25	5747503	4532285.5	4480405	5212601.5	3780829.5	4395184.5
Carnosine	74156.38281	101686.8828	100993.1094	73451.34375	39655.64844	44584.63281	55330.92188	0	49697.09375	3040430.75	3125185.75	2613772.5	2744687.75	2414738	2234211	2916663	2535756.25	2686494.5
2,3,4,5-Tetrahydrodipicolinate	0	0	0	0	0	0	0	0	0	315054.5313	294923	210304.5	246608.4531	332866.3438	216446.0313	200662.0156	392137.625	253321.6094
N-Acetyl-aspartyl-glutamate_3	0	0	0	0	0	0	0	0	0	1432304.125	1142467.375	971946.3125	1235750.75	1252888	989316.0625	1231550.625	1367013.875	1193401.75
CDP-ethanolamine	85799.59375	141878.2344	53657.82813	0	75259.20313	67300.67969	74070.07031	75345.11719	67777.09375	594727.375	498066.125	479410.4063	496942.5938	601583.5625	479155.6875	570677.6875	526294.5	609486.5625
CDP-ribitol	0	0	0	0	0	0	0	0	0	285521.75	257452.2656	252064.7969	316998.625	368190.0938	270683.6875	301586.1875	245939.9219	323095.125
[SP] Sphinganine-1-phosphate	0	0	0	0	0	0	0	0	0	2173504.25	2460858.5	3011282.75	3591711	2404782	3413859.75	2724628.75	2454159.25	3002705
N6-Acetyl-N6-hydroxy-L-lysine_2	0	0	0	0	0	0	463248.4375	383779.4688	421046.8438	308948.5625	317297.1563	297290.0625	0	0	0	0	70596.875	0
(S)-Norcoclaurine	0	0	0	0	0	0	210524.6719	263553.2188	209993.6719	824369.9375	897823.9375	794249.875	570487.9375	543621.9375	499752.3125	811915.0625	725185.4375	858601.3125
[SP] Sphing-4-enine-1-phosphate	0	0	0	0	0	0	0	0	0	7392948.5	7039277	7095228	9878593	8138480.5	9792490	7757401	7694778.5	9058960
Dihydroneopterin phosphate	0	0	0	0	0	0	0	0	0	188629.5938	143141.7969	153431.6875	278440.875	117649.2891	154045.3906	373763.7188	338452.4375	343768.875
N6-Hydroxy-L-lysine	0	0	0	0	0	0	55977.66406	64906.65234	35429.38281	265379.4375	317075.1875	300841.0625	153818.7344	124052.9453	65971.89063	271056.9375	255131.7656	341425.4063
Diacetylhydrazine	2080839	3125720	3555921	3622453	4827321	6526762	2685526	2689142	3717936	4689491	6689688	7781285	11079006	13686505	15334232	8549451	8996552	9882840
2-Phenyl-1,3-propanediol monocarbamate	271785.0625	226993.9063	181744.4219	597862.6875	321195.3438	281440.4688	645884.125	500203.4063	678576.6875	719133.25	548851.8125	667308.1875	858377.5625	620900.1875	622768.0625	673231.625	501387.5625	539874.25
Anthranilate	13750444	9573290	7325511.5	9255443	10433719	7666097.5	9992723	9011228	7485589	3425093	3118353.5	2848232.5	3053212	3036721.25	2785687.25	3468319.5	3134360.25	3167370.5
10-Hydroxycarbazepine	409745.6875	314393.3125	327220.375	435940.2188	305162.375	177310.0938	0	307136.4063	188739.5938	0	0	0	171683.4844	205802.6875	0	0	0	0
1-Nitronaphthalene	1794127.5	2327432	2494208	902215.9375	864947.5625	953072.4375	7588695.5	5859782	8062222.5	5945761.5	5221575	7104736	8183804.5	6392094.5	8439605	5401469.5	4977498.5	6686809.5
Leu-Asn-Ser	0	0	0	173781	466061	369492	736483	868383	636895	0	0	0	0	170337	328794	0	139868	0
3-(ADP)-2-phosphoglycerate	0	0	0	272178	146412	118406	88385	74024	139794	220655	226583	262500	376953	386394	318974	364186	345876	307128
Asn-Tyr	0	0	0	289251	247226	255266	695604	669690	580383	0	0	0	147216	226747	157223	490727	344995	406957
Tazettine	4520756	3943142	3404776	340131	335210	338502	402029	286001	319354	0	0	222886	0	0	0	989210	889485	883442
N-stearoyl histidine	0	0	0	0	0	0	0	0	0	469890	606991	1071986	442266	576346	771095	411686	556218	740104
Fructoselysine 6-phosphate	0	0	0	0	0	0	0	0	0	312386	417166	337789	432768	305790	344184	418154	436072	393266
Lys-Asn-Gly	51663	0	0	0	0	0	0	0	0	585771	629048	494321	523940	444650	399115	447286	512759	487386
[PC (19:3)] 1-(10Z,13Z,16Z-nonadecatrienoyl)-sn-glycero-3-phosphocholine	0	0	0	0	218651	0	393054	0	0	11718384	11752420	11471853	11333046	9399662	9443342	10265736	9603166	10691846
Alatanin 2	102899	207672	211302	873699	882931	840891	0	265317	283243	382609	351380	326713	580765	754996	692597	478796	655289	603657
3-Butylidene-7-hydroxyphthalide	952099	895352	742734	4037243	3125031	2745280	1425735	1110547	692420	3020736	2537545	2342016	2867730	2748491	2676676	1930094	1989786	1813332
Erythrulose 1-phosphate	93711	0	0	0	138217	0	166741	0	135982	690359	620097	598603	838849	709000	682158	930141	1086898	1067318
ZAPA	73649	70783	86404	373858	385629	345480	476566	400412	455277	206141	226053	243483	324333	350892	404076	505683	391107	401786
p-aminobenzoyl glutamate	0	0	0	309377	226480	230313	582459	465964	423757	266051	214486	199233	437167	384085	419723	457407	406071	332874
alpha-Methylstyrene	483864	588886	316393	290493	283082	235594	600435	350281	528698	213296	339324	212074	321175	198174	275804	352587	366746	360024
Codonopsine	0	0	0	106054	0	109486	269247	189283	196156	0	0	0	0	103802	0	121269	132405	101664
Asn-Asp	111020	63866	55959	110534	0	87662	41745	50403	40369	307237	210049	200953	228131	206824	193052	206590	194878	227141
3-methyl-1-heptene	759501	713340	339679	870578	829922	834116	615386	658744	592176	1275155	1127632	840036	1298711	1117785	788683	692000	856058	974410
Boc-Asn	0	0	0	0	0	0	0	0	59680	528178	494320	492649	459161	489454	426707	766399	729392	803670
LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z))	5299399	5279647	4953516	4266592	4096296	4235115	3347230	3290667	3575667	15865479	14514289	13990860	14218790	13786798	13232914	13434741	12795116	13988013
[FA (8:2)] 2,4-octadienal	878536	788590	688706	632098	750390	557915	771461	373854	323000	299840	248432	202367	291931	288260	589809	456034	646892	358573
Val-Asn-Asp	360974	356220	263840	1398050	1229572	968101	1818450	1619501	1216872	1410285	1220282	960855	1880799	1738031	1489239	2082658	1553002	1506557
DMNT	2490067	1807516	2244600	1151866	1030908	1211756	1052319	884372	1020691	317407	399216	318937	841050	820641	966219	1183797	1013217	875152
LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	3802682	4098457	3610553	3310375	3504571	3195761	3128253	2312369	2573025	9642623	8945659	9227852	9492610	8413280	7706840	8723199	8090929	8688689
Ala-Asn-Gly	0	75307	0	348091	411813	319618	518628	633967	411550	266523	210314	170382	315173	334297	285965	434268	360840	382955
Perillyl alcohol	9219604	7691078	8514926	5054999	4837021	4043579	5142754	4518546	4348734	1959282	2123344	1440248	3209430	3015280	2820452	4165076	3499883	3878269
Ala-Asp-Gly_2	284921	416363	612253	800482	901161	1157432	1042932	1097293	1031657	310911	364831	351128	462765	620605	549822	426469	487700	516173
1,2,4-Trimethylbenzene	1928406	2134233	1701740	974260	873763	926419	1845333	1813491	1569884	421970	360190	363221	800213	643432	904729	1345299	1354144	1016676
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-α -D- ribofuranosyl 5-phosphate]-D-ribitol	175283	138830	160039	253642	268583	188968	134806	92613	116662	584843	444188	422715	625103	432219	516912	414566	401944	481083
[FA (14:2)] 5,8-tetradecadienal	22987212	22884722	20662864	13709573	13542070	11041922	11196411	11363492	11123218	5253030	4231832	3724154	8660962	7672257	7186057	9595936	8990743	10654736
PS(O-18:0/22:4(7Z,10Z,13Z,16Z))	1134886	921407	1202247	376505	898167	397815	1079211	951270	749931	4964390	4618752	4814330	3926829	3086324	3056191	3954540	3970369	3592484
Urethane_2	64839	67428	64371	59094	76756	70025	32423	91715	75919	147782	189330	138454	160072	181988	161970	137360	184261	157197
3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene	26557966	24988536	24531370	14099378	13965762	12494844	20603096	20513304	17266470	6659459	6068465	4553378	10574564	9416467	9454670	15463477	13616906	12062678
Ile-Met-Met-Thr	0	356009	174284	2139684	1956733	1558129	3962893	4008550	3855685	733229	686873	573820	1379628	1285236	1157395	2830065	2698975	2834176
N-palmitoyl phenylalanine	461443	513678	499007	230048	146898	249376	731188	593628	510280	313996	240885	322850	254657	250118	281885	305063	286670	298011
SM(d16:1/18:1)	9809378	10574865	12665933	9138967	10905392	12767083	8725680	8290850	9816330	6538047	7433252	5209063	7414623	6687468	8617040	7259610	7864736	7787261
