#METABOLOMICS WORKBENCH sbhattacharya_20230620_102015 DATATRACK_ID:4102 STUDY_ID:ST002775 ANALYSIS_ID:AN004518 PROJECT_ID:PR001575
VERSION             	1
CREATED_ON             	July 10, 2023, 7:44 am
#PROJECT
PR:PROJECT_TITLE                 	Regenerative Metabolomic Profiles of the Zebrafish Visual System
PR:PROJECT_SUMMARY               	Zebrafish (Danio Rerio) have the capacity for successful adult optic nerve
PR:PROJECT_SUMMARY               	regeneration. In contrast, mammals lack this intrinsic ability and undergo
PR:PROJECT_SUMMARY               	irreversible neurodegeneration seen in glaucoma and other optic neuropathies.
PR:PROJECT_SUMMARY               	Optic nerve regeneration is often studied using optic nerve crush, a mechanical
PR:PROJECT_SUMMARY               	neurodegenerative model. Currently, untargeted metabolomic studies within
PR:PROJECT_SUMMARY               	successful regenerative models are deficient. Evaluation of tissue metabolomic
PR:PROJECT_SUMMARY               	changes in active zebrafish optic nerve regeneration can elucidate prioritized
PR:PROJECT_SUMMARY               	metabolite pathways to be targeted in mammalian systems for therapeutic
PR:PROJECT_SUMMARY               	development. Female and male (6 month to 1 year old) right Zebrafish
PR:PROJECT_SUMMARY               	(Tg(gap43:GFP)) optic nerves were crushed and collected three days after. The
PR:PROJECT_SUMMARY               	associated retinas and tecta were also collected under the same conditions for
PR:PROJECT_SUMMARY               	metabolic analysis. Contralateral, uninjured optic nerves, retinas and tecta
PR:PROJECT_SUMMARY               	were collected as controls. The three tissue types (optic nerve, retina, and
PR:PROJECT_SUMMARY               	tectum) were dissected from euthanized fish and frozen on dry ice. Optic nerve
PR:PROJECT_SUMMARY               	samples were pooled for each category (female crush, female control, male crush,
PR:PROJECT_SUMMARY               	male control) and pooled at n = 31 to obtain sufficient metabolite
PR:PROJECT_SUMMARY               	concentrations for analysis. Retina and tectum samples were pooled using the
PR:PROJECT_SUMMARY               	same categories (female crush, female control, male crush, male control) at n =
PR:PROJECT_SUMMARY               	10-12. Regeneration was verified by microscope visualization of GFP
PR:PROJECT_SUMMARY               	fluorescence. Metabolites were extracted using a Precellys Homogenizer and a
PR:PROJECT_SUMMARY               	serial extraction method: (1) 1:1 Methanol/Water and (2) 8:1:1
PR:PROJECT_SUMMARY               	Acetonitrile/Methanol/Acetone. Metabolites were analyzed by untargeted liquid
PR:PROJECT_SUMMARY               	chromatography-mass spectrometry (LC MS-MS) profiling using a Q-Exactive
PR:PROJECT_SUMMARY               	Orbitrap instrument coupled with Vanquish Horizon Binary UHPLC LC-MS system.
PR:PROJECT_SUMMARY               	Metabolites were identified and quantified using Compound Discoverer 3.3 and
PR:PROJECT_SUMMARY               	isotopic internal metabolite standards.
PR:INSTITUTE                     	University of Miami
PR:DEPARTMENT                    	McKnight - Ophthalmology
PR:LABORATORY                    	Bhattacharya Lab
PR:LAST_NAME                     	Bhattacharya
PR:FIRST_NAME                    	Sanjoy
PR:ADDRESS                       	1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
PR:EMAIL                         	sbhattacharya@med.miami.edu
PR:PHONE                         	3054824103
#STUDY
ST:STUDY_TITLE                   	Zebrafish Retina Regeneration Metabolomics - 3 Days Post Crush
ST:STUDY_SUMMARY                 	Retinal regeneration has been at the forefront of optic research. Regenerative
ST:STUDY_SUMMARY                 	model organisms provide key information regarding treatment for optic nerve and
ST:STUDY_SUMMARY                 	retinal degeneration in mammalian species; specifically, Zebrafish (Danio Rerio)
ST:STUDY_SUMMARY                 	have the capacity for successful adult retinal regeneration. Mammals, however,
ST:STUDY_SUMMARY                 	lack this intrinsic ability and undergo irreversible neurodegeneration seen in
ST:STUDY_SUMMARY                 	glaucoma, diabetes and other optic neuropathies. Optic nerve and retinal
ST:STUDY_SUMMARY                 	regeneration are often studied using the retina obtained via optic nerve crush,
ST:STUDY_SUMMARY                 	a mechanical neurodegenerative model. Untargeted metabolomic studies within
ST:STUDY_SUMMARY                 	successful regenerative models are deficient. Evaluation of tissue metabolomic
ST:STUDY_SUMMARY                 	changes in active zebrafish retinal regeneration can elucidate prioritized
ST:STUDY_SUMMARY                 	metabolite pathways that can be targeted in mammalian systems for therapeutic
ST:STUDY_SUMMARY                 	development. Female and male (6 month to 1 year old) right Zebrafish
ST:STUDY_SUMMARY                 	(Tg(gap43:GFP)) optic nerves were crushed and the retinas were collected three
ST:STUDY_SUMMARY                 	days after. Contralateral, uninjured optic nerve retinas were collected as
ST:STUDY_SUMMARY                 	controls. The tissue was dissected from euthanized fish and frozen on dry ice.
ST:STUDY_SUMMARY                 	Samples were pooled for each category (female crush, female control, male crush,
ST:STUDY_SUMMARY                 	male control) and pooled at n = 10-12 to obtain sufficient metabolite
ST:STUDY_SUMMARY                 	concentrations for analysis. Retinal regeneration was verified by microscope
ST:STUDY_SUMMARY                 	visualization of GFP fluorescence. Metabolites were extracted using a Precellys
ST:STUDY_SUMMARY                 	Homogenizer and a serial extraction method: (1) 1:1 Methanol/Water and (2) 8:1:1
ST:STUDY_SUMMARY                 	Acetonitrile/Methanol/Acetone. Metabolites were analyzed by untargeted liquid
ST:STUDY_SUMMARY                 	chromatography-mass spectrometry (LC MS-MS) profiling using a Q-Exactive
ST:STUDY_SUMMARY                 	Orbitrap instrument coupled with Vanquish Horizon Binary UHPLC LC-MS system.
ST:STUDY_SUMMARY                 	Metabolites were identified and quantified using Compound Discoverer 3.3 and
ST:STUDY_SUMMARY                 	isotopic internal metabolites standards.
ST:INSTITUTE                     	University of Miami
ST:DEPARTMENT                    	McKnight - Ophthalmology
ST:LABORATORY                    	Bhattacharya Lab
ST:LAST_NAME                     	Bhattacharya
ST:FIRST_NAME                    	Sanjoy
ST:ADDRESS                       	1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
ST:EMAIL                         	sbhattacharya@med.miami.edu
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	67
ST:NUM_MALES                     	36
ST:NUM_FEMALES                   	31
ST:PHONE                         	3054824103
#SUBJECT
SU:SUBJECT_TYPE                  	Fish
SU:SUBJECT_SPECIES               	Danio rerio
SU:TAXONOMY_ID                   	7955
SU:GENDER                        	Male and female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_1_POS	Sex:Female | Treatment:Injured	RAW_FILE_NAME=Right_Retina_1_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina _1_POS	Sex:Female | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina _1_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_2_POS	Sex:Female | Treatment:Injured	RAW_FILE_NAME=Right_Retina_2_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_2_POS	Sex:Female | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_2_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_3_POS	Sex:Female | Treatment:Injured	RAW_FILE_NAME=Right_Retina_3_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_3_POS	Sex:Female | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_3_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_4_POS	Sex:Male | Treatment:Injured	RAW_FILE_NAME=Right_Retina_4_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_4_POS	Sex:Male | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_4_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_5_POS	Sex:Male | Treatment:Injured	RAW_FILE_NAME=Right_Retina_5_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_5_POS	Sex:Male | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_5_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_6_POS	Sex:Male | Treatment:Injured	RAW_FILE_NAME=Right_Retina_6_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_6_POS	Sex:Male | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_6_POS.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_1_NEG	Sex:Female | Treatment:Injured	RAW_FILE_NAME=Right_Retina_1_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina _1_NEG	Sex:Female | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina _1_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_2_NEG	Sex:Female | Treatment:Injured	RAW_FILE_NAME=Right_Retina_2_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_2_NEG	Sex:Female | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_2_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_3_NEG	Sex:Female | Treatment:Injured	RAW_FILE_NAME=Right_Retina_3_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_3_NEG	Sex:Female | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_3_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_4_NEG	Sex:Male | Treatment:Injured	RAW_FILE_NAME=Right_Retina_4_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_4_NEG	Sex:Male | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_4_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_5_NEG	Sex:Male | Treatment:Injured	RAW_FILE_NAME=Right_Retina_5_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_5_NEG	Sex:Male | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_5_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Right_Retina_6_NEG	Sex:Male | Treatment:Injured	RAW_FILE_NAME=Right_Retina_6_NEG.raw
SUBJECT_SAMPLE_FACTORS           	-	Left_Retina_6_NEG	Sex:Male | Treatment:Uninjured	RAW_FILE_NAME=Left_Retina_6_NEG.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	In the tissue collection process, mice were euthanized using an overdose of
CO:COLLECTION_SUMMARY            	MS-222. The optic nerve was removed via dissection from the optic nerve head to
CO:COLLECTION_SUMMARY            	the optic chiasm. The retinas of both female and male Zebrafish were collected
CO:COLLECTION_SUMMARY            	and separated into biological samples. Due to the small tissue and metabolomics
CO:COLLECTION_SUMMARY            	resolution constraints, optic nerves were pooled to generate higher signal
CO:COLLECTION_SUMMARY            	intensities. A total of 10-11 and 12 retinas were pooled from female and male
CO:COLLECTION_SUMMARY            	zebrafish samples, respectively. The untreated retinas were pooled using the
CO:COLLECTION_SUMMARY            	same protocol.
CO:SAMPLE_TYPE                   	Eye tissue
#TREATMENT
TR:TREATMENT_SUMMARY             	For optic nerve crush, animals were deeply anesthetized in 0.033% tricaine
TR:TREATMENT_SUMMARY             	methane-sulfonate (MS-222). The right optic nerve was exposed by gently removing
TR:TREATMENT_SUMMARY             	the connective tissue on the dorsal half of the eye and rotating the eye
TR:TREATMENT_SUMMARY             	ventrally out of the orbit with a number 5 forceps. A nerve crush was then
TR:TREATMENT_SUMMARY             	performed using number 5 forceps to crush the nerve ~0.5–1 mm from the optic
TR:TREATMENT_SUMMARY             	nerve head for 5 s. Success was observed by the generation of a translucent
TR:TREATMENT_SUMMARY             	stripe in the nerve that completely separated two areas of white myelination
TR:TREATMENT_SUMMARY             	with no bleeding. Fish were then revived in fresh aquatic system water in
TR:TREATMENT_SUMMARY             	individual tanks. After 1 h the tanks were returned to the fish system and
TR:TREATMENT_SUMMARY             	animals were maintained normally with daily feeding until 3 days post injury.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Retinas remained on dry ice to prevent metabolite degradation while the
SP:SAMPLEPREP_SUMMARY            	metabolite extraction was conducted. Tissues were transferred to 0.5mL Soft
SP:SAMPLEPREP_SUMMARY            	Tissue Lysing Kit Precellys tubes containing beads. Then, 84 µL of chilled 1:1
SP:SAMPLEPREP_SUMMARY            	MeOH/H2O were added to Precellys tube. Pre-extraction internal standards were
SP:SAMPLEPREP_SUMMARY            	added to the tubes: 5µl of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6,
SP:SAMPLEPREP_SUMMARY            	5µl of 1mg/ml Oleic Acid 13C5, and 1µl of 5mg/mL Isoleucine 13C6 to each
SP:SAMPLEPREP_SUMMARY            	sample. Tissues were homogenized using Precellys 24 Touch. Cycle parameters: 2
SP:SAMPLEPREP_SUMMARY            	cycles: 30 seconds homogenization at 4500 rpm, 10 seconds rest. Homogenate was
SP:SAMPLEPREP_SUMMARY            	transferred to a microcentrifuge tube and centrifuged at 18000xrcf for 20 min at
SP:SAMPLEPREP_SUMMARY            	4°C. Then, collect supernatant and transfer pellet to Precellys Lysing Kit
SP:SAMPLEPREP_SUMMARY            	tube. Add 84uL of 8:1:1 Acetonitrile/Methanol/Acetone to pellet and add the rest
SP:SAMPLEPREP_SUMMARY            	of the pre-extraction internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of
SP:SAMPLEPREP_SUMMARY            	1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5, 1µl of 5mg/mL Isoleucine
SP:SAMPLEPREP_SUMMARY            	13C6. Final pre-extraction internal standards concentrations are 50μg/mL.
SP:SAMPLEPREP_SUMMARY            	Homogenization cycles were repeating using Precellys 24 Touch. Centrifuge as
SP:SAMPLEPREP_SUMMARY            	before and add second supernatant to first round of collected supernatant.