methiin	1266101	1719777	1216153	2125364	2408986	1818126	2159739	2023901	1658071	2043957	2327506	2392949	2491494	2163178	2575008	2389072	2793086	2392201
Ac-Tyr-OEt	423769	487901	463773	190004	331373	195194	192825	356372	441923	816622	609062	625066	617503	725541	650346	1052997	941854	793847
PS(38:5)	5318950	5344961	4954510	6280486	5851273	5969949	3692360	3627868	3804619	6933932	6248250	6499667	7675224	6928820	6841445	7238560	6100202	5557660
Arg-Asp-Asp-Gly	207219	306859	207104	219360	179465	197867	169839	208164	172840	1883036	2148050	1653993	1798888	1898243	1607656	1531914	1958403	1739951
[PC (16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine	4289454	4418712	4142687	4842903	4769249	4372219	4403637	3828819	4196942	4581355	4142913	3673871	4919450	4657301	5020346	4146536	4816816	4255595
α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate	233241	189485	193997	211243	194330	224615	819221	787408	789992	471407	461486	442613	732402	610263	567823	1358035	1472570	1407424
Thr-Ala-Asp	1242156	846937	915703	1540913	1286409	1369088	1118671	1368628	1125040	579809	621025	473818	865014	522157	677427	844251	479446	637677
SM(d18:1/14:0)	6951007	7293943	9033485	7156055	8230438	8884038	6371218	7780363	6929379	4955301	4435202	3606728	5360959	4064864	6563439	4735743	5204858	5852254
Fructoselysine_2	957525	1114056	581435	2535515	2101811	1671573	4331029	5162362	3010205	1255251	1034689	755131	2072183	1924095	1353751	3413249	3225206	2583326
Leu-Leu-Pro	743354	616341	585019	788787	851758	606252	1196284	887886	906876	1097960	871097	921923	750403	762742	638890	867611	952339	1040668
SM(d16:1/22:1)	724782	880728	933880	928820	937184	1110892	1041854	787317	855970	647988	586735	296179	741012	529996	645871	505347	656658	665123
Trp-Trp-Tyr-Tyr	1139460	3918434	1493726	5990586	13090653	5413505	7833942	10028179	7783898	12550964	15509862	9328345	12399295	14892256	15212342	16578475	13595581	18099558
[FA (6:0)] O-hexanoyl-R-carnitine	0	0	0	0	0	0	0	0	0	1202013	1105517	849908	1674300	1355521	1195127	1161629	1139128	1210152
4-8dimethylnonanoylcarnitine	659132	564824	480011	847497	772467	856863	1108508	1173550	948213	644655	502098	511473	627602	346495	377689	682445	407296	801902
PS(40:4)	6351623	6220317	5401929	7307672	7024957	5489279	4748673	4024664	4452473	3730444	3423342	3261213	4136738	3869330	3115298	3666626	3505681	3141566
Ricinine	240297	282912	256425	331489	311090	183133	303262	277624	275899	175930	112208	101125	242225	197930	216837	204560	199139	191948
Glu-Val	420168.4688	491431.5625	500916.9688	625182.625	622320.6875	585214.125	498250.3125	586598.8125	430833.2188	1176554.625	1222626.625	1068314.875	1045286.813	1107143.625	970363.5625	1146583.625	1003518.625	1085102.25
LysoPE(0:0/18:2(9Z,12Z))	1119578.25	1341457.5	1470955.75	1177858.5	1093075.625	1208378.5	1169510.25	1151983.5	965539.625	3663245.75	2564743.75	2811151	2796794.25	2627183.5	2562448	2306119.5	2439356.5	2712665.75
Furfural	267673.9063	348451.625	272845.1563	418302.7188	289090.6563	310825.75	776179.5	595813.875	703788.9375	551045	385828.0938	345164.2813	546717.375	367758.4688	399232.6563	622499.4375	666952.1875	541145.875
[PE (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoethanolamine	1874703.5	1646708.625	1941001.875	2122358.25	1557306.375	2043994.125	1692003.875	1771282.625	1792606.5	2465639.5	2355092	2294873	2423480.75	2198757.75	2742246.5	2127092	2233373.75	2748061.5
nitrocyclohexane	280566.5938	251876.6094	233242.25	419139.2813	382701.8125	348905	331271.1563	350353	313473.6563	287080.125	260209.1563	272907.2188	295583.9375	299477.5	268123.5313	334404.2188	314253.0313	321609.2813
Linoelaidylcarnitine	18791596	16066041	17435216	17049642	16428129	18377962	12299869	11531728	10093203	2844138.75	2587627.5	2586061.75	3409686.75	2587911.5	2735676.5	2980970.75	2536209.25	2724173.5
PS(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))	778538.5625	1163469.5	548655.3125	0	0	0	0	0	725042.625	5029732.5	3729738	4445995.5	3480810.75	3618862.5	3184618.75	3623981	3709066.5	3377910.5
Asp-Gly-Arg	327709.0313	362552.9375	368792.5	270887.0313	311229	301020.8125	377379.2813	310133.7813	319097.9063	216360.3594	244010.8281	168150.3281	210953.875	171723.4531	202565.3594	195722.3906	240131.1094	154424.9219
Diacetylmonoxime	106237.4141	143890.2969	118962.8906	144521.5625	163627.125	170015.6719	287644.375	217726.6875	359080.5625	138767.3281	201591.1719	148209.0625	142617.2188	161678.6563	154360.3594	116386.1328	173770.4688	171511.2031
2-Aminobutan-4-olide	133970.2656	213358.7344	97021.83594	202308.0938	212538.5781	218458.5469	293537.9688	304960.2813	299568.25	270158.875	295850.2188	328790	257420.0781	333541.6563	337235.8125	247304.9375	384176.125	363551.875
Gentianaine	0	44993.68359	40223.10938	53092.35156	56890.73438	45059.31641	81684.70313	122456.1094	121256.6641	136704.875	57231.24219	57916.53125	63536.85938	66301.65625	48943.87891	63336.30078	70614.14844	54728.99609
SM(d18:1/17:0)	267550.0938	292388.1875	163609.4375	225298.8125	197152.4063	156789.7813	259235.2969	222496.375	197868.8906	140962.8281	75014.17969	86996	181041.9844	140830.8438	125939.4766	150154.4844	138878.1406	123007.3203
Val-Ser	516556.9375	459861.0313	449718.75	851490	668305.5625	673878.9375	1649290.375	1418075.5	1154016	1520666.875	1070465.875	1036665.813	371822.5938	315221	236142.8906	599546.0625	574488.25	505164.3125
Glu-Pro	1086546.25	894345.5625	752134.9375	694998.1875	548046.6875	715366.3125	705757.625	546034.875	718971.5	2020246.5	2016434.5	1274798.375	1713787.75	1438094.375	1104031	1716027.75	1830440.75	1561999.25
Ala-Ser-Ser	614122.5	573989.625	450408.4375	598246.125	476013.0313	471567.8438	527085.5625	426896.75	378926.5625	0	0	0	0	0	0	0	0	0
PS(O-16:0/22:2(13Z,16Z))	2570101.25	2308372.5	2317872	1015945.688	1037103.25	1112809.375	3696447.25	3488994.75	3539877	4173786.25	4150806.75	4066042	3487605.75	3103410.5	3651905.5	3942391.75	4259529.5	3613250.25
[PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine	2111307.5	1873763.75	1684126.5	2233417.5	2373218	2212883.75	1626149.75	1604225.875	1781582	1826648	1564478.75	1996935.125	2475939.5	2146947	2078481.875	1695413.375	1786556.25	2066621.25
Heptadecanoylcarnitine	1017921.563	1028583.188	953603.875	974877.4375	954769.625	1039820.438	830201.625	962143.5	822486.1875	215522.2813	0	446202.625	291967.25	221213.9063	376803.5938	446375.6563	254570.2813	174001.9531
DL-2-Aminooctanoicacid	56213732	47321740	43842112	56245012	47517520	44419584	48157896	49306552	40842240	6221462	4120107	4402872.5	5524273.5	4418409.5	3690001.75	4232819.5	4176006	3968673.75
N-stearoyl tyrosine	2084719.375	1745941.625	1689457.375	1768762.375	1561627.125	1572970.375	1045240	877668.375	973596	0	0	0	0	0	0	0	0	0
Lichenin	296387.2188	418846.7813	179030.5781	350691.375	405773.9063	229797.5469	704397.5625	878503.8125	570836.1875	357092.3125	236705.375	246768.7031	327678.6563	327550.75	398403.9063	496329.4688	564864.3125	658547.9375
Lysergic acid	162260.6875	160528.7344	153527.7031	185116.7969	193342.0156	163039.7188	120918.625	144198.8281	88695.78906	75580.4375	47678.56641	0	76187.46875	80507.83594	58164.41016	60524.33594	76011.07031	49238.01172
trans-Hexadec-2-enoylcarnitine	2134024.5	1930627.625	1506772.375	1754643.875	1905486.375	1823032.875	1772954	1667723.625	1401923.625	581876.125	556152.125	616702.6875	880189.125	706273.25	612026.4375	587645.0625	620009.125	503096.2813
Picolinamide	9503445	9325372	7040888	8482027	8853723	6624825	10263511	9282756	8502532	22961448	23988144	21745550	23749268	23274494	22700942	24222190	23686202	22130520
Asp-Gly-Arg_2	508297.625	426635.5313	422662.875	256309.7969	291957.2813	228062.375	301207.4063	279420.5625	272175.0313	391498.375	387783.5313	360278.0313	297253	297892.3438	270886.0938	340452.625	309752.8438	337590.1563
CMP-N-trimethyl-2-aminoethylphosphonate	17048262	14299418	12184620	16613806	14165614	11896167	14336375	13809372	12284589	1611258.25	1283708.375	1182086.875	1608933.875	1641027	1435900.25	1533759.625	1584385.5	1581070.75