SP:SAMPLEPREP_SUMMARY            	Centrifuge at 1800xrcf for 20 min once more to remove any remaining tissue
SP:SAMPLEPREP_SUMMARY            	debris. Collect supernatant and dry supernatant in Speedvac. Two extraction
SP:SAMPLEPREP_SUMMARY            	blanks were prepared in the same manner as the biological samples. Dried samples
SP:SAMPLEPREP_SUMMARY            	were reconstituted immediately in 0.1% formic acid in 44.75µL of HPLC-MS grade
SP:SAMPLEPREP_SUMMARY            	water. Post-extraction internal standards were added: 25 µl of 5mg/ml
SP:SAMPLEPREP_SUMMARY            	Phenylalanine 13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2, 1.25 µl of 1mg/ml
SP:SAMPLEPREP_SUMMARY            	Arginine 13C6, 1.25 µl of 1mg/ml Serine 13C3 to each sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Mobile Phases: NEG A: 10mM Ammonium Acetate in 95% ACN w/ .1% acetic acid NEG B:
CH:CHROMATOGRAPHY_SUMMARY        	10mM Ammonium Acetate in 50% ACN w/ .1% acetic acid POS A: 10mM Ammonium Formate
CH:CHROMATOGRAPHY_SUMMARY        	in 95% ACN w/ .1% formic acid POS B: 10mM Ammonium Formate in 50% ACN w/ .1%
CH:CHROMATOGRAPHY_SUMMARY        	formic acid
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um)
CH:SOLVENT_A                     	95% acetonitrile/5% water; 10mM Ammonium Formate; 0.1% formic acid
CH:SOLVENT_B                     	50% acetonitrile/50% water; 10mM Ammonium Formate; 0.1% formic acid
CH:FLOW_GRADIENT                 	PumpModule.Pump.Pump_Pressure.AcqOn 0.000 [min] Run
CH:FLOW_GRADIENT                 	PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0 [%]
CH:FLOW_GRADIENT                 	PumpModule.Pump.Curve: 5 1.000 [min] PumpModule.Pump.Flow.Nominal: 0.500
CH:FLOW_GRADIENT                 	[ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 9.000 [min]
CH:FLOW_GRADIENT                 	PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 95.0 [%]
CH:FLOW_GRADIENT                 	PumpModule.Pump.Curve: 5 10.000 [min] PumpModule.Pump.Flow.Nominal: 0.500
CH:FLOW_GRADIENT                 	[ml/min] PumpModule.Pump.%B.Value: 95.0 [%] PumpModule.Pump.Curve: 5 10.500
CH:FLOW_GRADIENT                 	[min] PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0
CH:FLOW_GRADIENT                 	[%] PumpModule.Pump.Curve: 5 15.000 [min] PumpModule.Pump.Flow.Nominal: 0.500
CH:FLOW_GRADIENT                 	[ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 15.000 [min]
CH:FLOW_GRADIENT                 	Stop Run
CH:FLOW_RATE                     	0.5 ml/min
CH:COLUMN_TEMPERATURE            	35 C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The samples were run using a Q ExactiveTM mass spectrometer coupled to a heated
MS:MS_COMMENTS                   	electrospray ionization (HESI) source. The spray voltage was set to 3.50 kV,
MS:MS_COMMENTS                   	capillary temperature to 350°C, sheath gas to 55, aux gas to 14, sweep gas to
MS:MS_COMMENTS                   	4, and S-Lens RF Level to 30.0. The mass range was set to 67 – 1000 m/z,
MS:MS_COMMENTS                   	resolution 140,000 for full scan and 35,000 for ddMS2. AGC target was set to 1e6
MS:MS_COMMENTS                   	for full scan and 2e5 for ddMS2. The max injection time (IT) was 100 seconds for
MS:MS_COMMENTS                   	full scan mode and 50 seconds for ddMS2. The number of microscans was 2, and
MS:MS_COMMENTS                   	normalized collision energy (NCE) was set to 20, 35, and 50. Samples were run in
MS:MS_COMMENTS                   	both positive and negative ion mode separately. The parameters for negative mode
MS:MS_COMMENTS                   	were the same except the spray voltage, which was set to 2.50 kV and capillary
MS:MS_COMMENTS                   	temperature to 380°C. Metabolites were identified from their Thermo.RAW scans
MS:MS_COMMENTS                   	using Compound DiscovererTM 3.3 software. Extraction blanks were used to
MS:MS_COMMENTS                   	determine and correct for reagent effects, allow for the creation of exclusions
MS:MS_COMMENTS                   	lists, mark background components, and filters the background components from
MS:MS_COMMENTS                   	the results table in Compound DiscovererTM 3.3. Pooled QCs were used for initial
MS:MS_COMMENTS                   	compound normalization and identification. All non-identified compounds were
MS:MS_COMMENTS                   	removed.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized Concentrations
MS_METABOLITE_DATA_START
Samples	Left_Retina _1_NEG	Left_Retina_2_NEG	Left_Retina_3_NEG	Left_Retina_4_NEG	Left_Retina_5_NEG	Left_Retina_6_NEG	Right_Retina_1_NEG	Right_Retina_2_NEG	Right_Retina_3_NEG	Right_Retina_4_NEG	Right_Retina_5_NEG	Right_Retina_6_NEG
Factors	Sex:Female | Treatment:Uninjured	Sex:Female | Treatment:Uninjured	Sex:Female | Treatment:Uninjured	Sex:Male | Treatment:Uninjured	Sex:Male | Treatment:Uninjured	Sex:Male | Treatment:Uninjured	Sex:Female | Treatment:Injured	Sex:Female | Treatment:Injured	Sex:Female | Treatment:Injured	Sex:Male | Treatment:Injured	Sex:Male | Treatment:Injured	Sex:Male | Treatment:Injured
Zonisamide	0.381845138	0.154244738	0.217775387	0.144020435	1.396039031	1.11143576	0.246037117	0.20003515	0.358767406	1.093759226	0.169313632	0.1687948
Dinoseb	0.072117687	0.035366501	0.040252257	0.017355226	0.04877857	0.076395737	10.07242306	0.062756231	3.205507514	0.046663431	0.033894837	0.053690486
2-methoxyacetaminophen sulfate	0.143770107	0.231251525	0.250070419	0.043756362	0.115164782	0.155061368	0.278805827	0.395355522	0.393100447	0.183251962	0.189788277	0.266161556
carzenide	0.143286651	0.23062622	0.009579673	0.043627958	0.114462867	0.153899052	0.305239219	0.390279596	0.431331723	0.181225585	0.188323401	0.266983691
Dodecyl sulfate	0.409884478	0.249467336	0.214685204	103.7296784	0.167624068	0.58559454	37.5715305	0.593468141	37.44599929	0.152961885	0.206257332	0.33774499
2-Ethylhexyl sulfate	0.065869514	0.024637873	0.057286195	0.037730815	0.052081617	0.019362148	0.261718329	0.039875505	0.332713397	0.045793925	0.023152351	0.03237566
p-cresolsulfatepotassium;p-Cresolsulfate	0.016552274	0.007497165	0.023041235	0.008831618	0.028768982	0.016784827	0.281002927	0.018609935	0.37169591	0.023692904	0.039428285	0.020465316
Ostruthin	0.378824664	0.090502821	0.095069417	0.139336733	0.100879505	0.459322444	14.55538095	0.15559784	9.221662017	0.118898833	0.072132711	0.179191314
"(1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one"	0.016628348	0.609006492	0.037916404	0.503297719	0.055246121	0.017094349	1.344131022	0.033960965	1.649875418	0.02146367	0.020382573	0.139956533
3''-hydroxy-geranylhydroquinone	0.003693315	0.315126843	0.006783601	0.107365108	0.029019848	0.003691551	0.35971881	0.005947351	0.611250739	0.008724567	0.008458804	0.064434843
Dimethylaminopropionylphenothiazine	0.194081659	0.102279402	0.060242286	0.041641078	0.149866515	0.116798651	0.28887279	0.126332292	0.417383974	0.034961437	0.082742978	0.269327949
Dexamisole	6.3895938	6.807453855	4.397591589	3.287063762	4.137397777	2.624072031	0.349229548	4.985299778	0.500486143	2.298393353	3.453391165	8.81744051
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one"	0.021063645	0.70714391	0.009487015	0.176522518	0.076762328	0.025192593	0.505931759	0.031230713	0.725058449	0.017058913	0.052325555	0.367579925
(+/-)-6-Hydroxy-3-oxo-alpha-ionone	0.004783229	0.725021966	0.008643884	0.297687566	0.08353268	0.010914166	0.47718848	0.007427759	0.850936412	0.011346679	0.012170096	0.143661579
PC4959775	0.201711599	0.218000129	0.118497425	0.102976554	0.159339935	0.117780135	0.343590657	0.169298583	0.492404963	0.123484301	0.133975321	0.225244446
NP-008309	6.513789166	11.17784218	8.325011822	2.214021172	3.39379996	2.123440687	5.803802171	10.9519687	7.985777039	4.761383427	5.388751801	7.421625391
alpha-Santonin	0.006413953	0.109606729	0.011791982	0.051294436	0.006930653	0.006199739	0.656332885	0.010328398	0.922487584	0.014652387	0.014704001	0.022830095
Methylhippuric acid	1.309694861	4.564661034	1.112903827	2.560030667	2.051000177	1.150336165	3.861858757	1.434594159	3.328051963	0.910818828	1.474813575	2.84122844
Cuminaldehyde	0.01347841	0.644808974	0.014453056	0.251151383	0.041533644	0.007568068	1.796457557	0.012490704	2.224162387	0.01788628	0.018022224	0.071918814
[FA(18:1)]9Z-Octadecen-12-ynoicacid	0.378453777	0.250864922	0.05562181	0.015333063	0.00443307	0.008481758	0.204343671	0.058988107	0.292017712	0.008469535	0.11023879	0.385556343
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid	0.380138613	0.25331604	0.056133984	0.015369357	0.004404458	0.197717749	0.233278499	0.05905141	0.333367083	0.008457755	0.111030408	0.387577291
"methyl 3,5-ditert-butyl-4-hydroxybenzoate"	0.003841275	0.078955732	0.005596312	0.033049536	0.014300269	0.002637141	0.435330927	0.004556763	0.588997246	0.006278677	0.0058408	0.048592361
Eugenol;4-Allylguaiacol	0.031190642	0.469575102	0.018063345	0.211411473	0.037522079	0.024172822	6.503447027	0.018991435	7.596015152	0.021808562	0.008709759	0.127690148
4-(Heptyloxy)benzoic acid	0.004596258	0.21110458	0.003596921	0.097532813	0.005972083	0.002877317	1.503308192	0.005078772	1.588782124	0.00243183	0.006544289	0.024388532
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-oxobutyl)acrylamide	0.012000947	0.242119357	0.008302369	0.0933731	0.052967394	0.010090686	0.653247696	0.011079827	0.883835882	0.009363575	0.023854306	0.127212253
Isatin	0.176242656	0.275065418	0.046491483	0.178221515	0.053509846	0.094868372	65.79404071	0.049192013	96.33319585	0.572411193	0.18276329	0.252679342
"2,4-OCTADIENAL"	0.033653958	0.0773626	0.044999939	0.044049443	0.053384808	0.022468059	3.391039014	0.037613979	4.558686479	0.019653594	0.041198916	0.07310679
Geranylhydroquinone	0.003634887	0.078990876	0.003434893	0.033154563	0.014302235	0.002548111	0.419987907	0.00308909	0.541957088	0.003390164	0.003287715	0.048804637
pC-HSL	0.007219692	0.131026649	0.00544507	0.009284443	0.036550039	0.005697451	0.359451025	0.010723745	0.473254553	0.003230922	0.012196651	0.053432772
2-Naphthalenesulfonic acid	0.324994151	0.18022696	1.985464245	0.164090094	0.254883846	0.161419537	1.171661908	0.450403847	1.249254433	0.304633623	0.149806326	0.215277097
Aniracetam	2.261305658	41.36872467	1.778219189	10.50194866	9.741160722	2.715677819	1.612714405	2.523731794	0.742222428	2.04856217	3.953738602	23.37398816
3'-hydroxyacetophenone;3-ACETYLPHENOL	0.046292064	0.378378627	0.069228301	0.070108246	0.052912772	0.021052721	16.92617294	0.059220848	21.91141073	0.069279854	0.051624435	0.2188588
anticapsin	0.058881159	0.139060482	0.12205263	0.034971418	0.085891514	0.056195131	0.501538743	0.145902683	0.672979836	0.104153531	0.147010683	0.212456514
3-Methyl-quinolin-2-ol	0.121040784	0.13510046	0.081159675	0.041864047	0.06893565	0.047733735	0.656549513	0.083740842	0.888303198	0.069948407	0.072268547	0.151055618
3-hydroxy-2-methyl-1H-quinolin-4-one	0.005481626	0.207293522	0.006563102	0.069116858	0.024305386	0.00798287	0.56950073	0.008007559	0.789845466	0.015074497	0.016645839	0.083433944
2-(4-Hydroxyphenyl)ethanol(Tyrosol)	0.010903458	0.614658053	0.004810319	0.302148505	0.043806951	0.006892218	0.58883864	0.005079893	0.795399989	0.004968931	0.013385891	0.106721675
Ibuprofen	0.003040086	0.174478968	0.002253173	0.087853593	0.025537106	0.007918248	0.427330978	0.002929932	0.551432668	0.005289984	0.007302596	0.095008465
Isoniazid	0.002746864	0.024834076	0.00205536	0.016326118	0.00376329	0.00143907	0.386114078	0.002092991	0.49824592	0.002245585	0.002116125	0.011062338
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone"	0.091927567	0.289365182	0.080823925	0.130231088	0.059994131	0.027149863	10.86634777	0.037259309	14.38368956	0.029488779	0.038834493	0.129652101
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate	0.008867328	1.036254208	0.004303546	0.44597612	0.101234098	0.019803255	1.716081313	0.007203025	0.779788969	0.00585139	0.039633099	0.223064537
[Similar to: 2-({2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid; ?Mass: -1.9609 Da]	0.009125299	0.026704205	0.013556185	0.011621664	0.026292868	0.014362811	0.330693858	0.029890761	0.426731049	0.012852725	0.043957336	0.039043439
MFCD00002953	0.026014473	0.398220923	0.007119059	0.168504533	0.042662831	0.008296239	0.633942442	0.008702354	1.090035208	0.009519883	0.010726696	0.108926907
3-(2-Hydroxyphenyl)propanoate	0.03592741	0.717680662	0.056532088	0.319792363	0.099818614	0.054273888	21.81406658	0.056211269	27.84176847	0.02968665	0.04116454	0.302822667
2-Methyl-6-oxohepta-2_4-dienal	0.016170166	0.191303996	0.008327073	0.085208609	0.034052154	0.004805515	0.525563066	0.012564299	1.034803633	0.008826105	0.012104665	0.090954733
Medroxyprogesterone	0.082603518	0.038494424	0.004551632	0.00643919	0.010212923	0.050715669	0.445921471	0.007660794	0.602348265	0.005630881	0.006402624	0.098024474
(9Z)-(13S)-12_13-Epoxyoctadeca-9_11-dienoicacid	0.006415904	0.092991082	0.013689879	0.02004548	0.00743993	0.007460129	0.304720946	0.01015239	0.425598887	0.003272865	0.00230726	0.041133848
thyronine	0.009010909	0.742317405	0.002227749	0.126824661	0.147818638	0.019167695	0.275678677	0.00767673	0.343370192	0.005374893	0.029375215	0.434942117
YK6000000	0.005435993	0.177411384	0.007334887	0.065149322	0.017872079	0.004962194	0.468331595	0.01100684	1.056282202	0.004977335	0.016767238	0.050796815
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate	0.063022324	1.558415728	0.038977183	0.645352563	0.16770143	0.054880173	11.40578255	0.055217396	15.48811885	0.045252144	0.087413921	0.537299906
Arenediol	0.027561872	0.368232562	0.008390628	0.07153264	0.019147966	0.006254366	25.15770912	0.016757283	3.425755732	0.00335332	0.027804571	0.107942857
"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid"	0.004007779	0.159424141	0.004973794	0.056911722	0.014810014	0.003880509	0.205679144	0.005648884	0.277340509	0.004254019	0.009308596	0.076340234
Adipic acid	0.028750125	0.180643343	0.032395759	0.079092455	0.022192217	0.010425218	6.424735945	0.010896376	9.206323847	0.008932228	0.015737293	0.122612563
3-Methoxy-4-hydroxyphenylethyleneglycol	0.037255084	1.238553855	0.007314952	0.366755467	0.113125709	0.022187544	2.947692525	0.010041717	0.879233016	0.006674097	0.024395603	0.224645451