Fasoracetam	595625.75	495947.5313	444939.625	723023.75	708877.3125	609204.75	765789.1875	611985.25	604451.9375	481738.4063	347442.4063	357774.4375	717831.875	402172.125	403558.5625	448140.3438	344487.1875	388880.6875
Glu-Asp	131165.1875	154399.7344	125387.3047	142301.5938	149659.7656	140730.9844	136806.9375	182461.4844	78198.20313	4947811.5	4847362	3765434.25	3711533.5	4118041.25	3032069.75	4000102.25	4452316	2936537.5
L-glycyl-L-hydroxyproline	83013.95313	134157.0625	180764.2344	199068.1719	208279.5625	255597.4531	89109.89844	185633.25	173218.5	246476.2813	199452.1563	193997.4375	198101.5625	232407.2656	220103.0156	272654.3438	210271.2813	224554.25
Leu-Lys-Asp	3809838.25	3586916	2690799.5	3908777.25	3263918.5	3603680.5	3223847.5	3456326.5	3233822.5	545892.0625	413273.4063	516507.75	503516.1563	412211.375	522981.5625	555825.4375	691499.375	393449.4375
Asp-Cys-Gln	406298.4375	427108.875	372321.6563	500771	263419.7813	303592.625	537204.8125	433972.5938	284325.6563	437624.125	338100.9063	328985.2188	417566.6875	306610.7813	326921.3438	380086.875	373869.6875	294199.625
nornorcapsaicin	1437095.75	1360163.625	1357388.75	1187554	666863.125	735588.1875	2297599	2517295	2059601.125	1221663.75	1253186.125	1076188.375	990084.375	696333.5	1024868.063	1435439.25	1222168.875	886238.9375
N-Benzyloxycarbonylglycine	979952.25	1493866.75	1356499	1725955.125	1827143.625	1666168.75	1950818.5	1896878	1681317.125	611440.625	923379.75	1235577.5	777222.875	1166698.125	1299586.5	1164529.25	1222150.5	1881966.5
N1,N8-diacetylspermidine	89754.51563	74366.05469	122495.8516	0	72482.77344	61272.47266	67668.21094	0	55143.74609	905823.125	949456.5625	874671.5625	1029994.875	1207833	1127128.5	1235319.25	1176906.625	1390957.5
Tenuazonic acid	166472.8125	163894.9531	159497.5313	130080.6328	129938.6953	146837.1875	370529.1563	466204.3125	391347	537016.5625	709400.75	506293.5313	646317.875	642948.875	500427.8438	706765.1875	533777.75	336446.8125
[PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	2617870.5	3412171.75	4066341.25	2274570.25	2171548	2091556.125	2571937.75	2511649.75	2804644.25	13616490	11115731	12615806	8684120	9489267	9632844	8502220	8982635	11100655
Gyromitrin	370465.3125	294358.5	235773.8906	365955.2813	445682.625	373685.75	249308.5938	477642.6563	414013.1563	118064.4141	140753.4688	239168.9219	211392.5	162889.2031	166752.1719	165143.7656	176170.7813	371761.2188
Stearoylcarnitine	12916407	12360908	12299960	12981881	11064604	12965191	12641889	11973318	11242294	1857787.75	1797579.375	1554008.5	1964961.25	1736856.625	1443036.375	1879943.125	1672755.75	1908686.125
N-Ethylmaleimide_2	478522.5625	652413.1875	512855.9375	647350.875	647700.8125	490340.875	458011.5	530971.1875	454312.0938	1452897.125	1392009	1125427.625	1274611.5	1306558.125	1267611.625	1520404.125	1382209.125	398341.1875
1(2H)-Isoquinolinone	649994.375	1114038.125	807748.6875	1025768.438	1406879.625	806289.9375	936549.375	1043552.563	820763.625	914187.375	754800.625	658728.0625	749377.1875	904787.125	759980.5	998905.1875	1032478.375	940028.1875
5-Methoxytryptophol	181488.9375	154583.4688	145259.375	118102.0547	90036.15625	94247.78125	208607.875	205332.5	236201.0938	178380.6875	222187	176361.2969	173201.7969	162865.5781	161766.6406	204933.1094	191775.4375	221141.8281
Met-Ala-Gly	2360805	1791507	1741438.125	1482513.125	1298992.125	1189328.875	955146.125	684495	868570.0625	0	0	0	0	0	0	0	0	0
[FA (5:2)] 2,4-pentadienoic acid	297401.6563	254711.6563	194136.2813	235057.5	194375.9531	159479.3125	196264.7656	230757.375	243286.1563	0	0	0	0	0	0	0	0	0
mildronate	530379.4375	537598.375	551405.3125	460116.0938	506604.2188	541506.75	1143563.875	892419.8125	931686.0625	3493185	3224835.75	3015264.5	2455669.75	2016151.75	2151242.75	2666322	2903333.25	2955922.75
Met-Met-Met	329329.2188	371653.5313	334267.0938	312394.0625	299553.4063	258025.9844	0	70564.17969	0	515813.9063	520135.4375	458163.1563	488819.0313	439626.4063	481352.625	499026.0625	436552.4375	478774.7813
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate_2	319823.4063	420118.5313	340885.375	403143.2813	433282.25	361023.75	485558.8438	476028.1563	372550.25	437420.25	472048.625	361013.0938	409601.7813	426265.4063	459825.4375	641609.75	562430.875	542929.375
Isoquinoline	450504.8438	395133.125	403197.4063	398564.875	328123.0313	323371.75	375324.125	436671.7188	318282.875	0	0	0	0	0	0	0	0	0
allopurinol	782490.625	791509.625	1810778.875	636414	560315.6875	1427190.125	834264.0625	563142.6875	1305882.25	1598547.375	1650027.375	2338098	1856705.5	1564756.125	2020290.875	1806497.5	1748764	1776635.5
Verticine	663139.4375	720282.9375	647954.375	354797.4063	328318.875	286709.2188	878522.125	722761.625	831806.5	538625	429524.5	444953.3438	395863.1875	411265.4063	516882.3125	553115.25	652073.0625	452543.5
L-Homocitrulline_2	256055.875	302280.5625	231022.1563	282823.4375	356381.4375	248952.2656	301657.8125	326614.0625	209605.0313	254963.8281	301287.7813	208991.4531	292230.9375	359642.0625	298605.5625	327339.9375	379945.3125	386128.5
Asn-Asn-Pro-His	265394.25	211544.0938	120964.0156	440408	412231.2813	282977.75	761034.3125	749963.4375	429016.625	450381.6563	373909.6563	261609.5156	477883.8125	382942.6875	238795.0781	880679.3125	809258.1875	577696
N-hydroxyvaline	729765.3125	1405708.625	1761368.875	706689.1875	1059324.25	882155.4375	799161.125	476448.0625	980016.1875	1550273.125	2678848	3097235	2589219.25	3696102.5	4008116.5	2165845	3200144.5	3023667.75
Phe-Trp	1157369.25	3458168.25	1678557.25	2310732	3374322.25	2697833.25	3865428	3051556.5	4474719.5	6178534	3544028.75	5091387	6409188.5	4847201	5397527	5896712	5430750	6766080
PS(O-18:0/20:3(8Z,11Z,14Z))	3112058.75	2836030.75	2472059	1599469.25	1667635.875	1343307.5	5033524.5	4278987.5	3994804	7184620.5	6701696	7243931.5	6128134.5	5088130	4887231	6717573.5	6400845	5980495.5
Indoleacrylicacid	14946600	13885376	14971059	12486543	13020495	9510244	12413113	12576569	9377770	378516.125	317646.0938	262116.7031	464142.9375	297795.9688	414726.7813	360068.8125	333162.5625	392651.5313
Met-Thr-Asp	1059311.25	836702.125	749168.9375	816504.5625	734553.9375	643012.9375	815360.75	986326	707568.6875	2723930	2186311.25	2117763.75	2647275	2158620	2043713.25	2457652	2499723.75	2347108.75
Behenoylglycine	1232772.625	940048	923776.3125	431917.5938	494887.7813	366163.4375	1470501.375	1366567.25	1466653.875	1262777	1030032.25	964677.3125	610903	882599.625	605349.6875	845261.625	1021559.375	976537
Costunolide	428224.9375	338056.5	196389.4063	199702.2969	0	194577.7031	378883.0625	251957.0156	447399.0938	484660.5938	356750.0625	424246.3438	707654.6875	507602.6875	530424.4375	656556	655585.0625	526144
1-5-diazabicyclononane_2	374771	434840.0313	477711.1563	393863.2188	338824.8438	387613.4063	367260.2813	438996.9375	364962.9688	2067174.375	2491183.25	1708536.125	1541078.75	1704884.5	1813354.25	1889517.625	1826871.375	1559260.625
Butenylcarnitine	114105.5469	208230.2969	136503.2344	118299.4844	125899.5938	109554.9531	212051.0625	113974.6328	193076.6563	209839.5156	103908.8594	125850.8203	127219.0469	160850.8281	164214.8906	197924.7031	188623.75	178746.2969
N5-(L-1-Carboxyethyl)-L-ornithine	327978	357548.5625	300355.4063	251123.7656	243573.5781	262600.6563	395080.8125	432286.1563	304813.3125	389979.875	363466.25	305443.75	405188.875	372974.9375	311520.0313	576319.1875	559184.5	405209.6875
3-Methyleneoxindole	3107714	2881494.5	3049527.5	2221109.5	1546823.375	1621593.125	8603797	7563117	8567239	7240071.5	7409911	6644652.5	10612140	9592372	9813449	7517755.5	7698414	7703990
Cys-Lys-Met-Gln	274473.2813	196722.7188	167175.1875	539466.75	529392.5625	409603.4063	842655.875	904637.1875	510546.0313	481266.125	346083.875	242652.4375	484979	365549.6563	374034.375	917848.9375	795092.1875	654731.375
Lys-Trp-Asn	87737.94531	0	0	0	0	0	0	140694.9531	70581.76563	805191.5	642676.5625	634849.5625	924120.9375	750314.75	866652.5	798384.625	926163.125	740660.25
Phe-Pro	1381246.375	1506115	1371622.75	1501777.5	1457879.375	1344818.375	1341881.5	1151168.625	1253914.625	0	0	0	0	0	0	0	0	0
PS(38:2)	2286228.25	2011665.875	1562015.375	741742.5	655912.875	481565.3125	5046033.5	5077758	4324705	3963147	3321811.5	3976639.25	2588522	2491295.25	2052552.125	3723120	3594572.75	2839901
Asn-Asn-Asn	0	337667.4688	212878.7188	314714.8125	316673.5	222704.3906	131562.75	335841.2813	197387.6094	120617.875	235032.0625	80021.14844	121387.4844	276927.125	228751.7188	264054.8125	362962.375	332666.25
5,8,13,13a-Tetrahydrocolumbamine	275424.125	866430.375	330319.0938	472752.0625	741906.125	960401	429146.5313	544517	644922.875	489059.0625	418426.4063	483260.125	489216.125	524488	589002.1875	599967.3125	555847.375	729789.75
PS(22:1(11Z)/0:0)	1772358.375	1641813.75	1441018.375	462817.3438	509989.3438	475310.2813	3254652.75	2716186	2442742.5	2548334.5	2378597	2181777	1915254.5	1860734.625	1892703.625	2507272.75	2466076.75	2368850.25
d1-piperidine-dicarboxylate	207710.9063	437816.7188	246132.125	212917.8281	237731.9063	230298	457037.375	427991	391889.5938	528190.125	523931.5625	549947	512531.9688	571619.6875	484074.25	565450.0625	730835.125	723816.0625
Valeroidine	89497.67188	67910.85938	117184.9609	0	57596.51563	0	195335.0625	154726.875	104497.25	198605.875	190245.9688	212034.875	231145.9063	292892.9688	206385.3594	210072.9063	183406.8906	162927.8281
PC(16:0/5:0(COOH))	2724240	3117151	2303203.5	614875.75	700926.1875	700195.375	3212080	2907919.75	3218562	5500047.5	5686789.5	4847069	3597804.5	3329496.25	3399426.25	5695342.5	6013508	5667459.5
PC(16:0/5:0(CHO))	4064612.25	4387670	3397034.5	1102117.625	1547322.625	1029470.938	8545963	7038450	6811885	13267857	11472332	11624005	10610662	11248174	9636524	14175797	14104564	14358612
[Fv] Ovalitenin A	2624502.75	2216545	2079701.875	1540276.5	1606621.375	1858950.75	3785734.25	3392259.25	2940090.75	1615844	1043949.938	1091679	938842.5	1098307.125	1014068.563	1357746	1080071.25	1145256
N-α-acetyl-arginine	0	0	60549.57813	0	0	69617.44531	0	67397.14844	134437.625	0	0	49315.22656	0	0	67951.92188	0	0	70219.86719
[FA methyl,hydroxy,ethyl,dimethyl(22:4)] N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine	150980.2031	172356.4219	159686.4688	0	0	0	316240.7188	229138.3906	300314.4375	450016.1563	370181.8125	318772.6875	489537.125	324237.3125	278302.3125	369589.7813	439060.375	449247.3125
Glabranin	1059708.5	769511.875	1050280.375	856364.25	712137.25	432184.875	1694686.875	1715012.875	1267026.5	401892.25	479874.25	380624.6563	261137.9844	340844.2188	0	306470.8125	901406.5	363032.8438
Ala-Asp-Cys-Gly	581346.875	434185.7188	428949.0313	135326.8906	130547.0391	194786.9844	0	0	0	0	0	0	339410.2813	256680.0625	299357.4688	411667.8438	428995.6875	528864.375
Asp-Arg	0	0	0	0	0	42986.82422	0	71382.91406	53355.0625	1192850.25	1290982.25	1365171	1039987.375	1060678.125	1223584.875	1011523.938	1154078.75	1355463.75
(-)-jasmonoyl-L-isoleucine	0	129063.3203	255409.1406	0	0	0	716988.5625	629432.1875	637775.625	716257.9375	653970.3125	726111.75	1011167.563	1054449	865473.4375	739934.5625	689110.6875	652694.875
L-Glutamate methylester	0	128531.1641	0	0	0	111203.6328	0	81792.53906	219744.5156	333021.0625	523170.7813	606466.375	449504.25	0	250372.625	617418.5	506788.2813	767621
Tyr-OEt	0	0	0	0	0	0	342240.7813	192710.7188	184682.4844	597128.25	627500.25	459555.1563	403165.3438	483899.5	358191.25	615186.0625	484209.75	461625.3125
PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))	0	0	0	0	0	0	0	0	0	5940863.5	4930403	4814548.5	4698881	3899543.75	3682962.75	5264812.5	4593912	4999057.5
S-Butyl-DL-homocysteine-[S,R]-sulfoximine	0	0	0	0	0	0	93795.63281	103054.3594	65795.26563	162280.6719	98911.00781	74528.5625	165383.6563	90266.48438	146648.9063	195738.2813	158512.5781	172940.5
Glu-Arg_2	0	0	67738.50781	0	0	0	0	0	0	282908.9063	289087.9688	313180.4063	300490.625	378981.1563	223833.7344	262715.0625	300951.375	326319.4375
N-(3-Oxooctanoyl)homoserine lactone	0	0	0	0	0	0	323236.8438	120583.5469	139498.4531	200150.75	348475.2188	495279.125	497721.5	378579.6875	451672.375	187322.4531	605183.3125	397594.8125
ketoconazol	0	0	0	0	0	0	0	416845.5938	492612.9688	1305777	813699.9375	885489.5625	1097287.75	1015295.938	1430898.75	1069215.875	1163675.25	818815
Quinolin-2-ol	0	0	0	0	0	0	233215.6406	155569.8281	0	0	0	0	223036.125	0	0	162562.25	0	0
(+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone	0	0	0	0	0	0	375151.5313	324124.875	340867.625	1264289.875	936204.9375	1155598.5	889459.875	960807.375	1352379	940541.8125	1206533.75	1206359.25
Ala-Ala-Ala	0	0	0	0	0	0	185755.5156	72146.9375	153253.8906	0	0	0	0	0	0	0	0	0
Aspidofractine	0	0	0	0	0	0	330795.6875	246123.3906	228245.2656	118347.7891	105491.7656	97015.59375	0	0	0	0	0	0
Glycylprolylhydroxyproline	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	80075.00781	0	0
Lys-Ser-Ser-Ser	0	0	0	0	0	0	76233.39844	168403.6563	137181.2188	0	0	0	0	0	0	149555.2813	58730.8125	77928.58594
Asp-Met-Pro-Pro	0	0	0	0	0	0	0	0	0	189966.2969	221849.8594	86217.11719	0	169177.5625	90841.57031	316820.2813	249420.0156	294158.0313
Ala-Met-Pro-Tyr	0	0	0	0	0	0	0	0	0	241073.8125	208748.4375	247767.625	310855.7813	225233.5156	314656.1875	257130.4063	230412.3125	285004.3125
Suberylglycine	0	0	0	0	0	0	0	0	0	0	0	76184.61719	106192.2344	0	167558.5938	96405.46875	70118.14844	184107.9844
Benzimidazole	0	0	0	170704.1406	172078.9375	0	379080.2188	0	0	0	0	0	0	0	0	0	0	0
Asn-Cys-Pro-Ser	0	0	0	0	0	0	0	0	0	803511	729734.125	537576.75	924749.125	804779.4375	703325.1875	1010583.688	971275.1875	808499.5625
Glu-Gly	0	0	0	0	0	0	100370.8984	0	0	731716.125	625503.75	569652.5	690449.5	737823.4375	733429.3125	806823.1875	577755.3125	723069.6875
Cys-Thr-Cys-Cys	0	0	0	0	0	0	86026.52344	159922.5781	141086.4844	95528.67188	72359.08594	133344.1094	143295.7656	0	61126.96875	134835.8906	155672.9844	78480.38281
Leu-Asp-Gln	0	0	0	130992.8125	342392.375	0	544667.0625	723920.3125	516937.2188	0	0	0	0	0	0	0	0	0
[ST hydroxy(5:0)] 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one	0	0	0	73094.36719	80580.94531	0	85021.90625	89942.86719	70468.51563	240796.5	196991.5	206294.2656	276991.2188	255912.7969	242607.5938	278090.625	279778.6563	270482.3438
Acetylagmatine	0	0	0	0	0	0	72630.5	0	0	0	0	0	0	0	0	0	0	0
Arg-Met-Val-Asp	0	0	0	73020.78125	65273.05469	0	194859.6563	219204.1094	70552.57031	0	0	0	0	0	0	132930.1094	156157.75	52345.98438
Arg-Met-Asn-Gln	0	0	0	0	0	0	0	61127.59766	0	0	0	0	0	0	0	0	0	0
Leu-Val-Gly	0	0	0	0	0	0	0	0	0	899143.5625	976407.5	1010572.75	1186529	1086079.125	1230617.75	2034462.125	1739672.375	1822435.5
N-Acetylvanilalanine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	86907.35156	0
Met-Ala-Tyr	0	0	0	0	0	280013.2813	966577.75	872299.9375	1288964.75	0	0	0	0	0	0	556460.125	549037.4375	614981.875
Met-Gly	0	0	0	0	0	0	401165.25	211914.1094	257535	1269355.125	1017642	786760.375	481595.5938	556614.6875	445695.125	694715.25	762997.8125	790968.5625
Ala-Asp-Pro-Ser	0	0	0	0	0	0	0	0	0	449406.3125	331637.5625	377640.7188	493044.625	330418.9063	368183.9688	796021.1875	796703.4375	710205.375
Met-Met-Gln	0	0	0	0	0	0	0	0	0	264759.0313	240094.7188	71273.86719	284479.6875	244382.1563	165141.3438	259873.125	271449.4375	147426.4375
Maleimide	0	0	0	0	0	0	0	0	0	373539.25	299193	348811.1875	510378.3125	341429.3438	389072.2188	407697.9688	381749.9375	463203.125
L-Tyrosyl-L-arginine	0	0	0	0	0	0	0	0	0	546904.75	378705.4375	321472.2188	384502.9063	248145.7031	234393.1875	298277.125	276622.3125	269930.6563
N-Acetyl-ala-ala-ala-methylester	0	0	0	0	0	0	75896.00781	0	66580.76563	0	0	0	0	0	0	0	0	0
Asp-Gly-Pro-Ser	0	0	0	0	0	0	0	0	0	325257.5	212935.0313	174455.1563	350689.125	255296.3281	243128.3125	569161.9375	522989.875	436060.6563
3-Nitrotyrosine	0	0	0	0	0	0	98462.28906	209171.5469	121456.75	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
ATP	16.25996828	506.9961254		C00002