"2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridine"	0.019597886	0.792938066	0.011255809	0.141230002	0.099154068	0.011700134	0.476538995	0.035976377	0.643706248	0.023347381	0.045339225	0.274513738
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone	0.004001488	0.159209179	0.004965596	0.056836596	0.014786332	0.003874113	0.325634015	0.005639851	0.444920742	0.006431536	0.009294166	0.076209085
(10S)-Juvenile hormone III diol	0.008315026	0.0044675	1.573746194	0.005887296	0.006396161	0.004292313	0.212193669	0.008709193	0.530337278	0.006338766	0.006771149	0.012241958
Hexyl 2-furoate	0.011687952	0.351785461	0.00797845	0.183609944	0.020006187	0.014021712	0.519697758	0.008095493	0.702004868	0.008695355	0.007453168	0.092782999
Juniperic acid	0.035910807	0.025297598	0.011750448	0.011986742	0.005325543	0.010060251	1.377722551	0.006573859	1.422395587	0.005817566	0.005340463	0.024205719
[Similar to: NP-017667; ?Mass: -148.1169 Da]	0.047924442	0.02967309	0.040594894	0.02152043	0.060162095	0.023929043	0.191301325	0.081073561	0.265883846	0.062155446	0.012695987	0.008179764
(-)-Jasmonicacid	0.00367459	0.109802799	0.030609078	0.125852597	0.016872663	0.04060949	0.350055787	0.006123991	0.615162901	0.029790093	0.038394718	0.113765625
(+)-Bornane-2_5-dione	0.00835158	0.225896854	0.003992198	0.127570491	0.011921369	0.012210458	0.433896117	0.009458804	0.587651449	0.00770686	0.017237762	0.107414744
p-Toluenesulfonic acid	0.073965645	0.075190341	0.094351775	0.040345619	0.044421464	0.030923817	0.240954094	0.109535363	0.255251892	0.073109092	0.018662113	0.070973365
1_3_5-trimethoxybenzene	0.055936109	1.656172811	0.013532548	0.715278771	0.131991948	0.01339732	2.752789985	0.015421845	5.411669386	0.023406168	0.024701875	0.43031441
(+)-exo-5-Hydroxycamphor	0.029484487	0.044318956	0.010600637	0.015890823	0.016926616	0.017928572	0.337286569	0.028075796	1.06702128	0.012986548	0.010314319	0.05330298
Stiripentol	0.006197858	0.150243367	0.002574745	0.052223164	0.009612165	0.003540303	0.615071712	0.002751926	0.85392874	0.002603856	0.003653001	0.068927845
Benzoic acid	0.05160989	1.11909661	0.015365094	0.360900494	0.114897663	0.0352692	6.889691936	0.021676666	31.5507172	0.031333718	0.034629471	0.250445815
Coniferylalcohol	0.041335122	0.461336597	0.032339173	0.174432778	0.058877712	0.033050305	5.091996857	0.017113249	8.222416238	0.022632755	0.035283201	0.148911664
[FA(18:3)]13S-hydroperoxy-9Z_11E_14Z-octadecatrienoicacid	0.009224164	0.106484558	0.012236114	0.028756051	0.006750168	0.004484786	0.385220302	0.004538985	0.51498475	0.004334157	0.006524304	0.032432295
Ripazepam	0.004979674	0.201869297	0.003812384	0.032767343	0.007517425	0.001986645	0.543436861	0.004696922	0.726497785	0.001810206	0.012050506	0.007315459
3-Oxododecanoicacid	0.049737297	0.074825864	0.160254941	0.08573256	0.035248249	0.041707382	10.40770711	0.040279208	13.66332978	0.04223774	0.026881435	0.11273974
Cuauhtemone	0.005911084	0.053876719	0.006160813	0.013759072	0.002140671	0.005185461	0.427680222	0.003856984	0.571747623	0.003219645	0.00336184	0.012857349
Hexylresorcinol	0.038843039	0.077841632	0.015245862	0.034000299	0.018888327	0.026981267	0.288381432	0.012608323	0.385524956	0.012580546	0.014577543	0.064357131
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione"	1.028248567	0.479247515	0.27567134	0.2483375	0.915112467	0.81700377	0.308033504	0.248596889	0.41179698	1.340264188	0.423449866	0.281460379
Corrinoid	0.00483934	0.084483163	0.003983308	0.033378012	0.005226114	0.003544845	0.989553068	0.004225856	1.311292249	0.003882993	0.003978051	0.016996059
Gynocardin	0.002787257	0.103263634	0.002161167	0.104132508	0.026763857	0.003754601	0.564943768	0.004559273	0.75524946	0.004167106	0.008229346	0.026586615
Iloprost	0.034932754	0.077470368	0.007681634	0.016881386	0.011730868	0.025639171	0.270391538	0.019982141	0.35666279	0.023260862	0.025813454	0.115886755
"(2Z)-3-(3,4,5-Trimethoxyphenyl)-2-propen-1-yl acetate"	0.002414324	0.083203684	0.001871488	0.04344499	0.010632142	0.002327239	0.534572319	0.001512082	0.714647153	0.001500378	0.00366358	0.014104982
4-[2-Amino-3-(beta-D-glucopyranosyloxy)phenyl]-4-oxobutanoic acid	0.003248638	0.019354073	0.002609503	0.027246566	0.003980631	0.003077722	0.658460251	0.003292269	0.880267696	0.002993946	0.003991584	0.010361961
Octahydrocoumarin	0.053957558	0.183988949	0.046163978	0.093084969	0.060776074	0.058828903	1.986565427	0.052323132	1.319019243	0.039889005	0.045668586	0.10585992
Butylparaben	0.046496285	0.188837032	0.029289061	0.087889673	0.033500198	0.04142606	1.858852313	0.03065341	0.987372374	0.028019014	0.045774055	0.085244593
orysastrobin	0.017791163	0.018446511	0.012255117	0.016773962	0.021127806	0.019082721	0.281543986	0.032571052	0.362156369	0.024764599	0.015122965	0.012641107
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate	0.037135038	0.019047032	0.051887367	0.044947202	0.091819664	0.07275878	0.391936808	0.129582049	0.501718997	0.126677316	0.177169096	0.129906279
Sarmentosin	0.004663625	0.125828006	0.003754065	0.139803453	0.025551925	0.008080673	0.953622771	0.005809967	1.263679724	0.009818043	0.014858856	0.06501106
Uplandicine	0.320885113	0.163224625	0.200159157	0.150224292	0.271835519	0.289316327	11.02789669	0.322890921	13.87206306	0.337906134	0.269545279	0.280720792
Brassylic acid	0.01231086	0.015941917	0.014845822	0.004014755	0.00395561	0.00859052	1.387184869	0.009193252	0.544266835	0.045261741	0.008718515	0.020365212
Testolate	0.006619099	0.044972633	0.00184391	0.013401993	0.010306638	0.003120025	0.298635693	0.003800212	0.384141816	0.00322711	0.004379002	0.026225949
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinic acid	0.020595622	0.03900233	0.014767315	0.009446403	0.012504243	0.005829251	0.454897391	0.012128325	0.585144757	0.018127304	0.041491834	0.004386843
Vanillyl alcohol	0.037391307	0.853842342	0.01035114	0.218650248	0.063260809	0.017812	3.340942978	0.013453602	2.765032994	0.018521704	0.031720368	0.246974211
theodrenaline	0.002293116	0.047845887	0.002983152	0.037119255	0.010233518	0.003238585	0.483297359	0.004602538	0.616225261	0.004255267	0.004616123	0.014874527
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone	0.011854439	0.040273559	0.031695659	0.01925468	0.02183262	0.015034406	3.246577315	0.013775138	2.272750583	0.017819201	0.009769147	0.038906795
3-Amino-3-(4-hydroxyphenyl)propanoate	0.090478194	0.190096016	0.151836753	0.0652265	0.133585049	0.135606031	0.997851952	0.182437412	0.867419563	0.153215028	0.293673115	0.244093838
12-Hydroxydodecanoicacid	0.025989837	0.0264001	0.114867297	0.037998207	0.018392192	0.019289979	0.730581337	0.027928648	1.084213724	0.023656067	0.020642612	0.028249179
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one	0.051186029	0.260930916	0.042619211	0.10602414	0.046536334	0.036457616	7.056062708	0.039786436	8.217294644	0.031868772	0.044531465	0.102243253
(-)-Isopiperitenone	0.001435925	0.077612187	0.001271595	0.010445408	0.003397992	0.002020194	0.435440739	0.001369941	0.552385012	0.00104815	0.001879935	0.008311427
4-Coumarylalcohol	0.185564443	0.302975222	0.081481001	0.149132323	0.189058843	0.160273866	5.509594282	0.172488349	6.75691368	0.169786232	0.164288502	0.222747004
Methylprednisolone	0.003005689	0.167280467	0.001792239	0.08010399	0.025403916	0.003275944	0.617054863	0.001513941	0.786771926	0.002007739	0.002841209	0.068370089
"14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid"	0.004467371	0.169340473	0.003252223	0.070159853	0.007473965	0.002875813	0.967730236	0.002639883	1.247673321	0.002683701	0.003792362	0.033754127
Hexadecanedioicacid;Thapsicacid	0.01315571	0.026797635	1.881695753	0.007042881	0.007745385	0.007341359	0.411864706	0.007607856	0.492996974	0.009097045	0.006745712	0.014701189
MFCD03411993	0.008861287	0.093818123	0.012554902	0.034201766	0.006234239	0.007378732	0.576258623	0.008296568	0.733206915	0.011467757	0.013651336	0.022717292
"8-Hydroxy-5,6-octadienoic acid"	0.091410921	0.393570286	0.030098066	0.37395473	0.058768686	0.0305145	15.96391957	0.026334634	21.49157479	0.044585038	0.062051054	0.129650162
10-hydroxydecanoicacid	0.042254338	0.03617739	0.013206586	0.045362009	0.039524879	0.028145457	5.818427648	0.049798003	7.764947888	0.050846391	0.044165731	0.036697194
10_16-Dihydroxyhexadecanoicacid	0.002637659	0.006009341	0.352697117	0.002275424	0.003182884	0.003179433	0.325125305	0.003019533	0.404761456	0.003079014	0.001254918	0.002364324
rolodine	0.016278512	0.247389078	0.00484347	0.082240081	0.022026223	0.012101025	0.484832201	0.011953174	0.631094921	0.010324871	0.019359611	0.109309384
"3,5,5-Trimethyl-2-cyclopenten-1-one"	0.002351309	0.079916525	0.002203195	0.052046017	0.011858029	0.003773742	0.760677822	0.002903217	0.967854044	0.00213426	0.004743781	0.018962702
Candimine	0.001348107	0.119103539	0.001324023	0.042662771	0.009565283	0.000939672	0.452001124	0.001082982	0.581022017	0.001077772	0.001335919	0.039991963
2-Hydroxy-3-(4-hydroxyphenyl)propenoate	0.052770092	0.124104047	0.069663567	0.103116308	0.131423693	0.109306482	9.380275086	0.16193452	26.55913222	0.160775474	0.179461432	0.057305773
3-Hydroxynonanoic acid	0.088534787	0.04813001	0.100785909	0.088891054	0.088627767	0.092642885	12.14425124	0.104164647	14.68645809	0.113212024	0.091682771	0.040163835
"2,3-Dinor-6-keto-PGF1?"	0.001666689	0.116110179	0.002552425	0.08138638	0.005383716	0.005389931	0.564564947	0.002274411	0.718328379	0.001846069	0.002737318	0.011204592
Octylaldehyde	0.042254338	0.03617739	0.013145937	0.045149557	0.039525385	0.028145457	6.488080853	0.049569312	8.72705386	0.050729964	0.043962906	0.036697194
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate	0.008728197	0.008676965	0.021199683	0.003140415	0.007448599	0.007018543	0.155863222	0.039495622	0.205799596	0.00891296	0.010583526	0.002572109
N-Undecanoylglycine	0.18330743	0.202564376	0.227124754	0.189491744	0.293016959	0.361432026	0.386827035	0.320559377	1.819249058	0.291823801	0.271311191	0.251961807
Dodecanedioicacid	0.007438503	0.047787941	0.230420876	0.014509598	0.008860371	0.012677181	1.060016719	0.013615793	1.874697063	0.011651291	0.009985256	0.019221236
3-Methyldioxyindole	0.014751029	0.012446946	0.037408278	0.041025588	0.054562296	0.027901859	0.225983454	0.0642213	0.62689862	0.021178895	0.098035276	0.017344625
8-Hydroxyhexadecanedioic acid	0.003947965	0.003318533	2.997342915	0.003808579	0.003846381	0.003480322	0.554628838	0.004792325	0.705686097	0.006048205	0.004900858	0.00544064
R79646H5Z8	0.001215152	0.006088471	0.008957509	0.007342039	0.00290499	0.002456657	0.300664471	0.002683293	0.38255266	0.003226543	0.001169035	0.00484467
2-coumarate	0.133127213	0.156614378	0.209330997	0.046631891	0.30290068	0.17278365	3.3513196	0.309065848	3.926100539	0.119150294	0.51151234	0.109260352
Kyotorphin	0.000961505	0.001682931	0.041589788	0.001546333	0.000837836	0.000717033	0.329850891	0.000787141	0.419688217	0.000711483	0.000914583	0.001303304
Tetradecanedioicacid	0.00291399	0.002659668	0.955402192	0.0032455	0.006095951	0.00494742	0.750987926	0.004985177	0.480918317	0.007167445	0.006401888	0.021312445
Succinic acid	0.164705135	1.754000996	0.146534343	0.369935899	0.27293232	0.236450522	2.443111661	0.211598252	24.10384969	0.109797008	0.289197346	0.332279848
"(1S,2R,3S,4S,6R,7R,8R,14S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl glycolate"	0.015160465	0.036228268	0.018018965	0.046664031	0.025627512	0.02086781	0.391233723	0.041385519	0.497789116	0.021009181	0.023591851	0.021487257
"1,5-Diphenylcarbazide"	0.00460049	0.140131945	0.010788085	0.067107423	0.022070274	0.00981802	0.698454202	0.010201162	0.888683361	0.010089275	0.010479851	0.04923269
D-Glutamate	0.016637181	0.094518629	0.062517681	0.14484291	0.142193392	0.019760036	0.212799689	0.049566128	0.306622732	0.008234597	0.085498162	0.017171721
1_2_3_5-Tetrahydroxybenzene	0.078990696	0.170295109	0.053757501	0.107618446	0.088578957	0.032734124	0.445003965	0.005946317	0.566204081	0.02981321	0.068686051	0.108477226
2-Carboxy-cis_cis-muconate	0.729643781	2.066337256	1.213989927	4.428999705	2.50199012	0.450648278	1.00962192	1.023779879	0.90545139	0.184703732	1.452466302	0.529375215
3-Hydroxytetradecanedioic acid	0.001545983	0.001842591	0.482378907	0.001088124	0.000809634	0.001782051	0.344352555	0.002641679	0.452737807	0.002180731	0.001940754	0.001631114
9_12-Dioxododecanoicacid	0.006112727	0.053790138	0.055430339	0.046584085	0.013423214	0.014256932	1.579446236	0.020479057	3.208308092	0.012376977	0.012066524	0.001948727
"1-(3,4-Dimethoxyphenyl)-3,5-decanediyl diacetate"	0.009300583	0.038222276	0.007629003	0.058291282	0.029839221	0.023747981	0.19613438	0.023161169	0.28619844	0.033102609	0.044787265	0.011548721
Iclaprim	0.002076248	0.010377104	0.002098349	0.014224501	0.003690609	0.001963604	0.462463949	0.003547764	0.60802486	0.001977599	0.002623643	0.012005384
4-carboxy-2-hydroxy-cis_cis-muconate	0.070187218	0.022684938	0.526959312	0.065681465	0.064939133	0.031420352	0.531330379	0.044623838	0.698567056	0.008430737	0.049207503	0.923190562
2-Hydroxyhepta-2_4-dienedioate	0.008937307	0.036415245	0.01174836	0.049130737	0.009602832	0.015574688	0.151761453	0.015024377	0.191731425	0.002870385	0.006199656	0.01075987
N8ONU3L3PG	0.056346425	0.004401525	0.017713137	0.045238551	0.041227248	0.037269406	0.235528832	0.036269063	0.309661727	0.02998794	0.024605127	0.139527301
Sesamex	0.084212819	0.065511922	0.059694032	0.026790011	0.082110741	0.086540391	0.128228951	0.067584321	0.174826153	0.06941007	0.090529375	0.036367249
Phe-his	0.003688632	0.020279855	0.009564756	0.018291336	0.00874205	0.004013612	0.186471889	0.013543871	0.231585558	0.00946641	0.011627645	0.007409135
norhaman	0.0078342	0.003875328	0.006058786	0.00380552	0.004368922	0.006679764	0.180185973	0.004453035	0.223778872	0.00283376	0.006740048	0.004911835
Pantothenol	0.005775405	0.002093984	0.008663654	0.006222972	0.003988966	0.002783785	0.196942993	0.002985143	0.269153683	0.00275793	0.004600017	0.006451192
3-Hydroxy-4-methylanthranilate	1.632902828	2.295632851	1.426483896	1.238235429	2.089591837	1.648457288	3.887685864	1.7964424	29.29964283	1.926072577	3.001564769	3.789937637
Emedastine	0.015306187	0.025495965	1.958039678	0.007428176	0.008100846	0.009537395	1.593989541	0.007842692	2.052729776	0.007654907	0.009333514	0.021586754