L-Glutamine	14.89463111	146.0690873		C00064
L-Arginine	24.14975721	174.1116943		C00062
L-Lysine	22.86952234	146.1054758		C00047
NAD+	13.63068867	331.5548986		C00003
L-Glutamate	14.37138765	147.0531114		C00025
Thiamin	21.39037499	264.1046477		C00378
L-Asparagine	15.182524	132.053496		C00152
NADP+	16.43895711	743.0761824		C00006
L-Alanine	14.60427454	89.04770611		C00041
Pyridoxine	8.047185851	169.0738938		C00314
L-Histidine	14.64125357	155.0694955		C00135
L-Tyrosine	12.98096692	181.0739858		C00082
Phosphocreatine	14.82728228	211.0359557		C02305
L-Proline	12.70588045	115.0633147		C00148
4-Aminobutanoate	15.6304563	103.0633292		C00334
L-Carnitine	13.1459692	161.1051971		C00487
Betaine	11.18814252	117.0789698		C00719
Nicotinamide	7.463728325	122.0479754		C00153
L-Serine	15.66954309	105.0426151		C00065
Pyridoxal	8.012744633	167.0582556		C00250
L-Ornithine	22.19392526	132.0898685		C00077
sn-glycero-3-Phosphocholine	14.30695632	257.1029778		C00670
L-Leucine	11.2279198	131.0946031		C00123
Creatinine	9.634414829	113.0589228		C00791
N2-Acetyl-L-lysine	14.83671119	188.1162459		C12989
Choline	20.73626629	103.0996918		C00114
N-Acetyl-L-glutamate	13.84165579	189.0638237		C00624
N-Acetylornithine	15.50939203	174.1004079		C00437
L-Citrulline	15.76207046	175.0957477		C00327
L-Methionine	11.5029712	149.0510647		C00073
L-Phenylalanine	10.16919198	165.0790354		C00079
Adenine	9.334870314	135.0545197		C00147
5-Methylthioadenosine	7.432928142	297.0898419		C00170
AMP	13.47856972	347.0634436		C00020
Hypoxanthine	10.01789696	136.0385361		C00262
S-Adenosyl-L-homocysteine	13.47281389	384.1221126		C00021
L-Kynurenine	10.83178908	208.0848121		C00328
GTP	19.07566652	522.9905825		C00044
4-Hydroxycinnamyl aldehyde	4.140772021	148.0524164		C05608
3-Dehydroteasterone	3.855235567	446.3401807		C15792
Diethanolamine	11.150477	105.0790105		C06772
Neopterin	13.70068853	253.0813748		C05926
Folate	16.34108188	441.1402593		C00504
gamma-Glutamyl-beta-cyanoalanine	11.13112876	243.0857688		C05711
Diethanolamine_2	19.71880179	105.0789903		C06772
beta-Alanyl-L-arginine	16.4730759	245.1488138		C05340
Acetyl phosphate	16.61650169	139.987513		C00227
N-Acetyl-L-citrulline	12.36629233	217.1062121		C15532
GDP	17.66519939	443.0242468		C00035
LysoPC(20:1(11Z))	4.454942257	549.3793883		C04230
LysoPC(18:0)	4.51580736	523.3640246		C04230
PC(14:1(9Z)/15:0)	3.60061597	689.5000398		C00157
[PE (18:1/20:4)] 1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	3.840738424	751.5518139		C00350
SM(d18:1/24:1(15Z))	4.083980509	812.6781155		C00550
[PS (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	3.639026775	811.5376258		C02737
D-Galactosamine	26.19303807	179.0794527		C02262
[PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine	4.635113258	495.3327652		C04230
Iridodial	4.31612389	168.1149986		C06069
nicotinamide riboside	23.73487063	254.0904065		0
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine	20.4179445	204.1475699		C01259
Glutathione disulfide	17.10050793	306.0762186		C00127
Linamarin	12.893081	247.1058541		C01594
(S)-Coclaurine	4.684417664	285.1365068		C06161
Piperidine	14.66099066	85.08915205		C01746
[PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine	3.911674426	809.5944056		C00157
5-Aminopentanamide	22.71002497	116.0949281		C00990
[PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	4.588762441	519.3327441		C04230
N4-Acetylaminobutanal	7.481261158	129.0790056		C05936
Dopaminequinone	11.85265285	151.0633404		0
[PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine	3.905793792	833.5928134		C00157
L-Valine	12.40294661	117.0789509		C00183
N2-(D-1-Carboxyethyl)-L-lysine	17.19901558	218.1268718		C04020
NG,NG-Dimethyl-L-arginine	21.56976556	202.1431201		C03626
N(pi)-Methyl-L-histidine	12.90369608	169.0850484		C01152
Hercynine	13.4501465	197.1165283		C05575
D-myo-Inositol 1,2-cyclic phosphate	15.76687148	242.0194862		C04299
[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	3.978891521	757.5631108		C00157
Ne,Ne dimethyllysine	21.4586391	174.1369016		C05545
N-Carbamoyl-L-aspartate	16.50557596	176.0433356		C00438
L-Pipecolate	12.29039533	129.0789937		C00408
Creatine	14.50209157	131.0694533		C00300
[PC (14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine	4.764289261	467.3013699		C04230
L-1-Pyrroline-3-hydroxy-5-carboxylate	10.05883507	129.0426265		C04281
4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol	3.820764414	428.365781		0
Pyridoxamine	11.74885118	168.089949		C00534
[SP] 3-dehydrosphinganine	7.042811817	299.2827954		C02934
S-Adenosyl-L-methionine	16.51303136	398.1373906		C00019
Ergothioneine	14.74249843	229.0885717		C05570
[PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	3.972996458	759.5773923		C00157
Imidazole lactate	9.525950011	156.0535683		C05568
(Z)-4-Hydroxyphenylacetaldehyde-oxime	6.120559584	151.0634141		C04353
CDP-choline	15.05159702	488.1076925		C00307
O-Acetylcarnitine	10.92948221	203.1158459		C02571
N1-Methyl-2-pyridone-5-carboxamide	7.642542898	152.0585733		C05842
N6-Acetyl-N6-hydroxy-L-lysine	10.92368272	204.111112		C03955
4-Trimethylammoniobutanoate	13.2100503	145.1102771		C01181
1-Methylnicotinamide	24.49098027	136.0636985		C02918
L-Tryptophan	11.59441916	204.0900244		C00078
5,6-Dihydrothymine	14.60581917	128.0585757		C00906
3-Butynoate	11.09917401	84.02118376		C06144
2,3,4,5-Tetrahydropyridine-2-carboxylate	8.099210099	127.0632774		C00450
UDP	16.08096802	404.0026998		C00015
N6,N6,N6-Trimethyl-L-lysine	21.68670054	188.152548		C03793
gamma-Glutamyl-beta-aminopropiononitrile	9.215825985	199.0958005		C06114
SM(d18:1/22:1(13Z))	6.894623018	784.6463373		C00550
5-Methylcytosine	9.513730165	125.0589014		C02376
Choline phosphate	14.60087019	183.0661048		C00588
Riboflavin	8.525091535	376.1382855		C00255
Biotin amide	10.39891103	243.1043099		C01893
3-Methoxyanthranilate	13.53645366	167.0582579		C05831
D-Galactosamine_2	11.24388949	179.0793009		C02262
N-Acetyl-aspartyl-glutamate	13.77499825	304.0908089		C12270
[FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid	3.92783923	302.2249761		C06428
O-Succinyl-L-homoserine	15.26521722	219.0744311		C01118
[FA] O-Palmitoyl-R-carnitine	4.553700774	399.335213		C02990
sn-glycero-3-Phosphoethanolamine	15.32512143	215.0561569		C01233
FMLP	7.941019012	437.1990061		C11596
L-2-Amino-6-oxoheptanedioate	17.01858411	189.0638197		C03871
Imidazole-4-acetate	11.478247	126.0429052		C02835
Acetylcholine	15.80559804	145.110269		C01996
L-Methionine S-oxide	13.3608234	165.0460243		C02989
N6-Acetyl-L-lysine	12.50665285	188.116136		C02727
5,6-Dihydrothymine_2	8.917316456	128.0585709		C00906
Lactosamine	15.94079514	341.1320419		C00203
O-Succinyl-L-homoserine_2	14.11319766	219.0741549		C01118
Ectoine	12.89963326	142.0742461		C06231
7alpha-Hydroxycholest-4-en-3-one	4.843321919	400.334688		C05455
6-Acetamido-2-oxohexanoate	11.54054239	187.0843838		C05548
Urocanate	7.232823886	138.0428953		C00785
Protoporphyrin	7.197971172	562.2581376		C02191
4,6-Dihydroxyquinoline	8.485656592	161.0477003		C05639
O-Phospho-L-serine	16.09389427	185.0090771		C01005
D-Glucosamine 6-phosphate	16.79879342	259.0460877		C00352
Homocystine	14.13388955	268.0554812		C01817
Deacetoxycephalosporin C	15.95097816	357.0990829		C06565
CTP	18.14905303	482.9851311		C00063
Maltose	16.1642471	342.1163818		C00208
CMP	14.98462653	323.0521382		C00055
N1-Methyl-4-pyridone-5-carboxamide	10.92355073	152.0586525		C05843
Calophyllin B	7.374855825	296.1043801		C10054
Glaucarubolone	12.17655865	197.0812718		C08764
Ala-Lys-Asn-His	12.98904237	234.1221536		0
[Fv] Desmosdumotin C	4.045241208	312.1363301		0
Glu-Arg	18.07721943	303.1541167		0
D-2-Amino-hexano-6-lactam	12.10249315	128.094956		C05328
1-5-diazabicyclononane	21.46949085	126.1156939		0
Methyl cinnamate	4.11587981	162.0680017		C06358
2-monooleoylglycerol	3.868519943	370.3086716		0
Daminozide	7.549626334	160.0844765		C10996
DL-Methionine sulfone	11.87776248	181.0410399		0
Hexanoylglycine	4.890820721	173.1052006		0
Urethane	7.479244482	89.04766455		C01537
[ST (3:0)] (5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triol	3.897836333	360.2667719		0
Bis(2-ethylhexyl)phthalate	3.859414172	390.2771608		C03690
a Cysteine adduct	17.66450678	191.0253604		0
Tetrapentylammonium	7.461457396	297.3398664		C13815
[ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol	3.855020078	418.3085817		0
Lys-Lys-Met-Pro	23.06678232	251.1466879		0
3,4-Dehydrothiomorpholine-3-carboxylate	7.592320405	145.0197764		C04445
Medicagol	3.850936073	148.0159401		0
Arg-Leu-Asn-Asp	14.47351036	258.1330642		0
Leucyl-leucine	4.780462863	244.1787662		C11332
LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z))	4.671074856	499.2702689		0
Dasytrichone	4.82549223	296.1043785		C10035
a Cysteine adduct_2	15.07814877	191.0253113		0
Cys-Met-Tyr-Tyr	13.50997569	289.093265		0
[PE (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	4.517630376	501.2857764		0
Asp-Cys-Cys-Ser	16.73209012	426.0881251		0
LysoPE(0:0/22:4(7Z,10Z,13Z,16Z))	4.408982782	529.3170981		0
Casein K	12.53274697	130.0742443		C01483
3,4-Dehydrothiomorpholine-3-carboxylate_2	5.544719138	145.0198486		C04445
N-acetyl-(L)-arginine	14.61278401	216.1222422		0
Asp-Gly-Pro	13.23519223	287.1121545		0
1-deoxynojirimycin	11.34327808	163.0845506		C16843
Met-Met-Val	12.64815776	379.1591966		0
Phe-Gly	11.34077129	222.1005752		0
(-)-Salsolinol	9.102289878	179.094683		C09642
O-Acetylneuraminic acid	14.52954802	309.1062292		C03525
beta-Citryl-L-glutamic acid	19.91343721	321.0697247		0
Epinephrinesulfate	13.13359824	263.0466001		0
[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine	4.215772172	702.5685206		0
Asp-Asp-Gly	18.17233063	305.086215		0
L-Lysine 1,6-lactam	13.71148231	128.094955		C02837
[SP amino,tetramethyl(4:0/18:0/3:0)] 2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol	3.953386025	369.3244727		0
N-succinyl-L-citrulline	8.112556505	275.1119989		0
Tris(butoxyethyl)phosphate	3.941693047	398.243441		C14446
Gly-Pro-Ser	9.553047042	259.1170888		0
Thalicsessine	10.72427046	369.1935815		C08714
L-thiazolidine-4-carboxylate	8.253926267	133.0197321		0
4-PIOL	15.20381495	168.0899436		C13710
Pro-Ser-Ser	13.54554495	289.1276268		0
[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene	5.243739259	368.344621		0
Ala-Asp-Cys-Ser	17.02840446	394.1162861		0
Glu-Glu-Glu	18.44773539	405.1382345		0
Slaframine	10.94030926	240.1473396		C06185
N-(3-acetamidopropyl)-4-aminobutanal	18.02631753	186.1370272		0
Cyclo(deltaAla-L-Val)	13.3499655	168.0898888		C11846
Phenylethylmalonamide	9.109226693	206.1056889		C07499
Ala-Leu-Lys-Pro	21.05014202	213.6398699		0
N-ethylsuccinimide	5.086416814	127.0633258		0
Elaidiccarnitine	4.470328397	425.3508252		0
Homoarginine	23.17226273	188.127294		C01924
Lys-Val-Val	9.245350013	172.1212779		0
Asn-Leu-Asn-Tyr	12.35193833	261.1220851		0
5-guanidino-3-methyl-2-oxo-pentanoate	13.72111635	187.0958132		0
Glu-Thr	14.41357807	248.1008929		0
Leu-Lys-Pro	21.25830051	356.2426094		0
N-(octanoyl)-L-homoserine	8.006053825	245.1629253		0
N6-Methyl-L-lysine	22.37439395	160.1211245		C02728
Thr-Ala	13.86560244	190.0954121		0
Lys-Val	22.01850543	245.1740367		0
N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate	8.322947167	216.0747635		0
[FA amino(11:0)] 11-amino-undecanoic acid	8.342585574	201.1730058		0
Arg-Asn-Pro-His	17.5265406	261.1330093		0
Tributyl phosphate	4.015842908	266.1648248		C14439
Leu-Pro	9.909244143	228.1476273		0
1,2-dioctanoyl-1-amino-2,3-propanediol	4.801366138	343.2727091		0
1-deoxyxylonojirimycin	16.16865889	133.0738935		0
Asp-Pro-Ser	13.82780226	317.1226084		0
Tetradecanoylcarnitine	4.697790427	371.3036523		0
[SP hydrox] 6-hydroxysphing-4E-enine	3.979286741	315.2777732		0
Methyl 2-diazoacetamidohexonate	14.02456709	213.1114025		C01223
1,6-anhydrous-N-Acetylmuramyl-tetrapeptide	14.62936601	360.1582725		0
Cyclopamine	7.48753841	411.3142314		C10798
Pro-Arg-His	27.19667328	408.2238345		0
4-Hydroxy-4-methylglutamate	13.45425925	177.0637832		C06034
Fructoselysine	18.4614323	308.1584396		C16488
[FA hydroxy(9:1)] 4-hydroxy-2-nonenal	3.987968503	156.1150345		0
[ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene_2	3.796802398	368.3446834		0
3-(Dimethylamino)propyl benzoate	7.819639488	207.1260311		C14168
Hexanoylcarnitine	5.253851182	259.1785357		0
Hydroxybutyrylcarnitine	11.2947876	247.1421255		0
[PC acetyl(16:1)] 1-(9Z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine	4.771731412	535.3277206		0
L-Homocitrulline	15.03719952	189.111535		C02427
cis-5-Tetradecenoylcarnitine	4.426051443	369.2883508		0
Thr-Cys	12.38357981	222.0672508		0
N-Nonanoylglycine	4.686931264	215.1523246		0
D-Pipecolicacid	11.07914595	129.0789476		0
Ile-Pro	12.93975751	228.1474812		0
[FA methyl(4:1)] 3-methyl-2-butenoic acid	15.50559801	100.0524608		0
Cerulenin	9.873322038	223.120961		C12058
Lophophorine	4.689371054	235.120896		C09573
Bendiocarb	4.565341145	223.0845567		C14433
Indoleamine	7.280128071	132.0688628		C01819
N-Decanoylglycine	4.618937275	229.1679652		0
psicoselysine	21.21234821	308.1584453		0
O-Butanoylcarnitine	8.720522547	231.1472297		C02862
N-dimethylethanolamine	18.03324274	89.08410448		0
N-Heptanoylhomoserine lactone	4.706867701	213.1365536		C11844
Stachydrine	10.61631077	143.0946512		C10172
5-Hydroxytryptophol	4.922897359	177.0791015		0
4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester	4.89715798	215.1160015		0
Leu-Ala	12.21696696	202.1319404		0
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate	12.98356021	191.0794295		0
Retronecine	13.43616515	155.0947569		C06177
L-Indospicine	22.05915747	173.1164332		C08288
Lys-Asp-Gly	15.97017844	318.1541227		0
PS(12:0/15:0)	4.139380718	665.4269927		0
Hypaphorine	8.681930913	246.1369927		C09213
O-Propanoylcarnitine	9.715375256	217.131538		C03017
Ala-Asp-Gly	14.48818611	261.0960117		0
Slaframine_2	9.600306954	240.1473719		C06185
Hexadecasphinganine	7.0348675	273.2669987		C13915
Ala-Pro	13.69784868	186.1006144		0
CTAB	7.637166137	283.3242913		C11275
[FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone	5.238158888	213.1001811		C11839
3-nitro-2-pentanol	8.585793747	133.0739035		0
Homostachydrine	9.54410507	157.1102462		C08283
Asn-Pro	14.002902	229.1064406		0
N-acetyl -D- glucosaminitol	11.97397736	223.1057631		0
Val-Pro-Arg	13.88794284	185.1165735		0
Glu-Lys-Val	18.70945084	187.1084088		0
Pro-Arg-His_2	14.17730149	408.2240638		0
N-acetyl -D- glucosaminitol_2	13.285909	223.1057279		0
S-Succinylglutathione	15.90419508	407.1000596		C03174
N5-acetyl-N5-hydroxy-L-ornithine	11.50087516	190.0955119		0
[SP (2:0)] sphinga-4E,14Z-dienine	4.140742666	297.2668873		0
Sanguinarine	13.34066661	331.0843264		C06162
Ovothiol disulfide	15.59151707	228.0807702		0
Ala-Leu-Thr-Pro	13.18214042	200.1162339		0
Leu-Asp	13.57374178	246.1216852		0
dihydrocapsaicin	3.766679326	307.2150406		C16952
5S-HETE di-endoperoxide	3.88791063	402.2254551		0
[Fv] Homoflemingin	4.630010117	219.1023235		0
L-proline amide	11.17737307	114.0793471		0
7,8-benzoflavone	5.366117786	272.0838861		0
[FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine	4.026080938	351.3142215		0
Leu-Ser	11.76495926	218.1266099		0
Thiomorpholine 3-carboxylate	13.2486113	147.0353942		C03901
Val-Gly	13.50702388	174.1004197		0
2-Methylcholine	17.81285557	117.1153022		C02224
indole-3-acetonitrile oxide	6.165434253	172.0637544		0
N-acetyl-demethylphophinothricin	9.677104954	208.0613903		0
Isovalerylalanine	9.277946507	173.1052813		0
Succinyl proline	11.75243361	215.0794351		C11711
(+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol	3.983812862	293.1994861		C04875
PS(36:2)	3.916789617	787.5366128		0
Chelilutine	11.31995519	377.125829		C12229
Pro-Pro	11.69261315	212.1161482		0
Casein K_2	7.694574355	130.0741894		C01483
Deoxyvasicinone	5.329539096	186.0795148		C10659
N-Ethylglycocyamine	13.42530117	207.1109087		C02852