"trans,trans-Muconic acid"	1.150401282	3.966911558	0.946954659	1.219854721	0.814810147	0.448351843	1.8764155	0.275566401	2.416436162	0.091130736	0.493864824	1.604027987
Uracil	21.24627677	51.63643818	39.41289106	23.69473029	25.8626737	25.95527955	178.5509868	30.05403644	199.4474547	23.63152833	52.95000774	73.80902844
2_4_6/3_5-Pentahydroxycyclohexanone	0.912353918	1.511581162	0.865460624	0.755478158	0.963139451	0.706456351	9.160950308	1.030649398	32.09927227	1.010807893	1.239387394	1.487977958
Mesaconic acid	1.889301764	2.116755584	1.847447702	1.321346572	2.298303248	1.384385195	171.0310532	2.372619498	177.2838659	0.495905152	0.551193801	2.480856078
1-deoxynojirimycin	0.135487736	0.211805381	0.043343139	3.439722126	0.019631918	0.071400853	75.46136656	0.012488587	103.7435542	0.027454073	0.02911911	0.06494713
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -36.0726 Da]"	1.018985287	0.664748472	0.305303707	0.188974562	0.265112322	0.156469141	44.01421777	0.849552924	53.1753057	0.174111128	0.200992257	0.375069351
2-Formylglutarate	0.948526652	1.454944731	1.83247808	0.878743799	1.084177915	0.665159612	25.15625924	2.402086438	5.770307613	0.629298531	1.277456099	1.225255186
3-Pyridylacetic acid	7.43915908	16.23188447	15.09005307	3.937389876	8.126082064	6.453587097	27.6625841	21.09095193	39.17149261	13.63007333	12.16259672	17.66529602
4-methylthioanisole	0.529585764	1.182038727	1.091411275	0.280996419	0.587816909	0.478705151	2.689735798	1.478581766	3.804247685	0.978414639	0.884769182	1.242316746
1-Amino-1-deoxy-scyllo-inositol	0.007785432	0.009556076	0.005375432	2.231007887	0.004408609	0.00424706	2.422957347	0.00593037	3.187012809	0.004682919	0.005384429	0.008881322
"(3-Methyl-3H-imidazo[4,5-f]quinolin-2-yl)azanyl acetate"	0.112510989	0.254310987	0.096891343	0.07076795	0.092108521	0.078448296	1.046130334	0.120767418	1.390239221	0.075395238	0.177537697	0.186676932
D-Apiitol	0.119453847	0.149670211	0.147125263	0.095684379	0.118199612	0.102899197	2.295325144	0.193085968	2.943827464	0.15665526	0.186187592	0.167263964
Acrylic acid	0.620737143	10.94567156	0.405261089	7.181090449	1.922887353	0.795149881	52.02594048	0.391141901	67.73117396	0.424367433	0.642326387	2.546931382
4-Nitrocatechol sulfate	1.109569899	0.804005221	1.022551128	0.145014423	0.948482184	0.934169799	8.712678411	1.620201386	11.63021876	1.479522083	1.709453561	1.199083807
Adenine	18.47305023	15.54980933	23.44434681	8.217694236	23.51882176	23.54033372	464.3115327	32.96444153	556.3591785	32.35273618	42.02930513	27.75980555
4-Acetamidobenzoic acid	0.656638343	1.829429273	1.575074781	0.557020998	0.227754601	0.568696046	4.611251959	2.4217937	6.155382596	1.269561336	1.182431982	0.868932909
"(E)-3,4,5-Trimethoxycinnamic acid"	0.037695472	0.262648065	0.034339344	0.037387435	0.025973223	0.017931232	1.111515556	0.066021196	1.436821376	0.01611469	0.025234539	0.066637357
Decyl beta-D-threo-hexopyranoside	0.033368791	0.035728787	2.820600514	0.011791393	0.016357944	0.012418105	4.494088089	0.03015771	6.038713796	0.014328253	0.017716204	0.03349835
5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-ol	0.028533072	0.713229639	0.050438396	0.443541368	0.179317126	0.044303615	2.550558362	0.104265675	3.325463451	0.071725102	0.174979857	0.385116492
Allopurinol	178.6586976	132.7318696	173.568349	78.62844998	118.7158739	82.02126234	19.50064006	267.745893	21.70867594	97.58391838	120.817929	123.0543621
Uridine	5.888053116	7.434409866	6.089904433	4.024593411	6.765033725	6.429482363	2.422372479	7.666165446	3.410193907	9.125418349	11.22292655	11.64419063
[Similar to: NP-019848; ?Mass: -353.2332 Da]	1.964475714	1.95700778	1.31948453	1.226533496	0.940824693	1.12005705	1.216771744	1.182622841	1.946092242	1.005654172	1.051221539	1.519099669
Dihydrouridine	0.037455488	0.052193209	0.034549012	0.030271898	0.029190032	0.038853608	0.829064021	0.053339827	1.178236588	0.006436572	0.06866926	0.070957634
1-Deoxy-L-mannitol	0.068680028	0.075587227	0.08383108	0.055122371	0.078843523	0.066429392	0.853411111	0.064465176	1.206000092	0.062284496	0.084696269	0.083877612
(-)-Quebrachitol	0.008522727	0.018410268	0.013675954	0.008592925	0.018832788	0.012747726	0.763200828	0.018867648	1.078519199	0.020592225	0.028668282	0.036424053
Acetyl-L-carnitine	0.107831083	0.20855236	0.199313801	0.055383244	0.075245944	0.065692763	1.174089263	0.272644301	1.65916724	0.095857032	0.177779435	0.136246761
2'-Deoxyinosine	0.053157572	0.058673038	0.073599583	0.045132163	0.068431722	0.03846405	1.044803068	0.127195572	1.476466124	0.063864655	0.131598503	0.120510966
Undecanedioic acid	0.06070164	0.11379063	0.10179019	0.08992238	0.149868775	0.130613881	15.72504337	0.190253338	20.57341372	0.3330136	0.124428616	0.133096102
4-Nitroacetophenone	0.042936637	0.17486205	0.074558234	0.080900201	0.052520238	0.076322542	1.206419317	0.107524678	1.704854539	0.084543437	0.057321937	0.074181176
1-Methylguanine	3.957714105	2.355565707	3.44678696	1.279899817	2.101905258	1.525925863	1.064163471	5.612185204	1.48769524	1.514228335	2.269425023	2.672977504
alpha-Ribazole	0.024554569	0.02652081	0.017305245	0.004203206	0.008476261	0.003603416	0.582827528	0.033097499	0.831555335	0.010989505	0.030935455	0.050623129
azidamfenicol	2.095089471	0.687911618	2.45514372	0.056763107	0.045726311	0.014878089	0.801843435	2.020964499	1.120973134	0.116668987	0.011716373	0.036531628
5-Hydroxyindole-3-acetic acid	0.040873664	2.648378843	0.085289557	1.054196754	0.265567746	0.058137163	1.081229024	0.132444564	1.511552799	0.096648231	0.120417249	0.527696966
Deoxypodophyllotoxin	0.002465619	0.003371028	0.0025645	0.001180112	0.003101998	0.00089585	0.355363567	0.003975607	0.514667533	0.001054407	0.001282936	0.00224952
Pterin	0.247461014	0.207569537	0.229022491	0.035418234	0.06549123	0.038947585	0.89645991	0.390462881	1.294027574	0.060562123	0.070291523	0.078801001
[Similar to: 2-(acetylamino)-4-(methylthio)butanoic acid; ?Mass: -0.0367 Da]	0.005993589	0.182639397	0.012032651	0.099001196	0.023833853	0.008216356	0.978527456	0.015044002	1.412490949	0.043524879	0.028953814	0.072844864
6-Pyruvoyltetrahydropterin	0.316931639	0.105740703	0.05782574	0.083544549	0.060764612	0.379336764	0.93292549	0.108609837	1.346665138	0.033539083	0.090533136	0.449692727
Adenosine	3.094566106	2.55970878	1.576263068	1.716609718	3.032835169	2.96629151	3.622974188	2.043328495	4.7074382	3.105732643	3.354960083	4.231949349
Erythritol	0.111318934	0.169327201	0.142293394	0.074326454	0.097102817	0.075701043	0.731117183	0.192488267	1.002024565	0.121123365	0.152951265	0.120910516
[Similar to: Xanthine; ?Mass: 85.0166 Da]	0.512722178	0.284945623	0.37826446	0.17226394	0.295928812	0.310189342	1.11389465	0.535358808	1.526635986	0.2411935	0.30681273	0.276152296
Phenylmethanesulfonylfluoride	0.061412683	0.063342012	0.024039019	0.01510511	0.032025868	0.009934749	0.68018543	0.032713784	0.932678938	0.01239606	0.022037889	0.047764608
(R)(-)-Allantoin	0.099822127	0.105484709	0.082577545	0.06760215	0.11005007	0.094341185	0.795356653	0.119698139	1.079275902	0.11801755	0.165742482	0.200681805
[Similar to: NP-016129; ?Mass: -208.1556 Da]	0.407621288	0.338018118	0.22135296	0.103533703	0.289386542	0.072072122	1.085155211	0.430485289	1.472884553	0.189733331	0.209625123	0.279670424
Xanthine	56.30098428	29.33362444	50.1764449	16.86158273	32.64082398	20.37274117	3.505741928	75.10316466	2.153539414	21.68253133	28.1861724	28.33482391
Enprofylline	2.051894377	2.770464914	3.035419004	1.92149766	2.098601129	1.382648767	0.82473074	2.993699395	1.390523933	1.59783688	3.26698497	4.202268459
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate	0.021464619	0.060594153	0.046496917	0.006739402	0.023003338	0.004396568	0.848679586	0.037737216	1.151915449	0.024749372	0.043391866	0.033832388
2-(acetylamino)-4-(methylthio)butanoic acid	0.475257608	0.39028932	0.45576827	0.185447605	0.458174859	0.46022496	0.830964742	0.659333042	1.118570687	0.603773678	0.960469334	0.987905237
[Similar to: Xanthine; ?Mass: 48.9739 Da]	0.003609527	0.040175632	0.003626051	0.009761925	0.003882334	0.00207968	0.951519988	0.00487207	1.292964932	0.002088013	0.002695385	0.016942624
"6-nitro-1,3-dihydroisobenzofuran-1-one"	0.366377937	14.55493045	0.521757926	6.315056214	2.483188115	0.569708539	2.620265643	0.57531149	1.728357469	0.615462943	1.33801865	6.709745732
butoctamide	0.001565988	0.002378546	1.484394872	0.000729129	0.000971751	0.00091371	0.54880846	0.001165339	0.801408228	0.000809631	0.001061245	0.002198977
RiboflavinB2	0.20025813	0.208163207	0.086572644	0.086150248	0.15902436	0.147206368	0.705393344	0.241998697	0.970425674	0.173033213	0.325495872	0.209836544
O-propenoyl-D-carnitine	0.001324559	0.002952132	0.154435708	0.002770176	0.00074415	0.000759911	0.501968665	0.000950864	0.666041084	0.000684809	0.000883811	0.002443774
Ro 20-1724	0.045776548	0.076586679	0.025997949	0.00571002	0.011592243	0.03456767	0.439138838	0.054051163	0.582674832	0.043356977	0.05048649	0.122117249
[FAhydroxy(4:0)]N-(3S-hydroxy-butanoyl)-homoserinelactone	0.002405771	0.005354305	0.006051229	0.123892432	0.001349585	0.001380835	0.912127137	0.001748669	1.210263089	0.001331846	0.001602873	0.003379731
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine	0.01353742	0.018787924	0.022670755	0.007106589	0.008784521	0.009662036	0.680984742	0.038276642	0.903569977	0.013272109	0.015941289	0.011070481
4-chloro-1H-indazol-3-amine	3.848731527	5.919084982	3.416091456	3.351080851	6.491089073	3.717553729	1.049268818	7.154069664	1.40917999	6.432481483	8.478183494	6.665459011
[Similar to: Biopterin; ?Mass: -0.0361 Da]	0.077393318	0.027693184	0.076989132	0.011262803	0.03768942	0.011871735	0.545048409	0.084740057	0.742252822	0.032449585	0.048188813	0.034727007
Xanthosine	0.084747137	0.092566369	0.099593481	0.022352215	0.058305606	0.023902682	0.518168936	0.155518593	0.760479354	0.050468722	0.068570523	0.057744435
8-hydroxy-7-methylguanine	2.493954013	0.741715304	1.758608443	0.651400698	0.998787162	0.950826741	0.983360868	2.439010642	1.334552913	1.303023398	1.536901456	1.05037311
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid	0.133688833	0.127328976	0.19789934	0.112661259	0.204721356	0.176801311	1.266245237	0.241400895	1.72938024	0.186772457	0.320452232	0.279352612
leu-phe	0.068483535	0.073724985	0.048679299	0.014610098	0.039062594	0.076386171	0.403573383	0.100944078	0.533467763	0.077589934	0.111497263	0.133464733
D-Arabitol	0.839937728	0.726106537	0.614722795	0.417670143	0.504981013	0.366343899	2.482436006	0.602785799	3.172456088	0.552132572	0.744653989	0.830079432
L-2-Methyltryptophan	0.00951477	0.007023673	0.009854044	0.005169909	0.009162316	0.006921723	0.248220117	0.012791016	0.341909343	0.007526451	0.012271232	0.010449912
"3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate"	0.008041969	0.019359424	0.008422567	0.002943737	0.005009017	0.006843356	0.576649045	0.009218524	0.762249666	0.005971928	0.005506323	0.033485266
N-Acetylvanilalanine	0.006674126	0.011549183	0.014077418	0.016947869	0.032491574	0.011866727	0.356477195	0.021994556	0.486383292	0.023541227	0.040664123	0.024657102
3-(Methylsulfinyl)alanin	0.070783888	0.035753052	0.062837329	0.035978225	0.078206261	0.017176513	0.525445131	0.037729102	0.716925896	0.030236306	0.043542693	0.037814519
[Similar to: NP-021698; ?Mass: -0.0816 Da]	0.039084139	0.029214334	0.028511671	0.018390729	0.024744403	0.023994492	0.539331214	0.035513642	0.718711751	0.021670772	0.024206629	0.030986422
1-aminobutylphosphonic acid	0.071989612	0.048514083	0.04405824	0.030396598	0.047956769	0.045693759	0.590925372	0.053375627	0.7904602	0.030391689	0.043335536	0.061228761
Guanine	64.61938389	46.59225024	39.27535231	29.86396968	43.83099034	42.54225852	7.352709444	50.35694729	3.653463551	29.95110625	37.56104945	60.96207025
Inosine	46.40109131	50.67064586	48.29638458	26.52299169	42.98101148	27.38610234	19.0494944	58.58784259	11.81783784	35.77552419	50.81892664	57.71094963
ETHYL PROPYL DISULFIDE	0.692985344	0.750140579	0.718459416	0.387448751	0.671295387	0.421095111	0.659628957	0.969710473	5.686842182	0.599467864	0.832998075	0.861698268
Tauropine	1.584240436	2.248111656	1.775661222	1.070460383	1.485813808	1.309877994	0.758750577	2.440889799	1.014954106	1.189718539	1.618381429	2.269588746
NP-021698	0.528023092	0.705539954	0.571134654	1.093748793	2.146754279	1.33345369	0.337690593	0.710905334	0.450005843	1.671576945	2.653729881	2.113804302
N-(6-Aminohexanoyl)-6-aminohexanoate	0.282706849	0.276867693	0.175945531	0.069781645	0.146555161	0.215198067	0.371895811	0.29135686	0.49558765	0.281338417	0.329260893	0.582044651
PKF118-310	0.109139339	0.084869687	0.09481609	0.044678945	0.057847391	0.05634712	0.974201904	0.166837335	1.284272462	0.049248192	0.063509124	0.060336863
Vorinostat	0.044543941	0.040398122	0.030613101	0.006333922	0.013660605	0.042651725	0.346765948	0.061734728	0.499362277	0.029831033	0.040698555	0.068705467
3-Sulfinoalanine;Cysteinesulfinicacid	0.595547477	0.500276377	0.277704641	0.237348289	0.260717784	0.216555427	2.984734298	0.207511089	3.024166611	0.17518283	0.246283568	0.345312651
Pidotimod	0.0249516	0.014145034	0.013423782	0.013384059	0.01803768	0.031373654	0.30932131	0.01173093	0.44033146	0.018108958	0.015236769	0.030436863
(2S)-2-Isopropyl-3-oxosuccinate	0.112566571	0.20224856	0.026588112	0.143991453	0.058578746	0.049164351	8.028029641	0.027208613	11.74532321	0.039272011	0.032888384	0.098727415
[Similar to: N-(3-cyano-5-phenyl-2-furyl)-2-methyl-6-(trifluoromethyl)nicotinamide; ?Mass: -188.0789 Da]	0.001062749	0.001097026	0.016010376	0.000914668	0.009991621	0.001389108	0.237540786	0.016532776	0.338148967	0.016127134	0.015974756	0.001085254
sn-glycero-3-Phosphocholine	0.050724593	0.002071601	0.005858583	0.001933827	0.004962054	0.003732937	0.429416705	0.008566113	0.589138332	0.012122031	0.011048397	0.058601149
[Similar to: Isoxanthopterin; ?Mass: -0.1244 Da]	0.012959815	0.003824589	0.007498591	0.009715268	0.00864904	0.005785581	0.716524048	0.007947606	0.986646773	0.006678195	0.008044944	0.013845603
4-O-(beta-L-Araf)-cis-L-Hyp	0.052022619	0.0790856	0.034110633	0.017638745	0.001864019	0.02146565	0.655933432	0.016736219	0.901748151	0.010114891	0.021360546	0.079379479
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -207.4489 Da]"	0.103845213	0.012853301	0.050820819	0.011355859	0.044767644	0.008315516	5.648600747	0.050927196	7.403322434	0.047185914	0.04933062	0.051961122