3-Methylcrotonylglycine	12.93875687	157.0740056		0
Octylamine	15.14426246	129.1517722		C01740
Glu-Met-Thr	11.90269798	379.1408671		0
beta-Carboline	7.140957155	168.0687714		0
3,5-dihydro-5-methylidene-4H-imidazol-4-one	7.686896242	196.0961698		0
di-n-Undecylamine	7.416635313	325.3710646		0
Thiomorpholine 3-carboxylate_2	14.66267427	147.0354396		C03901
Thr-Cys_2	8.350699151	222.0672119		0
Arg-Met-Asn-His	11.09504266	278.1274039		0
Gln-Leu-Lys-His	18.74938276	262.1532565		0
L-a-glutamyl-L-Lysine	16.81688887	275.1482655		0
[PC (16:0/3:0)] 1-hexadecanoyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine	4.328157709	549.3432713		0
Bis(glycerophospho)-glycerol	15.108523	400.0540051		C03853
Ala-Gln-Pro	11.87707247	314.1594776		0
cyclo-dopa 5-O-glucoside	14.88732479	357.1053552		C17751
Lys-Pro	11.34887004	243.1583372		0
Leu-Thr-Thr	16.50120912	333.1902765		0
Asp-Leu-Ser-His	17.48881223	470.2119728		0
Asp-Gly	16.3521298	190.0591224		0
Met-Asp-Gly	7.901083332	321.0999033		0
Gamma-Aminobutyryl-lysine	20.35641333	231.1580062		0
Ala-Asp-Asp-Gln	15.72487975	447.1594156		0
Leu-Gly-Ser	11.35663876	275.1484504		0
N6,N6-Dimethyladenosine	9.535799154	295.1276055		C03416
N-Ethylmaleimide	4.415407955	125.0476077		C02441
Met-Trp-Trp-Tyr	16.17775133	342.136097		0
N-(2,3-Dihydroxybenzoyl)-L-serine	13.18266844	241.0588118		C04204
N2-Succinyl-L-arginine	12.88011427	274.1281415		C03296
gamma-Glutamyl-Se-methylselenocysteine	15.93131244	312.0221881		C05695
[ST (20:5)] cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)	3.791014474	670.5685568		C02530
[PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	4.471620493	567.3329104		C04230
2-Dehydro-3-deoxy-L-rhamnonate	14.52076092	162.0528886		C03979
LysoPC(22:4(7Z,10Z,13Z,16Z))	4.415924999	571.3642003		C04230
Linatine	12.64640542	259.1170191		C05939
L-1-Pyrroline-3-hydroxy-5-carboxylate_2	12.44371591	129.0425613		C04281
PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))	3.627812011	837.5525031		C02737
2,3-Dimethylmaleate	14.72623502	144.0423227		C00922
[PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	3.817334207	715.5154068		C00350
SM(d18:1/18:1(9Z))	4.180522037	728.5843455		C00550
PC(22:4(7Z,10Z,13Z,16Z)/P-18:0)	3.898200847	821.6295825		C00157
Imidazole-4-acetaldehyde	14.81178269	110.0480015		C05130
[PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	4.017020218	729.530678		C00157
Acetone cyanohydrin	15.27658548	85.05276303		C02659
LysoPC(17:0)	4.569921884	509.3484019		C04230
LysoPC(20:4(5Z,8Z,11Z,14Z))	4.524008355	543.3326304		C04230
[PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	3.882570227	739.5157064		C00350
4-Aminobutanal	10.50862175	87.0683882		C00555
[PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	3.951586287	781.563085		C00157
PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))	3.838307102	777.5687555		C00350
[PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine	3.9921202	755.5475815		C00157
N-Acetylputrescine	19.83686877	130.1106199		C02714
SM(d18:1/18:0)	7.157334309	730.599369		C00550
[PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine	3.591685799	713.5006234		C00350
PC(22:2(13Z,16Z)/P-18:1(11Z))	3.888816468	823.6449443		C00157
PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))	3.866858262	723.5201668		C00350
[PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine	4.575203007	479.3375771		C04230
[PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	3.937276547	805.5622449		C00157
N-Acetylindoxyl	4.261037003	175.0633259		C02298
LysoPC(18:1(9Z))	4.551434619	521.3483931		C04230
N-Formimino-L-glutamate	13.58382444	174.0641729		C00439
PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z))	3.84509383	749.5358339		C00350
[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine	3.822594544	537.512163		C00195
[PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	3.94469576	785.5936239		C00157
LysoPC(O-18:0)	4.568751444	509.3847916		C04317
[PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	4.001698859	731.5465469		C00157
SM(d18:0/24:1(15Z)(OH))	4.150618963	828.6718369		C00550
PC(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))	3.898521376	819.6135077		C00157
[PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine	4.032305836	705.5311053		C00157
N-Acetyl-aspartyl-glutamate_2	15.42771163	304.0908357		C12270
[PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	3.866487709	763.5155973		C00350
PC(16:0/P-18:1(11Z))	3.96069887	743.5826068		C00157
N2-(D-1-Carboxyethyl)-L-arginine	17.20118926	246.1330308		C04137
CMP-2-aminoethylphosphonate	14.98234833	430.0658094		C05673
L-Pipecolate_2	21.65990505	129.079073		C00408
Betaine aldehyde	10.99788646	101.0840263		C00576
SM(d18:1/22:0)	4.09373842	786.6616678		C00550
Indole	11.59091441	117.0578302		C00463
4-Guanidinobutanal	27.74677821	129.0902072		C02647
5-Guanidino-2-oxopentanoate	14.08402968	173.0801286		C03771
[PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine	3.899875839	835.6079548		C00157
[PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	3.997990956	733.5624016		C00157
[PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine	3.896356359	837.6245437		C00157
N-Carbamyl-L-glutamate	15.14780764	190.0591034		C05829
[PE (16:0/16:0)] 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine	3.614187643	691.5149635		C00350
Indole_2	10.13992584	117.0577995		C00463
N2-Succinyl-L-ornithine	13.52491118	232.1060384		C03415
PC(18:0/P-18:1(11Z))	3.949931773	771.61382		C00157
N,N-Dimethylglycine	13.6547054	103.0633301		C01026
Dethiobiotin	11.89741616	214.1318915		C01909
Guanidinoacetate	15.64788827	117.0538945		C00581
3-beta-D-Galactosyl-sn-glycerol	13.60705711	254.100368		C05401
Isopyridoxal	11.76952346	167.058142		C06051
Hercynine_2	12.15263601	197.1165941		C05575
4-Imidazolone-5-propanoate	10.98345222	156.0534608		C03680
Phosphonoacetaldehyde	14.49328812	123.9924043		C03167
[ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol	4.946189519	384.3393773		C05437
[FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2Z-pentenyl)-cyclopentaneoctanoic acid	3.83547755	294.2196482		C04780
[PC (15:0)] 1-pentadecanoyl-sn-glycero-3-phosphocholine	7.391431522	481.3165779		C04230
12-OPDA	3.804087629	292.2040278		C01226
O-Acetylcarnitine_2	9.859313232	203.1157723		C02571
PS(18:0/18:1(9Z))	4.005804927	789.5512391		C02737
3-Hydroxy-L-kynurenine	13.74068843	224.0799265		C03227
[ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol	3.881919672	382.3242582		C05107
Indole-3-acetamide	7.421902425	174.0793189		C02693
Carnosine	15.59267734	226.1066624		C00386
2,3,4,5-Tetrahydrodipicolinate	16.4942098	171.0531566		C03972
N-Acetyl-aspartyl-glutamate_3	16.51642973	304.0910843		C12270
CDP-ethanolamine	16.03755007	446.0607846		C00570
CDP-ribitol	16.33922933	537.0764304		C00789
[SP] Sphinganine-1-phosphate	7.429138335	381.2647333		C01120
N6-Acetyl-N6-hydroxy-L-lysine_2	8.457177429	204.1111499		C03955
(S)-Norcoclaurine	11.97225197	271.1203272		C06160
[SP] Sphing-4-enine-1-phosphate	7.424401828	379.2490661		C06124
Dihydroneopterin phosphate	15.5828762	335.0627289		C05925
N6-Hydroxy-L-lysine	13.51597688	162.1004912		C01028
Diacetylhydrazine	13.63076301	116.0585956		C16622
2-Phenyl-1,3-propanediol monocarbamate	5.326872209	195.0897237		C16586
Anthranilate	11.68164868	137.0476713		C00108
10-Hydroxycarbazepine	4.512303091	254.1055998		C07493
1-Nitronaphthalene	6.874745343	173.047749		C14040
Leu-Asn-Ser	12.5338047	332.1693629		0
3-(ADP)-2-phosphoglycerate	17.50491396	595.011843		C03673
Asn-Tyr	12.64349852	295.1173041		0
Tazettine	4.084024021	331.1421836		C12179
N-stearoyl histidine	4.81647644	421.3307021		0
Fructoselysine 6-phosphate	16.02137502	388.1247909		C16489
Lys-Asn-Gly	15.65395358	317.1698639		0
[PC (19:3)] 1-(10Z,13Z,16Z-nonadecatrienoyl)-sn-glycero-3-phosphocholine	4.390239631	531.3320387		0
Alatanin 2	3.75500679	831.2339484		0
3-Butylidene-7-hydroxyphthalide	4.012635303	204.0787625		C09921