Paracetamol-cysteine	0.001282797	0.010522989	0.000670438	0.020077048	0.000622785	0.000664825	0.47705397	0.001337095	0.656898761	0.001048945	0.001036663	0.004451336
"1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid"	0.029750949	0.027611049	0.037286483	0.030474465	0.031967414	0.017849573	0.973546592	0.05160173	1.300142803	0.019424024	0.100721407	0.040759356
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9926 Da]	0.050703146	0.038363361	0.01967866	0.020984829	0.013249447	0.029901879	0.356703689	0.038062996	0.471644793	0.009049234	0.021280641	0.036505501
Biopterin	1.978707763	1.122566056	1.766746931	0.657732785	1.015022498	0.873056374	0.372544018	3.320788874	0.492589373	0.742349285	1.164230495	1.100482307
1-Methyladenine	0.397164993	0.001736679	0.587356896	0.116057621	0.157817264	0.154143414	0.553373288	0.219078305	0.731687499	0.090221537	0.076505095	0.166169871
Leu-Val	0.141980923	0.185616652	0.135656866	0.060203791	0.096913031	0.128063651	0.428512884	0.175680531	0.551361135	0.152774669	0.25187585	0.35447713
S-(Hydroxymethyl)glutathione	0.000863046	0.022529624	0.000636634	0.015565242	0.00302345	0.000486051	0.332443519	0.001126453	0.442223122	0.000950051	0.002230039	0.007577937
(R)-2_3-Dihydroxy-3-methylpentanoate	0.329139602	0.260278577	0.291442985	0.178670322	0.291421431	0.25719373	1.371667487	0.361650889	1.859452621	0.253989925	0.450660054	0.416386365
Ga	0.000870378	0.001280301	0.001356913	0.000635783	0.003351237	0.001400448	0.299577383	0.001697008	0.420533473	0.001723199	0.011563898	0.001234354
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -208.2231 Da]"	0.007356251	0.008722946	0.008636707	0.003509475	0.006602155	0.004754574	0.218066584	0.01149566	0.285577978	0.007639575	0.015118083	0.010433592
D-(+)-Tryptophan	2.547695279	2.000413053	2.622866243	1.169291999	1.971789425	1.571444957	0.48552832	3.743209106	0.68156317	1.876745439	3.129024042	2.623113805
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9885 Da]	0.152099684	0.118070474	0.123483363	0.060794008	0.093681568	0.082970079	0.4699726	0.144892635	0.659726738	0.0845331	0.132730495	0.156986464
HEPES	0.017986354	0.048220557	0.058260871	0.030892366	0.047506135	0.013849613	0.4683533	0.087707728	0.657453636	0.045388424	0.100166834	0.077885925
HP1760000	0.006879545	0.003276758	0.005179739	0.002562731	0.003111247	0.003716382	0.443288288	0.004769759	0.592695555	0.0037306	0.00461505	0.002452701
4-Imidazolone-5-propanoate	0.02584061	0.039479369	0.031384497	0.01573349	0.021963719	0.020734758	10.34895501	0.029941166	17.10089377	0.032228402	0.045839091	0.037603035
Asp-lys	0.002384355	0.003268605	0.001532341	0.002365522	0.003009091	0.002632999	0.341429932	0.000867162	0.465236175	0.002526117	0.00570842	0.007477498
"1,7-Dihydroxy-3-methoxy-2-prenylxanthone"	0.00418234	0.007117446	0.008810811	0.005734016	0.006276609	0.004371638	0.306326171	0.011634401	0.430898082	0.008388722	0.013815046	0.007255291
hexobarbital	0.026044739	0.026300396	0.019653812	0.008447156	0.005672974	0.028852176	0.216417399	0.045982922	0.303179932	0.025349183	0.055919011	0.067415742
Acamprosate	0.031390948	0.015484544	0.020656201	0.028875396	0.090932233	0.023025369	0.423174377	0.029566213	0.576902993	0.065039932	0.104425645	0.036897696
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8809 Da]	0.003594123	0.004528936	0.003512993	0.005493602	0.005941674	0.010676732	0.246392012	0.00658535	0.335078345	0.007612399	0.005578102	0.00545448
[Similar to: D-(+)-Tryptophan; ?Mass: -60.1386 Da]	0.008215526	0.029108721	0.011912197	0.003837262	0.01424987	0.030949711	0.246804501	0.019467069	0.335639305	0.003645761	0.016243566	0.022362021
[Similar to: D-(+)-Tryptophan; ?Mass: -0.1174 Da]	0.007995109	0.028984957	0.012274407	0.007128858	0.015247783	0.031429006	0.339423119	0.017936652	0.461595066	0.011177784	0.017381097	0.022708325
Octyl (4xi)-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-xylo-hexopyranoside	0.005713912	0.006699348	1.364119321	0.004406296	0.004509324	0.004467716	0.909112784	0.00499035	1.215522993	0.004434582	0.00476008	0.006427517
Dambonitol	0.053848572	0.051183139	0.095522265	0.035679476	0.058865005	0.068556099	0.403135457	0.093196637	0.724398624	0.048650379	0.072417558	0.112698621
iproclozide	0.043370275	0.085250891	0.042853811	0.015253847	0.022922717	0.028488523	0.406001531	0.037174736	0.543574634	0.017717062	0.025987768	0.082074698
Val-Met	0.021693493	0.016259493	0.026586486	0.006286696	0.019701575	0.025270956	0.223736505	0.045327071	0.291391639	0.040968441	0.047354825	0.056880976
alpha-L-Arabinose	1.744126737	2.360363441	2.083511861	1.311818379	2.114733436	1.597989024	2.437457669	2.468849896	6.062461153	2.202763362	3.324337874	3.300300388
Cytarabine	0.302770964	0.385212776	0.302497637	0.212439684	0.383964238	0.24365137	0.391270705	0.497597422	0.523852286	0.37073211	0.595551087	0.628678953
epsilon-(gamma-Glutamyl)-lysine	0.045410199	0.017283109	0.061208561	0.06140668	0.059736877	0.063043695	0.254414789	0.045960119	0.331346654	0.059746683	0.05490074	0.033601626
Versicolorin B	0.020159088	0.01646429	0.025128143	0.022661639	0.023051684	0.024126539	0.320098583	0.01884474	0.416892411	0.023135359	0.022943597	0.015710696
L-Phenylalanine	2.016922676	2.595464445	3.318482514	1.538601432	2.281999862	1.540502208	2.806781705	4.287234159	1.110034925	2.620015388	4.618912521	3.160848026
"2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one"	0.020159087	0.016464303	0.025128152	0.022661525	0.023051765	0.024126537	0.310886814	0.018844732	0.404895117	0.02313539	0.022943606	0.015710696
DL-Phenylalanine-6C13	25	25	25	25	25	25	25	25	25	25	25	25
N-[(2S)-2-Hydroxypropanoyl]methionine	0.043239939	0.032073665	0.05731924	0.031215541	0.051437412	0.060863609	0.594494535	0.082612732	0.80006479	0.069227045	0.106653393	0.073952808
"7,8-dihydro-8-oxoguanine"	0.483157709	0.304896724	0.429411751	0.240755692	0.33157318	0.242905363	0.260671306	0.492264433	0.35266512	0.220774736	0.316032092	0.45168811
Gly-DL-Phe	0.005054865	0.007075411	0.003743551	0.00115052	0.001415098	0.003978914	0.21080331	0.01206931	0.285198151	0.014408105	0.009276984	0.020873482
"L-Serine, anhydride with 5′-adenylic acid (1:1)"	0.041247352	0.016572118	0.023104568	0.024780326	0.022007676	0.036452205	0.383791931	0.022453479	0.535608262	0.02585671	0.010329901	0.02748428
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8808 Da]	0.094516055	0.074484354	0.069483253	0.042374878	0.034687494	0.047648669	0.324492212	0.103925585	0.459915302	0.032389858	0.061788057	0.054668306
[Similar to: D-(+)-Tryptophan; ?Mass: -84.1151 Da]	0.094518835	0.074485682	0.06948372	0.042375455	0.03468768	0.047647936	0.223956251	0.103928183	0.317421814	0.032390481	0.061790151	0.054668307
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid	0.03743624	0.026976156	0.016527584	0.016185249	0.016329786	0.027170582	0.415100011	0.010488307	0.573379809	0.012662157	0.010851768	0.032552533
3740	0.000887379	0.001244857	0.001515645	0.000497455	0.000630965	0.000589155	0.29673641	0.006980497	0.403285544	0.002216589	0.003457473	0.001237692
Guanosine	2.071158788	2.380512617	2.339875142	1.498777014	2.170946087	1.634689323	1.521302474	2.631371496	0.777511116	2.259799512	3.035233544	3.169479977
Isoxanthopterin	13.73759051	4.007368401	17.04730818	1.974725006	3.591100301	2.519704517	214.5504123	25.88380119	275.1963094	1.937466149	3.780632103	5.432488646
Oroticacid(vitaminB13)	0.110877471	0.084702811	0.25634828	0.177382527	0.327392391	0.25716379	0.245377856	0.326274184	0.366044063	0.411866554	0.531385516	0.358134894
Desmethyl Lacosamide	0.045260132	0.029216439	0.168201449	0.102191558	0.046603166	0.037710765	0.201587958	0.159245677	0.30072019	0.077171614	0.186085428	0.091204413
"N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine"	0.019195781	0.005383022	0.028973357	0.01504786	0.007935117	0.02312594	0.31939425	0.019359109	0.476458516	0.019898257	0.017385369	0.015237279
Treosulfan	0.712561843	1.049084752	0.615164431	0.436627236	0.431260996	0.571059639	0.485135893	0.621565074	0.723704723	0.614581616	0.635204058	1.268878996
DL-?-Leucine	11.01261739	14.22702098	20.58044019	8.702301097	11.38823129	8.766893603	38.73284538	32.32295499	61.04763922	15.98632633	24.85619954	17.00070432
Norepinephrine sulfate	0.071482334	0.059099452	0.081149183	0.030023104	0.038332456	0.037156901	0.484648137	0.081097345	0.72297711	0.055682796	0.069886488	0.075615019
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0356 Da]	0.017479655	0.023106265	0.022157372	0.009875425	0.015887146	0.018342724	0.462181493	0.027315423	0.689462344	0.021367842	0.024721922	0.04754036
"Glucuronic acid-3,6-lactone"	0.410301339	1.522559619	0.906503226	1.797971075	0.978266422	0.294583539	10.14277703	0.919535632	10.82871774	0.495699014	1.081507829	0.763272376
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1874 Da]	1.109591975	0.049401271	0.141895575	0.087924583	0.112742886	0.081928743	0.312540291	0.129851813	0.502361096	0.123581581	0.192164585	2.024385973
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -259.2454 Da]	1.109511973	0.018817357	0.141897294	0.087926763	0.112740706	0.081917103	0.343779142	0.129845257	0.552572809	0.12358386	0.192158467	2.024404106
Ala-Tyr(Alanyltyrosine)	0.074245287	0.103604354	0.140053055	0.022322271	0.067864869	0.059129312	0.235275268	0.132777479	0.378169294	0.109020947	0.143591064	0.194814781
"5,6,7,8-tetrahydropterin-6-carboxylic acid"	0.052820073	0.018428215	0.200311311	0.032325217	0.044015095	0.017700437	0.28853126	0.244738178	0.453653354	0.073251884	0.097278334	0.034662549
4-Pyridoxic acid	0.589422921	0.282875186	0.472620628	0.88327809	0.874368267	0.402729586	0.21481742	0.385530308	0.345286408	1.533911044	1.040265027	0.816517205
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0906 Da]	0.473624669	0.320894821	0.251378484	0.077679201	0.13138737	0.10768353	0.266877931	0.411894189	0.417257852	0.231923986	0.470429803	0.661441545
N-Acetyl-beta-D-galactosamine	0.483581378	0.468132511	0.556817284	0.318076687	0.510651333	0.35640711	0.26152636	0.999388268	0.409189593	0.482262178	0.817234308	0.705337214
Norepinephrine(Noradrenaline)	0.002947068	0.059414638	0.003666512	0.057329438	0.011722341	0.001997413	0.238342226	0.006440732	0.37361187	0.006100593	0.007694535	0.028098619
Oxaloglutarate	3.650903333	19.49739445	2.944899734	8.096831645	2.304309166	2.493802456	9.076778812	3.974899041	4.642216193	1.469600183	3.223676486	5.909353015
2-Oxosuccinamate	0.072009123	0.049351704	0.054362589	0.059521113	0.122697824	0.058414823	0.350170268	0.097709532	0.54890722	0.124473182	0.154441832	0.026880657
meglumine	0.067666777	0.030949429	0.178405001	0.137147493	0.183312339	0.153641781	0.187596013	0.186944464	0.295958986	0.155902631	0.189822384	0.036024326
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1962 Da]	1.068951315	1.603333525	0.830263148	0.489883959	0.54046348	0.995088556	0.557760311	0.90739402	0.878829857	0.586098119	0.60542786	1.449896594
8-Amino-7-oxononanoate	0.12246769	0.113590275	0.064080423	0.077419345	0.056870517	0.056652856	0.210733133	0.066215995	0.315031048	0.060816472	0.060761704	0.147198227
Fludorex	2.507647353	2.027199032	1.004480226	1.395764389	0.818474518	1.265082616	0.313046359	1.031426184	0.4919464	0.669636189	1.057782237	2.784604452
[Similar to: Pantothenic acid; ?Mass: 0.0070 Da]	2.94404206	3.240941462	0.677178449	1.104836488	0.882169793	0.91915997	0.506568762	0.736165212	0.55653393	0.883420157	0.461237981	3.888037478
Pantothenic acid	9.67203354	7.385184163	11.5464193	9.903855355	10.37006561	7.648169569	0.239188394	15.02785567	0.375880013	15.20072277	18.30270482	12.93608558
2-Amino-4-oxo-6-(1'-2'-dioxoprolyl)-7-8-dihydroxypteridine	0.061380008	1.541386766	0.03437502	0.829619615	0.148466622	0.021001007	0.574595433	0.093357209	0.928871438	0.04011403	0.044560671	0.317132338
Neopterin	2.992621268	0.891100686	3.00533406	3.203735889	3.001938194	2.362804979	0.413699634	2.781169172	0.65764775	1.021640847	2.504236786	3.082175972
(M)-murrastifoline-F	0.172303333	0.157264511	0.268492204	0.187388686	0.124337068	0.231770415	0.474310315	0.242335309	0.748568115	0.260007772	0.246013238	0.356867786
Thiocarlide	0.056990793	0.021337985	0.024277828	0.036774056	0.021945677	0.023910499	0.215460739	0.013813349	0.351827724	0.020681518	0.05282409	0.053620075
mebutamate	0.220368852	0.063853124	0.144573321	0.073243251	0.14694277	0.1419581	0.310597993	0.314364526	0.486805528	0.351760643	0.282717627	0.465559291
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate	0.746711917	0.791146758	1.690120779	1.572286182	2.001473293	1.213900383	14.60709858	2.096589198	13.04755769	2.365783889	3.177091884	1.737469301
DL-Malic acid	7.350062297	7.14906715	6.074970464	7.755146288	6.764776773	5.902090859	77.88992548	7.093801042	111.2881553	5.724278229	6.77471747	11.36104209
L-Djenkolicacid	0.404130932	0.563924625	0.302227501	0.270762018	0.172630756	0.29497749	0.924365258	0.262221805	1.405709086	0.313796546	0.309856038	0.907275175
D-(-)-Fructose	2.598700158	2.775498366	6.370221394	3.29363958	4.654616322	3.009048868	2.680974877	6.628110392	3.412967653	5.638585974	7.684009447	5.508171526
L-Tyrosine	0.432239421	0.475949461	0.732326302	0.6111315	0.771237145	0.535292192	0.347146096	0.799820294	0.435749435	1.001292089	1.446790634	1.139235421
Furagin	0.439564361	0.163445183	0.113957107	0.068025771	0.137207576	0.101859244	0.534874462	0.737976662	0.813399124	0.361483147	0.238918803	0.235807007
"1,3,7-Trimethyluric acid"	0.07135554	0.257436791	0.220173895	0.163648078	0.219587441	0.169049031	0.156443	0.228406743	0.237907412	0.249830303	0.244853865	0.027861008
AminoDHQ	1.215168462	1.143880938	1.236297806	0.988192895	1.097238574	1.068339346	2.599089325	1.470990839	3.508171687	1.218641328	1.649522276	1.728890225
[Similar to: NP-021038; ?Mass: -164.2242 Da]	0.658875116	0.678903297	0.732090214	0.521308387	0.631266083	0.437105681	0.303960739	0.893421931	0.502886823	0.845286928	0.97703645	0.964570913
D-Methionine	0.504280614	0.357426495	0.952583713	0.412188342	0.46447656	0.358425416	1.20677495	0.863243164	1.815372264	0.7477162	1.086407674	1.032940608
his-asp	3.028581761	3.346925352	4.039006668	2.115597547	2.353980126	1.926556681	1.052260202	3.837966565	1.669448629	2.566536478	3.534518881	4.750934135
DL-Lactic Acid	484.4438655	509.4776217	792.7965668	506.7927234	677.9413607	569.776907	4622.743538	916.1435846	7146.520064	937.1892736	1122.050952	1017.355514
D-Iditol	0.289674221	0.075982084	0.769438003	0.313591257	0.387072528	0.281091732	0.585694999	0.47891582	13.20860587	0.37235706	0.369836566	0.25991931
clazolam	0.147319558	0.167281808	0.119691532	0.135707063	0.143437612	0.134162123	0.376009094	0.123866594	0.577670387	0.14919891	0.158083204	0.232479783
Cyclopenol	0.508022504	0.553666838	0.384277145	0.446473511	0.397412172	0.359636756	0.372386481	0.453169212	0.572104893	0.47828554	0.53380794	0.638323874
1_3_7-Trimethyluricacid	2.406771906	4.581210174	3.035497754	1.57866382	1.483765649	1.136560486	0.460962733	3.188564326	0.698239765	1.576840704	2.342200794	3.503889632
[Similar to: Glycerophospho-N-palmitoyl ethanolamine; ?Mass: -267.2023 Da]	6.810502375	6.144303171	7.839641813	9.194365624	9.653234312	7.342279778	6.485948672	10.04584325	6.094101241	10.07458968	10.72344608	8.008776655
Secnidazole	0.41887107	0.397175906	0.444014356	0.651495497	0.377161566	0.467166131	0.709761113	0.577702982	1.055717492	0.367690994	0.494065762	0.508884837
Ethylmalonic acid	26.12867197	19.3087346	41.90957753	8.99421399	9.903367894	8.672472528	84.13544697	37.18252409	118.2145626	12.60628917	15.20897449	19.75116038
N-Acetyl-DL-serine	1.111784918	1.109753333	1.521154732	1.158492294	1.389593932	1.114129241	1.837813358	1.745562059	12.40904731	1.791528414	1.944494639	2.315357321
Ethyl acetate	1.891240523	2.928038898	1.007867728	0.448381669	0.445827392	1.425366601	1.054708427	0.353756344	1.403815627	0.192819767	0.196439311	3.69738919
Methionylleucine	2.372539555	2.302900865	1.635469116	1.585732473	1.565727748	1.980488167	2.683176746	1.604264928	4.248284538	1.475182176	1.482161686	2.618994069
N-Acetyl-D-glucosaminate	0.166590969	0.173207342	0.24029363	0.839102988	0.155005523	0.117238173	0.425485263	0.220535181	0.648812071	0.21608781	0.276174453	0.322180281
Taurine	266.9841449	305.4498291	317.3175517	236.8880207	298.2339944	237.7234567	107.2927907	376.2052937	83.93924951	355.5517932	447.1705594	450.8712925
5-Aminovaleric acid	4.347702198	6.230219024	5.542458877	3.724609918	3.734437482	3.230863557	31.97617661	8.969751107	54.87709638	5.131357993	6.383184322	7.770979244
Tris(hydroxymethyl)aminomethane	0.076449388	0.05606253	0.175128037	48.37796931	0.263300767	0.151739228	0.566964671	0.496860277	2.085520887	0.715724235	0.641689963	0.369768802
Deoxycytidine	1.533694103	2.12400675	2.340817255	1.454457786	2.815648766	1.721632204	0.342433764	2.069835886	0.514402497	3.315835567	4.133005029	4.269013108
3-Methylcrotonylglycine	0.030844572	0.452750855	0.01743068	0.540302857	0.135025474	0.031750985	5.91559083	0.023862239	5.240916011	0.053383912	0.061966617	0.258788798
formyl-isoglutamine	0.083366952	0.108995807	0.119124411	0.115482063	0.2343101	0.16417116	0.203207273	0.131002367	0.321656793	0.213614573	0.307140861	0.356089046
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid	0.565130654	0.524592674	0.807016725	0.430499924	0.035933648	0.302408351	1.655214024	1.053965767	4.901636061	0.608972449	0.645488145	0.056563026
5-hydroxy-2_4-dioxopentanoate	3.553244247	7.038768053	6.70373936	8.577116075	5.852982329	3.812289629	191.3352454	9.063261629	133.1094161	6.855954085	8.488993733	7.329793155
DA9185000	11.1725761	14.28747311	2.900771902	4.380200614	2.599953737	5.377519763	1.120611211	2.525256315	1.491532151	5.683355481	5.361180135	10.50746859
2_2'-Iminodipropanoate	1.059599786	1.065590295	0.991393965	0.707386096	0.867921292	0.643281687	1.46113828	1.106079039	2.232033524	1.031486755	1.214733048	1.136124286
4-Acetamido-2-amino-6-nitrotoluene	0.075471992	2.576680316	0.101803224	2.837281185	0.891348391	0.148922397	2.566665381	0.123803806	0.97780936	0.270730877	0.492265584	1.557903594
L-gamma-Glutamyl-L-leucine	0.722066399	0.542406977	0.968649241	0.329101712	0.870267449	1.385602565	0.995044961	1.903499729	1.487466161	2.12302	1.872959057	1.495619262
"(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid"	0.112190592	0.080254249	0.103064183	0.050810439	0.093300539	0.069703231	0.201290675	0.111085469	0.307013207	0.08810489	0.133142048	0.133978838
Terephthalic acid	0.128981999	0.131641958	0.11726214	3.81024019	0.14657561	0.140549729	18.19604484	0.072685168	32.58276094	0.077921599	0.140673621	0.31350189
[Similar to: NP-018741; ?Mass: -280.1107 Da]	0.63804644	0.796482235	1.091403397	1.717502025	2.257799559	1.051572314	13.56700965	1.922217014	13.14342156	3.126158595	3.986603978	1.528811007
Pregabalin	0.09560351	0.098392754	0.127595393	0.081513199	0.108277358	0.086673339	0.26126171	0.168136804	0.387737132	0.141003064	0.186222324	0.145509926
S-Sulfinatoglutathione	0.337974955	0.405737633	0.092570228	0.145137148	0.104714812	0.116553972	0.133501636	0.080825085	0.196269877	0.081405561	0.086232683	0.342133896
Glycerophosphoglycerol	1.257850061	1.643670464	0.963616399	0.607534563	0.781727904	0.519222059	1.432974032	2.214195699	0.736264047	0.970684652	1.300916964	1.362315439
3-(Pyrazol-1-yl)-L-alanine	1.638924622	5.43660974	1.476054579	2.49734122	2.473771396	1.924041586	318.5903922	1.728038284	146.6440043	2.228786103	2.627567518	4.799579682
4-(beta-Acetylaminoethyl)imidazole	0.967555001	0.846245337	0.916319681	0.850031187	0.970517947	0.99472947	0.344133594	0.85514093	0.53459615	1.220991914	1.379617382	1.871146704
N-Acetyl-L-histidine	156.4455613	137.8147005	147.346721	137.840678	162.4186647	164.5862943	24.71303534	137.9973498	19.56040348	186.4357458	224.3999273	300.1510562
8-DEMETHYL MEIQX	0.44964121	0.408754897	0.43156704	0.40195289	0.46992457	0.497319209	0.343444329	0.438746658	0.533525408	0.534732309	0.701475163	0.843756217
Creatine	26.01666377	28.97256985	30.9418833	23.59753375	31.97871836	23.20599961	3.167621061	39.81878611	1.501757573	38.53053349	47.27950616	44.42320504
(+)-Flesinoxan	0.030735524	0.050591681	0.018446361	0.020920169	0.02665897	0.016929959	0.311077898	0.034181983	0.484675589	0.030507801	0.017212893	0.038036991
"4-Amino-7-(alpha-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile"	0.091183965	0.070937659	0.063798666	0.087455624	0.048596856	0.038710658	0.248074835	0.119408376	0.386513531	0.066126266	0.084254162	0.094620687
Prazepam	0.020363788	0.013370577	0.01931995	0.023973313	0.021277594	0.017924097	0.186218691	0.040303725	0.29598526	0.030463783	0.02037522	0.029698807
1D-chiro-inositol	14.3290666	15.58506841	17.69726613	10.3092622	14.64088698	10.6686431	15.76907754	18.812631	12.08749514	16.65603483	17.17373713	21.34704528
"Salicylic acid, 5-nitro-"	0.225653133	0.066908586	0.157520071	0.060273136	0.059998089	0.050631203	0.655898152	0.224311852	0.744015318	0.037691641	0.033111087	0.114138738
1-Methylhistidine	0.172519264	0.170307177	0.226096594	0.286780761	0.481712812	0.240368536	0.381204075	0.249326889	0.571329758	0.555082648	0.843724466	0.429970193
pyrazosulfuron	0.075010165	0.072510581	0.094287082	0.140638474	0.167869755	0.112858887	0.394807999	0.087624061	0.591020265	0.188340448	0.221107714	0.217195292
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine"	0.14805432	0.141652944	0.170514397	0.370307358	0.404521166	0.203004168	0.363434888	0.188991364	0.544055298	0.454087783	0.706155146	0.365814203
MEIQX	0.061234012	0.063423133	0.078909467	0.184245253	0.206344066	0.088127797	0.378628832	0.09729854	0.566800351	0.219659036	0.331038629	0.175863373
N5-(L-1-Carboxyethyl)-L-ornithine	0.18420817	0.19272587	0.216132776	0.168925493	0.124221234	0.148680237	0.406614592	0.297526475	0.603497272	0.278310742	0.413347139	0.487167563
4-Oxoproline	16.6466947	18.7195189	18.27490781	14.91986359	17.87169584	15.26220052	39.61859315	16.82524311	98.49361182	18.94439992	21.51388178	29.52527875
Zalcitabine	17.52682408	18.17119906	22.21721268	49.25454385	52.74546428	26.59483181	3.848848315	24.53085046	3.670900284	57.76807305	86.99717233	48.71832829
O-Succinyl-L-homoserine	0.163897877	0.169726239	0.238045418	0.835602526	0.153083306	0.115428557	0.197805045	0.218434003	0.308530951	0.214082858	0.273937379	0.317889097
MFCD00025555	0.10266223	0.093229572	0.116952305	0.179796663	0.057782052	0.063093332	0.292811153	0.143181398	0.456718905	0.087812474	0.085124094	0.116509013
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -470.3203 Da]"	0.160176888	0.185475526	0.177634089	0.059299293	0.087331527	0.05660123	0.456236413	0.149596564	0.686129962	0.076041418	0.080993364	0.178748717
6-Acetyl-D-glucose	0.463362389	0.578725913	0.807931338	0.515059521	0.197095646	0.414491003	2.244842265	0.803559976	2.822757983	0.380926494	0.840661619	0.663004793
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -455.2549 Da]"	0.043501986	0.034839401	0.356889816	1.896574813	0.226616752	0.074593485	0.258191726	0.363321867	0.386755875	0.266711767	0.567704662	0.103768788
N2-Acetyl-L-aminoadipate	0.012708441	0.017512702	0.028161887	0.081071454	0.021107372	0.011581352	0.255916113	0.019628615	0.378727792	0.020313108	0.037861853	0.01526582
Azanidazole	0.058332902	0.045269345	0.050324138	0.102515444	0.032463765	0.033201036	0.234354184	0.067131925	0.354260907	0.063880321	0.087341788	0.094031954
Ascorbicacid-2-sulfate	0.049132267	0.085635187	0.057409891	0.173120035	0.153308572	0.113420867	0.191855996	0.096595148	0.299212615	0.22086971	0.265358157	0.198173223
trimethadione	0.01270824	0.017512539	0.028162347	0.081068562	0.021107717	0.011581169	0.279196244	0.01962881	0.435425735	0.020313311	0.037862472	0.015265578
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine	0.656336788	0.673671773	1.089460141	3.073576335	0.773385336	0.540607401	0.219617174	0.886036636	0.331949062	0.909753744	0.809103181	1.037197612
2-Aminomuconatesemialdehyde	0.036496667	1.148039176	0.072167887	1.819205209	0.407712136	0.07609377	0.188402297	0.083600835	0.284768102	0.098845284	0.228926626	0.553304076
beta-Glycerophosphoricacid	17.00241416	29.49286182	3.588068053	6.275792987	5.132510248	4.621669408	16.24115019	5.709815173	40.27728532	5.731823755	6.776081243	28.24298386
Peroxydisulfuric acid	0.230886528	0.279482146	0.103792318	1.145028079	0.556986368	0.613436371	25.31143308	0.204250026	37.44422974	0.525979403	0.465163234	0.344032269
Maleic acid	8.402071739	9.983203937	11.49290935	8.457235414	9.956823619	6.849245987	15.97830046	14.15107318	22.12081208	12.01956858	15.66133256	16.40966272
N5-Ethyl-L-glutamine	0.462906628	1.114924052	0.848696033	0.460379597	0.34198156	0.280369189	0.805575344	1.786472108	1.224904155	0.463108449	0.448242617	0.586347657
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid	136.5413337	161.7832287	178.5313975	188.2995865	214.8273868	173.507548	58.21180468	210.6993342	54.79239314	248.4979892	315.0874551	273.2386056
2-Aminomuconate	0.852992488	0.996533635	1.095959487	0.160926408	0.052458078	0.061958252	1.846776654	1.242087338	2.588078376	1.44324062	2.006208045	1.753037019
2_6-Diaminoheptanedioicacid	1.472229398	2.199646286	2.760447488	1.525818926	2.123598317	1.739044433	0.89970952	3.463393585	1.396469276	2.757547863	2.702058454	3.271873402
(R)-2_3-Dihydroxy-3-methylbutanoate	2.787957359	3.620269868	2.557106657	1.551928213	1.005137898	1.750727224	0.247441464	2.080716098	0.386489094	1.171590557	0.97715084	4.385558824
D-(-)-Glutamine	110.4066127	133.8135341	143.5070905	101.3655	118.5985584	97.63056965	41.42079289	161.4803318	59.63731842	134.3346279	185.0991521	195.7180316
6-Acetamido-3-aminohexanoate	0.125546889	0.157728164	0.194227788	0.083803866	0.199027581	0.076317415	0.248259277	0.185714039	0.381185229	0.124920789	0.287165939	0.171150851
Succinyladenosine	0.791454893	0.682429698	0.884355366	0.593327652	1.167057293	0.688716898	0.488324814	1.264433146	0.749789528	1.499477972	2.202349682	1.234869339
[Similar to: Taurine; ?Mass: 129.1076 Da]	0.096514973	0.076484064	0.172191579	0.049841194	0.177088738	0.158925849	0.562716823	0.206662422	0.847486736	0.066266341	0.084139317	0.031718299
Ggamma-L-Glutamyl-L-glutamicacid	0.048644509	0.027843542	0.097165977	0.041463822	0.093307883	0.040850054	0.224619354	0.141362315	0.3416072	0.198626844	0.260568882	0.075929638
sn-glycero-3-Phosphoethanolamine	10.11837147	10.62453825	14.36127706	9.896344933	15.28436793	9.39826831	12.49267108	17.65793407	11.37283933	17.61748615	16.7203757	15.06367892
D-Ala-D-Ala	0.783985811	0.826355738	0.959937828	0.427696573	0.545435358	0.642132556	0.351021217	1.255232339	0.528706327	0.955894568	1.00420995	1.894345736
D-Erythrose4-phosphate	0.43685536	0.319224464	0.36394396	0.375497209	0.425389347	0.523462202	0.881857033	0.486809449	1.399571089	0.836418337	0.799818402	0.617895879
2-Dehydro-D-gluconate	2.482942537	2.784944668	2.972672319	2.146558502	3.183932189	2.669017234	2.503514144	1.721588954	10.12645577	4.10622446	1.617176537	4.842405083
Nitrilotriaceticacid	0.025192087	0.076307353	0.033629442	0.061363605	0.025148645	0.079638663	1.477745515	0.131126536	1.765814562	0.240336483	0.235413988	0.045740429
Streptamine 4-phosphate	1.0082654	0.619549143	4.786333254	1.717688514	5.513548924	2.295010993	0.740024896	8.113960911	1.174576317	7.206843547	10.99761589	1.55676127
L-Homocysteicacid	0.141610945	0.165915883	0.227794262	0.215739913	0.362184969	0.188347916	0.515662732	0.322326925	0.818466022	0.452970377	0.612468132	0.331804882
N-Formyl-L-aspartate	0.194278085	0.233578371	0.38535612	1.544056568	0.448359785	0.348891327	3.424704111	0.352402878	4.656706638	0.609262524	0.797214647	0.389694998
D-(+)-Maltose	2.442126023	2.61250249	3.682511357	2.307145166	1.732438049	1.073494083	48.03233412	3.798235607	82.07849476	1.663326215	2.423436803	3.048055494
[Similar to: Glucose 1-phosphate; ?Mass: -69.9743 Da]	1.937367596	2.558447659	0.92307176	1.200891163	0.858837533	1.15691464	2.832065818	0.764881869	6.006853337	0.777014995	0.639081017	2.068133958
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol"	0.257535213	0.164630578	0.687010473	0.299103882	0.718849763	0.377851691	0.223648305	0.990577505	0.326950131	0.996216606	1.182983826	0.444512482
(2R_3S)-2_3-Dimethylmalate	2.433041353	2.525718865	4.935675492	3.137021162	2.418374301	1.495386453	79.8623837	4.557943884	123.2258095	2.750404365	3.275699245	3.367720501
L(+)-Citrulline;2-Amino-5-uredovalerate	1.833723065	1.540672401	2.715033257	0.905898404	1.213303343	0.885503616	78.09649846	2.683049751	3.991157732	1.35028981	2.249639831	1.750222971
[Similar to: Taurine; ?Mass: 129.0430 Da]	0.612315508	0.501851235	1.26798818	0.64724733	1.197918195	0.675971936	0.375763271	1.908702509	0.536578777	1.911530662	2.128839762	0.934919192