Erythrulose 1-phosphate	12.56614852	200.0087876		C03394
ZAPA	13.66520114	146.0149873		C13695
p-aminobenzoyl glutamate	14.09636399	266.0906451		0
alpha-Methylstyrene	4.127361282	118.0781888		C14395
Codonopsine	11.46955632	267.1470842		C10137
Asn-Asp	15.59498429	247.0805136		0
3-methyl-1-heptene	3.863189728	112.1250868		0
Boc-Asn	7.611412013	232.1059546		C01410
LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z))	4.432095969	527.3020125		0
[FA (8:2)] 2,4-octadienal	4.133024	124.0887192		0
Val-Asn-Asp	14.14770593	346.1491535		0
DMNT	4.136209579	150.1407902		0
LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	4.454735663	525.2860495		0
Ala-Asn-Gly	11.93176991	260.1123689		0
Perillyl alcohol	4.135698672	152.1200793		C02452
Ala-Asp-Gly_2	12.36408416	261.0964382		0
1,2,4-Trimethylbenzene	4.124362066	120.0938242		C14533
7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-α -D- ribofuranosyl 5-phosphate]-D-ribitol	5.178625939	614.1729657		0
[FA (14:2)] 5,8-tetradecadienal	4.142607599	208.1828145		0
PS(O-18:0/22:4(7Z,10Z,13Z,16Z))	3.987193488	825.5876747		0
Urethane_2	8.545009507	89.04762807		C01537
3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene	4.127322438	190.1722013		0
Ile-Met-Met-Thr	12.66480879	494.2225018		0
N-palmitoyl phenylalanine	3.725069048	403.3090815		0
SM(d16:1/18:1)	4.218314407	700.5531425		0
methiin	10.54427456	151.0301494		0
Ac-Tyr-OEt	4.419043264	251.1159288		C01657
PS(38:5)	3.655850828	809.5205367		0
Arg-Asp-Asp-Gly	16.97935244	461.1871117		0
[PC (16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine	4.682993364	481.3534659		C13903
α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate	15.93179868	272.0299222		0
Thr-Ala-Asp	14.37987924	305.1226043		0
SM(d18:1/14:0)	4.248740398	674.5372671		0
Fructoselysine_2	17.29226272	308.1585033		C16488
Leu-Leu-Pro	12.68183491	341.2318395		0
SM(d16:1/22:1)	4.133557344	756.6155946		0
Trp-Trp-Tyr-Tyr	10.5704306	716.2955038		0
[FA (6:0)] O-hexanoyl-R-carnitine	7.447016658	259.178588		0
4-8dimethylnonanoylcarnitine	3.883554862	329.2569382		0
PS(40:4)	3.640690883	839.5679194		0
Ricinine	7.669951617	164.0586411		C01526
Glu-Val	12.21524435	246.1218091		0
LysoPE(0:0/18:2(9Z,12Z))	4.588751544	477.2861721		0
Furfural	14.53298516	96.0212238		C14279
[PE (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoethanolamine	4.639872168	481.3167259		0
nitrocyclohexane	4.862534531	129.0789943		0
Linoelaidylcarnitine	4.501365417	423.3349779		0
PS(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))	4.000815697	823.5718499		0
Asp-Gly-Arg	17.61968851	346.1600282		0
Diacetylmonoxime	5.376216117	101.0477101		C07509
2-Aminobutan-4-olide	8.156133849	101.0477489		C02926
Gentianaine	5.100807581	141.0426135		C09960
SM(d18:1/17:0)	7.181318328	716.5840126		0
Val-Ser	13.30661269	204.1111462		0
Glu-Pro	14.77418619	244.1060649		0
Ala-Ser-Ser	15.09065468	263.1121331		0
PS(O-16:0/22:2(13Z,16Z))	4.011139551	801.5886858		0
[PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine	4.592374304	507.3687127		0
Heptadecanoylcarnitine	4.505559604	413.3506855		0
DL-2-Aminooctanoicacid	13.17095735	159.1260173		0
N-stearoyl tyrosine	4.440230901	447.3354649		0
Lichenin	25.33369157	162.0528773		C00478
Lysergic acid	5.043687224	268.1207675		C07541
trans-Hexadec-2-enoylcarnitine	4.590709332	397.3195786		0
Picolinamide	13.70104079	122.0479953		C01950
Asp-Gly-Arg_2	15.61781313	346.1601456		0
CMP-N-trimethyl-2-aminoethylphosphonate	14.07573311	472.1127921		C05674
Fasoracetam	4.94032952	196.1213174		C13311
Glu-Asp	17.10819202	262.080418		0
L-glycyl-L-hydroxyproline	13.33146709	188.0798294		0
Leu-Lys-Asp	14.37846146	374.2162203		0
Asp-Cys-Gln	14.78156242	364.1054971		0
nornorcapsaicin	4.113578421	277.1680844		0
N-Benzyloxycarbonylglycine	4.823326831	209.0689879		C03710
N1,N8-diacetylspermidine	17.46850004	229.1790337		0
Tenuazonic acid	4.790852352	197.1053231		C08511
[PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	7.393490409	479.3019143		0
Gyromitrin	12.29897692	100.063626		C08305
Stearoylcarnitine	4.442496695	427.3665728		0
N-Ethylmaleimide_2	12.07381678	125.047664		C02441
1(2H)-Isoquinolinone	11.59697331	145.0527278		C06324
5-Methoxytryptophol	5.862152266	191.0948387		0
Met-Ala-Gly	12.530078	277.1096375		0
[FA (5:2)] 2,4-pentadienoic acid	13.87947941	98.03678922		0
mildronate	11.98165454	146.105493		0
Met-Met-Met	13.87739853	411.1314732		0
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate_2	11.41265692	191.0795593		0
Isoquinoline	8.679253693	129.0577851		C06323
allopurinol	15.1177464	136.0384151		D00224
Verticine	3.702298645	431.3404834		C10830
L-Homocitrulline_2	16.94304807	189.1114248		C02427
Asn-Asn-Pro-His	16.44646899	480.207621		0
N-hydroxyvaline	7.41426483	133.0739153		0
Phe-Trp	9.710972862	351.1578807		0
PS(O-18:0/20:3(8Z,11Z,14Z))	4.006242126	799.5737676		0
Indoleacrylicacid	8.68181375	187.063357		0
Met-Thr-Asp	13.09090246	365.125928		0
Behenoylglycine	3.797634421	397.3559527		0
Costunolide	4.358841381	232.1464419		C09382
1-5-diazabicyclononane_2	15.01040552	126.1157058		0
Butenylcarnitine	9.19739146	229.1315377		0
N5-(L-1-Carboxyethyl)-L-ornithine	17.16224991	204.1111753		C04210
3-Methyleneoxindole	7.457873634	145.0527893		C02796
Cys-Lys-Met-Gln	16.22977356	508.2132436		0
Lys-Trp-Asn	13.96462919	446.2282735		0
Phe-Pro	8.774294463	262.1319188		0
PS(38:2)	4.043806011	815.5690052		0
Asn-Asn-Asn	11.52227789	360.1388397		0
5,8,13,13a-Tetrahydrocolumbamine	9.913918997	341.1622455		C04118
PS(22:1(11Z)/0:0)	4.372031769	579.3533231		0
d1-piperidine-dicarboxylate	9.48407332	173.0688239		0
Valeroidine	4.889973795	241.167699		C10869
PC(16:0/5:0(COOH))	4.238681493	609.3645286		0
PC(16:0/5:0(CHO))	4.344364575	593.3696266		0
[Fv] Ovalitenin A	3.958752245	278.0945886		0
N-α-acetyl-arginine	17.29773998	216.1222219		0
[FA methyl,hydroxy,ethyl,dimethyl(22:4)] N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine	4.954739869	417.3608467		0
Glabranin	3.960670897	324.1364195		C09752
Ala-Asp-Cys-Gly	13.11350206	364.1055998		0
Asp-Arg	18.03842537	289.1386822		0
(-)-jasmonoyl-L-isoleucine	3.784902893	323.2097411		0
L-Glutamate methylester	7.472194663	161.0687497		C05016
Tyr-OEt	4.400311185	209.1052834		C01458
PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))	4.034936029	795.5410096		0
S-Butyl-DL-homocysteine-[S,R]-sulfoximine	8.868814189	222.1034153		C04543
Glu-Arg_2	16.59734199	303.1541006		0
N-(3-Oxooctanoyl)homoserine lactone	4.372494649	241.1315634		C11841
ketoconazol	4.822522926	463.2343096		0
Quinolin-2-ol	4.523051714	145.0527339		C06338
(+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone	3.85478286	291.1836196		C04883
Ala-Ala-Ala	11.8721539	231.1219897		0
Aspidofractine	12.92707529	366.1939564		C09040
Glycylprolylhydroxyproline	13.83018644	285.1320917		0
Lys-Ser-Ser-Ser	16.27735679	407.2018701		0
Asp-Met-Pro-Pro	11.6788198	458.1840278		0
Ala-Met-Pro-Tyr	8.416438256	480.2047197		0
Suberylglycine	9.472577468	231.1108186		0
Benzimidazole	7.467142975	118.0531262		C02009
Asn-Cys-Pro-Ser	13.8554368	419.14794		0
Glu-Gly	15.01260705	204.0748314		0
Cys-Thr-Cys-Cys	16.73194434	428.0852397		0
Leu-Asp-Gln	10.8694352	374.1803594		0
[ST hydroxy(5:0)] 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one	9.125223202	266.1302072		C14303
Acetylagmatine	17.25695311	172.1324685		C02131
Arg-Met-Val-Asp	17.33482277	519.2466239		0
Arg-Met-Asn-Gln	17.27276763	547.2531894		0
Leu-Val-Gly	13.90879678	287.1847472		0
N-Acetylvanilalanine	11.48585591	253.0953004		0
Met-Ala-Tyr	12.69181567	383.1520527		0
Met-Gly	12.5217249	206.0723478		0
Ala-Asp-Pro-Ser	14.22325638	388.1593495		0
Met-Met-Gln	18.17742067	408.1494996		0
Maleimide	8.526391376	97.01642725		C07272
L-Tyrosyl-L-arginine	14.07324496	337.1755587		C02993
N-Acetyl-ala-ala-ala-methylester	5.37734885	287.1484256		C11329
Asp-Gly-Pro-Ser	13.50956558	374.1436892		0
3-Nitrotyrosine	10.93952342	226.0592423		0
METABOLITES_END
#END