N-Acetyl-L-citrulline	0.023067507	0.012604142	0.089989684	0.074428182	0.032756639	0.016372555	0.425363742	0.067054874	0.607406775	0.023299522	0.087953374	0.080370562
gamma-L-glutamyl-L-tyrosine	0.119176484	0.11036317	0.168869292	0.091166262	0.151284486	0.200792191	0.297896421	0.266300857	0.42538723	0.228791914	0.284435093	0.267799283
Ala-Pro(Alanyl-Proline)	0.751907067	0.479691815	0.983654922	0.333185935	0.575480098	0.831972322	0.427320603	2.259800961	0.616685539	1.987355679	1.237839064	1.29289613
Threonylserine	1.131204292	1.416260642	1.462213129	0.702941506	0.982525723	1.048334787	0.590505693	2.078480122	0.893071211	1.775825501	2.072201729	3.109384477
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1444 Da]	0.308806068	0.179976602	0.150697672	0.044933074	0.418522185	0.027359383	0.352050478	0.377826921	0.530837902	0.338939382	1.815612707	0.569906471
afegostat	0.149451161	0.162390899	0.216784082	0.156490081	0.192973133	0.134017907	0.717660198	0.302040388	1.108229886	0.297515841	0.40163216	0.172378294
EDDA	1.778495163	1.825209004	2.141882497	1.203615945	1.226460354	1.765451338	0.884629712	2.630610791	1.355440113	2.214297306	2.281455884	5.51657708
D-myo-Inositol1_2-cyclicphosphate	0.440536716	3.249515762	4.333199003	3.309366655	4.371203604	1.25224523	0.227174883	2.947617121	0.348122709	3.873769981	4.53881034	4.834935852
Octanoyl-glycerone 3-phosphate	0.144651857	0.059521271	0.101288629	0.025748911	0.071299344	0.145160831	0.297191817	0.2640376	0.455416633	0.192594468	0.16240375	0.205602151
[Similar to: Taurine; ?Mass: 128.9044 Da]	0.006453288	0.007619955	0.150693154	0.047432169	0.412236079	0.027540411	0.37305748	0.386164749	0.565112833	0.349628198	1.862974182	0.010158267
L-gamma-Glutamyl-L-valine	2.47210129	1.862522549	2.305361947	0.696133037	1.384204692	2.414010575	1.00297879	4.954338946	1.496773995	4.364892468	3.506357028	4.787029683
Glycylglutamine	0.062168334	0.030497627	0.0274681	0.018718405	0.055855683	0.061486291	0.495467409	0.076830184	0.802166414	0.076278678	0.071550027	0.09284792
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1445 Da]	0.331498802	0.193973978	0.46950121	0.39026831	0.672422177	0.685458074	0.407050571	0.489528669	0.620164774	0.720519767	0.695085031	0.720109819
N-(2_3-Dihydroxybenzoyl)-L-serine	0.136120023	0.09660041	0.371799259	0.198246517	0.388208631	0.263764081	0.310084202	0.527622696	0.46397031	0.545300421	0.675787402	0.30004387
Glutathione	0.458691061	0.033306482	0.133099484	0.281418877	0.01068207	0.085151161	2.911947986	0.05089683	2.909642069	3.050675625	0.03108692	0.059409145
?-Aminobutyric acid (GABA)	6.675003268	7.753567351	5.950027267	5.548972537	6.212234236	5.540367518	54.16224231	6.067754512	66.38477732	6.856956611	7.306519634	12.2598981
ophthalmic acid	0.491923529	0.376029388	0.626612562	0.485052426	0.530449465	0.438724257	0.622395049	0.882465473	0.923668544	0.952875336	1.092388856	0.813338511
L-Glutamic acid	561.5776032	613.879477	495.6242201	435.2082058	466.1391444	438.716199	465.7634896	480.9697172	853.1124873	551.1547307	554.7808367	993.9749775
S-Allyl propanethioate	0.454736841	0.537326332	0.457276161	0.389811396	0.406810127	0.420026811	0.567060407	0.452858436	0.836162094	0.485116116	0.536819123	0.92106529
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid	0.078466878	0.084822556	0.118609861	0.069146473	0.084670894	0.075694536	0.229805496	0.14048687	0.334572915	0.106405857	0.102765213	0.163759025
N-Gluconyl ethanolamine phosphate	0.272490794	0.580428785	2.002946197	1.399919173	2.50285913	0.959830158	0.576888348	2.702171031	0.857177293	3.319453051	5.686188241	1.052103651
"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate"	0.015368855	0.018586358	0.069639458	0.063604949	0.12870948	0.126133192	0.543897788	0.061008451	0.808157827	0.078079998	0.130876574	0.033888652
N-Acetylneuraminic acid	13.42320306	14.02380777	22.31237943	12.76277286	13.44815649	8.195400629	162.1809454	22.35356542	132.6304135	14.88773192	26.01805192	20.64920007
D-Ribulose 5-phosphate	1.063954496	0.334558767	2.38624563	1.836869161	8.027921171	4.329673185	1.479120138	1.896433592	1.251002424	7.515735543	9.014039547	2.255164213
Ser-Ser	2.045412858	2.141633001	0.727340573	0.223241218	0.287000648	0.708582168	0.774820944	1.142025327	0.78403031	1.249866277	1.085761549	3.804336805
3'-UMP	7.672419123	3.679792783	3.626859004	2.770780681	3.661064111	4.53881915	4.851216968	4.487887181	2.59905251	5.057670528	6.169541352	5.66567839
gamma-Glutamyl-gamma-aminobutyraye	1.786932041	1.448344562	1.4795076	0.460540273	0.938103246	1.201862802	0.333092209	2.119693799	0.495514892	2.150691484	1.787077261	3.204822408
[Similar to: ?-Cyclodextrin; ?Mass: -408.1256 Da]	5.910556213	5.123882243	8.184394856	3.909518476	1.204959915	2.834525787	1.157791825	8.480826494	2.094365279	4.420408451	5.187273072	5.810638523
1-Deoxy-D-altro-heptulose7-phosphate	11.2595016	10.44152133	17.23208329	12.45001504	18.08430271	15.22301052	1.352671838	15.92119109	1.019236425	18.78562352	18.77305189	20.87013473
APM	0.216466685	0.195009909	0.19085237	0.059279969	0.050436839	0.062243808	0.291684732	0.235259056	0.437464895	0.061155596	0.060929446	0.142648298
"3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropyl hexopyranoside"	3.890031985	3.407609036	5.163809395	2.508981648	2.592825679	1.850567317	8.05135996	0.411242408	7.673246383	2.89743618	3.310854117	3.933841887
Gly-Ser	0.439519396	0.614974024	0.261236407	0.2182176	0.163056762	0.214838267	0.566065817	0.218861164	0.846711197	0.268494037	0.192096786	0.893802403
N-Succinyl-L-glutamate	0.170791517	0.133814624	0.427145924	0.354379142	0.466228882	0.295383249	0.208423185	0.545565005	0.312556412	0.685444229	0.496383223	0.323812749
[Similar to: [(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile; ?Mass: -115.1459 Da]	0.030947908	0.014285529	0.228331573	0.153326089	0.272783063	0.214849197	0.264291884	0.268759	0.395323106	0.262159588	0.405292506	0.141810901
[Similar to: UDP-N-acetylglucosamine; ?Mass: -321.0007 Da]	3.872599793	0.791203314	1.059286638	0.988444212	0.998643972	1.145502995	2.413288097	0.993238363	1.110471163	1.066913404	0.243833449	1.676492391
2'-Deoxyguanosine 5'-monophosphate (dGMP)	14.72162264	13.44521824	12.09428531	12.84262478	21.67536488	20.55910909	59.68606574	16.8237831	105.4729838	25.17546627	30.7610564	31.37226678
N-Acetylaspartylglutamicacid	0.473616103	0.306745226	0.686047971	1.158135332	1.096491132	1.170476868	0.251446902	0.602754185	0.387189434	1.403288473	1.02935331	1.598552525
UDP-N-acetylglucosamine	1.13259517	1.123430829	6.691396578	3.929643337	5.656925365	4.085259471	0.269512588	9.401160498	0.415008904	8.110696202	8.435224486	3.723498648
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate	2.031510956	2.067546601	1.088006445	0.917410428	0.90637637	1.06700456	0.437245659	1.074966445	0.363690342	0.901066245	1.016770723	3.415640695
GMP;5'-GMP;Guanosine5'-monophosphate	4.433066717	4.739306991	7.202166092	6.426379017	7.707881722	7.96074887	21.12141368	8.158697656	40.46229045	9.549516491	10.29487551	14.98553208
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -279.9745 Da]	0.216747158	0.361004396	0.714483132	0.013769961	0.016238217	0.013473713	2.460302321	0.601698442	1.741171892	0.033910711	0.020733589	0.033978736
D-Xylulose 5-phosphate	7.379008322	6.157685007	5.838336193	7.076128573	9.010197278	13.66452637	15.8892574	5.39511948	5.376893775	8.722455331	10.00221743	5.994694143
3-Dehydroxycarnitine	0.057982311	0.052279598	0.05353873	0.027265014	0.034349217	0.023594197	0.440056049	0.07609536	0.664769575	0.046377599	0.060008309	0.029084509
miglustat	0.101726081	0.114207754	0.11532744	0.066754344	0.109646153	0.058270644	0.492747504	0.154177248	0.74436779	0.125784355	0.163133893	0.136459388
glu-thr	0.62978354	0.592377653	0.08374651	0.102889349	0.088405683	0.187526162	0.892738151	0.202668439	1.344039306	0.185603631	0.177884372	1.128067527
Pyrophosphate	4.711491841	4.926481315	6.520291742	5.055778898	16.8281687	9.232442379	1.961460107	4.320338026	1.294838287	8.886734181	10.56084582	14.16709043
MFCD00037215	0.577743868	0.681051143	0.137888184	0.073089086	0.085386637	0.168297823	0.889441597	0.204882352	1.046814459	0.29786662	0.169897616	1.279482297
2-Sulfosuccinic acid	0.236703488	0.182359718	0.422113528	0.009227661	0.198225025	0.141808254	0.360932425	0.211588883	0.379602816	0.259665444	0.219773702	0.30020671
3-Hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid	0.052586033	0.035117997	0.040369898	0.030801235	0.02914162	0.05755682	0.560167725	0.057212595	0.824953383	0.043798121	0.041389442	0.065720446
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9749 Da]	0.229656722	0.204850046	0.748650585	0.958390503	2.103996768	0.868517449	1.11219146	1.176444927	2.160447227	1.516089989	3.46319178	0.920774958
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.0452 Da]	0.350600601	0.354443482	0.803569367	0.643909166	1.067512337	0.546910418	0.400842346	1.209309258	0.590316498	1.493429319	1.765780987	0.79114714
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9653 Da]	0.350600855	0.354443846	0.803568479	0.643908654	1.067512274	0.546910914	0.453949018	1.209309261	0.668526161	1.49342923	1.765780883	0.791147952
Uridine 5'-diphosphogalactose	0.503789324	0.555907446	0.844422052	0.487382021	0.61690429	0.404255545	0.490241641	1.274924697	0.726703214	0.951519595	1.026059656	0.717595602
Glycylglutamic acid	0.927362538	1.118892609	0.321857597	0.29049026	0.305595699	0.381569315	0.688150962	0.531414014	1.025601718	0.455034448	0.602253554	1.351874481
alpha-Asp-ala	0.479066745	0.550077824	0.157985141	0.090116448	0.112568552	0.124888423	0.341935114	0.171966464	0.771865322	0.170395516	0.193669734	0.618959919
?-D-Fructose 6-phosphate	31.80011065	32.80371055	41.99551234	30.22965639	41.29328502	35.56207524	109.6442306	32.85298568	142.0598088	44.72110448	53.12172913	69.18243779
D-glycero-D-manno-Heptose1-phosphate	5.343528998	4.248688189	6.707446146	4.943995064	5.724409181	6.302129593	4.342866672	4.938306214	2.489732505	5.234552511	5.632903725	8.761081479
[Similar to: 17(S)-HpDHA; ?Mass: -123.1991 Da]	0.524712302	0.60191491	0.385468923	0.316705766	0.035015384	0.29827477	0.640490301	0.528542621	0.975235072	0.450344441	0.462600205	0.786467134
2-Phosphoglycolate	1.010506767	1.188840549	1.095922041	0.861034188	0.938160627	0.851800399	1.162869836	1.191137638	5.867476579	1.081601329	1.157566867	1.954309858
asp-gln	0.661278592	0.617439633	0.294015466	0.200388194	0.159401927	0.234360872	0.736017165	0.354180728	1.113009148	0.227368908	0.269835113	0.879804513
[Similar to: ?-Cyclodextrin; ?Mass: -306.0930 Da]	0.643807015	0.524930521	0.776811968	0.494764949	0.456233676	0.335156886	0.543908821	0.936275463	0.817226727	0.505959546	0.57653677	0.630861
beta-Aspartylserine	1.023113032	1.019666785	0.592338824	0.395638005	0.439185842	0.451622409	0.474744511	0.652367624	0.712603251	0.593803436	0.628136449	1.711276629
carglumic acid	0.962906017	0.961356794	0.548313294	0.511956644	0.492616723	0.448449419	0.481938603	0.615824276	0.675865179	0.623909578	0.603124661	1.374486071
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol"	0.233780098	0.218461862	0.162083394	0.095628542	0.015737415	0.143596864	0.496079821	0.225968972	0.730341001	0.176429715	0.157687494	0.440361875
glu-asp	0.574854968	0.491066835	0.683823244	0.360031903	0.476659182	0.589801298	0.28888935	1.114391698	0.447067954	1.02351061	0.841921877	1.463903546
Lysylvaline	0.022467527	0.029642512	0.030634309	0.014906953	0.009341753	0.009616914	0.427623441	0.027274484	0.639241554	0.035299074	0.025239671	0.107869765
L-serine phosphoethanolamine	2.470103289	3.001679057	5.108210993	2.888357716	5.189777414	3.383238658	2.313349778	5.271298258	5.005830306	5.194382547	6.897289687	4.510672867
Saccharopine	0.281456926	0.342980617	0.635987529	0.245466088	0.392989102	0.303300482	0.725991933	0.721555681	1.094740467	0.452811145	0.615916017	0.427879463
Citicoline;cytidine5'diphosphocholine	0.291978268	0.318761381	0.413572097	0.266446721	0.366684275	0.264117751	0.352766423	0.521780093	0.531944862	0.542905469	0.61840789	0.579097282
beta-Aspartylaspartic acid	0.07618322	0.07317685	0.140016326	0.070965912	0.025151605	0.149501054	0.614747758	0.342708029	0.97103988	0.37517333	0.287033153	0.285964774
5-Phosphonooxy-L-lysine	4.033124102	5.535886322	6.237966588	3.940461442	9.369831581	5.956866505	21.13936148	9.648151261	14.77157305	9.997257325	13.412075	5.708040844
DL-Arginine-6C13	25	25	25	25	25	25	25	25	25	25	25	25
D-Arginine	2.916869953	3.446814297	4.676777272	2.984961297	3.201564788	2.252266077	2.544200782	5.800357903	2.69463584	5.00805548	5.464785836	4.440078283
Glucose 1-phosphate	10.28457505	11.34708377	13.28674988	8.303728232	12.09339312	9.209241469	135.9812692	17.15818042	175.1000193	16.71903106	19.66508431	17.89523341
L-Anserine	1.885547204	1.868900426	2.803785497	2.131086649	2.709012789	1.862900614	0.46487492	2.859233534	0.680753056	3.894198397	4.87462969	3.05777866
gamma-L-Glutamylputrescine	0.282490308	0.418708424	0.260236684	0.238446474	0.293717157	0.4319173	0.54818127	0.439127901	0.826230541	0.562495661	0.650956315	0.878227784
Cystathionine	1.349755046	2.912913749	3.057882779	2.895822158	4.615626214	3.029147693	6.302125904	5.197886825	4.363227619	5.299042564	9.485735899	4.921080466
L-Glutathione oxidized	1.527100859	1.988367961	2.866828283	2.120426809	3.122275171	1.994767656	10.97885255	4.530479303	23.1686034	4.231346998	5.213117363	3.225332435
3-Methylhistidine	0.533975749	0.833864447	0.785102648	1.381504446	2.838149368	1.031684419	2.424524436	0.99989185	3.615322685	3.318948337	4.993363283	1.923643886
"[Similar to: Ethyl N?[({4?[(1E)?2?{4?[(1E)?2?(2,5?dimethoxyphenyl)diazen?1?yl]?2,5?dimethoxyphenyl}diazen?1?yl]?3?methylphenyl}(ethyl)amino)methyl]carbamate; ?Mass: -360.2395 Da]"	3.485933857	4.762809544	6.415629533	3.76655255	5.023818517	3.873921731	73.12265395	8.275096786	17.87975952	7.490180953	8.347849	7.163202753
alpha-L-Glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-D-glucopyranose	0.025612376	0.012758544	0.035556757	0.018644483	0.018223854	0.007306113	0.330051925	0.028172777	0.509108068	0.013110912	0.035805723	0.013650382
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Calc. MW	m/z	RT [min]	Area (Max.)
(-)-Isopiperitenone	150.10439	149.09647	7.069	8124017.865
(-)-Jasmonicacid	210.12552	209.1182	2.885	614361846.9
(-)-Quebrachitol	194.07923	193.07149	3.055	1568047.063
(+)-Bornane-2_5-dione	166.09886	165.09153	3.809	8169182.121
(+)-exo-5-Hydroxycamphor	168.11482	167.10722	0.802	2781243.91
(+)-Flesinoxan	415.19138	414.18402	4.617	1508971.115
(+/-)-6-Hydroxy-3-oxo-alpha-ionone	222.12559	221.11833	3.375	28156484.81
(10S)-Juvenile hormone III diol	284.19928	283.192	0.797	6710591.289
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol"
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate	192.026685	191.01941	4.95	29246646.34
"(1S,2R,3S,4S,6R,7R,8R,14S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl glycolate"			4.681	5326629.429
"(1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one"	280.133365	279.126065	4.687	5326629.429
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate	158.05726	157.04998	5.571	88701093.77
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-oxobutyl)acrylamide	263.11627	262.10899	4.051	131030114.3
(2R_3S)-2_3-Dimethylmalate	162.05231	161.044925	0.935	1564670.064
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate	235.08797	234.08069	4.571	74549398.81
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate	189.09986	188.09249	3.505	2347807.376
(2S)-2-Isopropyl-3-oxosuccinate	174.05234	173.04506	2.303	476531405.4
"(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid"	311.10464	310.09736	3.472	179348381.4
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol"	247.08077	246.0735	7.918	2297979.432
"(2Z)-3-(3,4,5-Trimethoxyphenyl)-2-propen-1-yl acetate"	266.11612	265.10875	5.535	99366867.04
"(3-Methyl-3H-imidazo[4,5-f]quinolin-2-yl)azanyl acetate"	256.095795	255.088535	0.871	19334519.22
(9Z)-(13S)-12_13-Epoxyoctadeca-9_11-dienoicacid	294.22027	293.21299	7.259	163961806
"(E)-3,4,5-Trimethoxycinnamic acid"	238.08398	237.07668	6.128	1189881.875
(M)-murrastifoline-F	420.18199	419.17472	8.522	45201668.47
(R)(-)-Allantoin	158.04334	157.03605	7.481	1524896.485
(R)-2_3-Dihydroxy-3-methylbutanoate	134.05775	313.11373	5.08	32959921.32
(R)-2_3-Dihydroxy-3-methylpentanoate	148.073515	166.044355	4.499	291599.033
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid	296.23576	277.21792	4.985	3250895.607
[FA(18:1)]9Z-Octadecen-12-ynoicacid	278.22517	277.21789	0.714	11971389.53
[FA(18:3)]13S-hydroperoxy-9Z_11E_14Z-octadecatrienoicacid	310.21513	309.20786	0.911	360764151.5
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid	175.04746	174.04018	0.76	5214207.71
[FAhydroxy(4:0)]N-(3S-hydroxy-butanoyl)-homoserinelactone	187.0841	186.07682	4.464	623625.0485
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid	190.047575	189.040115	5.094	10647334.31
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -36.0726 Da]"	234.11049	233.10321	1.778	45161524.61
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -455.2549 Da]"	417.14928	416.14201	6.417	20473648.34
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -470.3203 Da]"	402.0839	401.0766	0.748	8151615.246
[Similar to: [(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile; ?Mass: -115.1459 Da]	342.0125	401.0264	7.294	3730659.259
[Similar to: 17(S)-HpDHA; ?Mass: -123.1991 Da]	237.03092	236.02365	7.701	5179810.263
[Similar to: 2-({2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid; ?Mass: -1.9609 Da]	295.10622	276.08826	0.746	2375268.028
[Similar to: 2-(acetylamino)-4-(methylthio)butanoic acid; ?Mass: -0.0367 Da]	191.02491	190.01764	3.295	12464841.98
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0356 Da]	325.08299	370.08052	4.894	269867.0956
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0906 Da]	325.13798	324.1307	4.949	4298271.466
[Similar to: Biopterin; ?Mass: -0.0361 Da]	237.05006	236.04275	0.89	28289685.61
[Similar to: D-(+)-Tryptophan; ?Mass: -0.1174 Da]	203.97246	202.96518	7.668	488805458.8
[Similar to: D-(+)-Tryptophan; ?Mass: -60.1386 Da]	143.95126	202.96516	5.457	186027473.1
[Similar to: D-(+)-Tryptophan; ?Mass: -84.1151 Da]	119.97477	298.96335	3.245	73325314.03
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8808 Da]	299.97063	298.96336	3.573	476771492.6
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8809 Da]	299.97075	298.96347	2.241	10133101.06
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9885 Da]	300.0784	299.07112	0.792	13421614.11
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9926 Da]	300.08245	299.07517	5.023	19148632.2
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -259.2454 Da]	112.03702	283.0878	4.921	7887030.601
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1874 Da]	284.09499	283.08771	4.921	7887030.601
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1962 Da]	284.086245	283.07897	4.177	1686718.48
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.0452 Da]	289.99512	288.98785	8.596	5860841.632
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1444 Da]	289.89586	288.88858	6.898	17335707.82
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1445 Da]	289.89582	288.88853	5.734	37875833.44
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9653 Da]	308.00563	288.98779	0.85	24529389.77
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9749 Da]	308.01517	288.99734	7.555	31567648.12
"[Similar to: Ethyl N?[({4?[(1E)?2?{4?[(1E)?2?(2,5?dimethoxyphenyl)diazen?1?yl]?2,5?dimethoxyphenyl}diazen?1?yl]?3?methylphenyl}(ethyl)amino)methyl]carbamate; ?Mass: -360.2395 Da]"	204.03018	203.0229	9.212	82318781.08
[Similar to: Glucose 1-phosphate; ?Mass: -69.9743 Da]	190.05542	189.04813	1.221	113274356.3
[Similar to: Glycerophospho-N-palmitoyl ethanolamine; ?Mass: -267.2023 Da]	186.08322	185.07586	5.286	3524684.118
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -279.9745 Da]	325.10268	324.09434	7.43	5950088.698
[Similar to: Isoxanthopterin; ?Mass: -0.1244 Da]	178.91988	177.9126	4.27	624216.3973
[Similar to: N-(3-cyano-5-phenyl-2-furyl)-2-methyl-6-(trifluoromethyl)nicotinamide; ?Mass: -188.0789 Da]	183.00929	182.00201	4.18	1029256.919
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -207.4489 Da]"	256.82982	255.82254	4.305	3233266.32
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -208.2231 Da]"	256.05565	255.04837	4.477	831545.6587
[Similar to: NP-016129; ?Mass: -208.1556 Da]	209.99187	208.9846	0.722	35917002.91
[Similar to: NP-017667; ?Mass: -148.1169 Da]	180.03532	179.02802	4.04	1915202.844
[Similar to: NP-018741; ?Mass: -280.1107 Da]	148.03638	147.02917	6.024	34106062.62
[Similar to: NP-019848; ?Mass: -353.2332 Da]	213.10956	212.10229	4.94	12946713.29
[Similar to: NP-021038; ?Mass: -164.2242 Da]	241.95969	240.95242	7.547	597128.3382
[Similar to: NP-021698; ?Mass: -0.0816 Da]	223.00281	221.99553	2.929	80463253.35
[Similar to: Pantothenic acid; ?Mass: 0.0070 Da]	219.1177	218.11043	3.759	9781595.453
[Similar to: Taurine; ?Mass: 128.9044 Da]	253.9191	288.88856	6.913	17335707.82
[Similar to: Taurine; ?Mass: 129.0430 Da]	254.05769	253.05042	4.294	1858760.133
[Similar to: Taurine; ?Mass: 129.1076 Da]	254.12228	253.11497	0.797	2175309.08
[Similar to: UDP-N-acetylglucosamine; ?Mass: -321.0007 Da]	286.08083	323.02943	0.758	2438920.19
[Similar to: Xanthine; ?Mass: 48.9739 Da]	201.00735	199.99971	3.559	814142.7435
[Similar to: Xanthine; ?Mass: 85.0166 Da]	237.05	236.04272	4.607	3919887.062
[Similar to: ?-Cyclodextrin; ?Mass: -306.0930 Da]	666.22398	665.21664	4.564	1676699.332
[Similar to: ?-Cyclodextrin; ?Mass: -408.1256 Da]	564.19138	563.18411	4.484	201477256.4
"1-(3,4-Dimethoxyphenyl)-3,5-decanediyl diacetate"	394.23651	393.22923	6.415	50670932.3
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone	220.11004	219.10265	6.054	1708648.728
"1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid"	216.08988	215.0826	4.374	5403218.968
"1,3,7-Trimethyluric acid"	210.07415	209.06655	0.907	91109602.16
"1,5-Diphenylcarbazide"	242.11583	241.10843	5.046	10479204.36
"1,7-Dihydroxy-3-methoxy-2-prenylxanthone"	326.11555	325.10827	4.534	756651.6798
1_2_3_5-Tetrahydroxybenzene	142.02595	141.01852	1.509	140122139.5
1_3_5-trimethoxybenzene	168.078125	167.070795	6.433	814186.8183
1_3_7-Trimethyluricacid	210.074465	269.088415	4.377	2046567.662
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one	184.10968	183.10229	6.182	2222363.001
10_16-Dihydroxyhexadecanoicacid	288.23066	287.22338	5.546	200241398.6
10-hydroxydecanoicacid	188.14091	187.13363	0.858	3230745.301
12-Hydroxydodecanoicacid	216.17249	215.16521	0.806	8383833.315
"14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid"	324.19443	323.18708	8.121	7267076.62
1-Amino-1-deoxy-scyllo-inositol	179.07906	178.07163	2.115	144044023.9
1-aminobutylphosphonic acid	153.05539	152.04811	4.906	26700715.32
1D-chiro-inositol	180.063098	191.060022	0.775	5954803.924
1-Deoxy-D-altro-heptulose7-phosphate	274.046045	303.049335	7.402	13048420.96
1-Deoxy-L-mannitol	166.08379	165.07623	6.507	19137730.42
1-deoxynojirimycin	163.08386	162.07653	1.62	220766789.9
1-Methyladenine	149.06944	148.06215	7.569	16170714.81
1-Methylguanine	165.06446	164.05717	5.001	2197917.612
1-Methylhistidine	169.08458	168.0773	3.678	9141282.726
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinic acid	234.03778	233.0305	3.445	23034195.79
2-(4-Hydroxyphenyl)ethanol(Tyrosol)	138.0675	137.06	0.847	97538271.78
2-(acetylamino)-4-(methylthio)butanoic acid	191.06131	190.05403	4.652	908965.7665
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate	334.06732	333.06004	7.087	66814155.49
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid	458.14038	457.1331	6.991	319307309.4
"2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridine"	240.10007	239.09275	6.706	2320369.706
"2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one"	400.08023	399.07295	4.612	1508971.115
"2,3-Dinor-6-keto-PGF1?"	342.20495	341.19766	0.697	21314625.85
"2,4-OCTADIENAL"	124.08831	183.1023	0.906	12508208.58
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone"	156.07814	155.07072	5.254	45500124.2
2_2'-Iminodipropanoate	161.06817	160.0608833	0.95	482890.3562
2_4_6/3_5-Pentahydroxycyclohexanone	178.04723	177.04	7.211	2338997.029
2_6-Diaminoheptanedioicacid	190.09504	189.087765	4.487	7883119.18
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine	255.09582	254.08854	5.522	1435058.059
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine	195.07542	194.06811	3.739	2074911.883
2-Amino-4-oxo-6-(1'-2'-dioxoprolyl)-7-8-dihydroxypteridine	267.06072	248.04286	4.652	26571785.86
2-Aminomuconate	157.03684	156.02955	6.596	18332923.72
2-Aminomuconatesemialdehyde	141.04234	200.0562	5.821	72690514.41
2-Carboxy-cis_cis-muconate	186.01602	185.00871	7.339	24926186.3
2-coumarate	164.04674	163.03947	6.849	2581415.555
2-Dehydro-D-gluconate	194.042325	223.045975	6.627	23774768.71
2'-Deoxyguanosine 5'-monophosphate (dGMP)	347.063605	346.05653	8.362	265036047.6
2'-Deoxyinosine	252.08629	251.079	3.107	7381107.238
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine"	167.10529	166.09802	0.86	3851310.902
2-Ethylhexyl sulfate	210.09246	209.08518	5.022	15936499.22
2-Formylglutarate	160.03654	159.02926	0.724	3923525.812
2-Hydroxy-3-(4-hydroxyphenyl)propenoate	180.04185	179.03457	0.862	10221689.05
2-Hydroxyhepta-2_4-dienedioate	172.03666	153.01858	RT [min]	Area (Max.)
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone	242.15203	241.14481	6.365	1869628.157
2-methoxyacetaminophen sulfate	261.03124	260.02396	6.661	20233590.39
2-Methyl-6-oxohepta-2_4-dienal	140.08341	139.07566	0.747	46779438.29
2-Naphthalenesulfonic acid	208.01924	207.01196	6.505	30349314.04
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate	182.0939	181.0866	0.721	165089852.2
2-Oxosuccinamate	131.02151	190.03541	0.797	2020027.169
2-Phosphoglycolate	155.98172	154.97444	0.719	14394532.03
2-Sulfosuccinic acid	197.9829	196.97588	7.531	4024273.497
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione"	212.02546	211.01818	0.739	17598435.81
3-(2-Hydroxyphenyl)propanoate	166.0625	165.05513	0.752	22205137.02
3-(Methylsulfinyl)alanin	151.03008	150.02288	0.897	37348518.95
3-(Pyrazol-1-yl)-L-alanine	155.06878	154.06151	6.101	27833155.11
"3,5,5-Trimethyl-2-cyclopenten-1-one"	124.08884	123.0806	5.106	78134219.87
"3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate"	264.14798	263.1407	3.949	729878.205
"3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropyl hexopyranoside"	363.12238	362.114845	4.157	18897990.48
3740	338.13291	337.12604	0.921	3070494.471
3-Amino-3-(4-hydroxyphenyl)propanoate	181.073475	180.06619	3.762	464403328.1
3-Dehydroxycarnitine	145.11009	204.12402	1.081	2867900034
3-Hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid	230.00993	266.95868	7.204	84121179.44
3-hydroxy-2-methyl-1H-quinolin-4-one	175.06329	234.07732	0.802	1714370.843
3-Hydroxy-4-methylanthranilate	167.05808	272.583015	0.686	7781618.297
3'-hydroxyacetophenone;3-ACETYLPHENOL	136.05178	135.0443	0.726	8170145.18
3''-hydroxy-geranylhydroquinone	262.15739	261.15016	6.579	2887285203
3-Hydroxynonanoic acid	174.12509	173.11782	0.863	7259001.215
3-Hydroxytetradecanedioic acid	274.17867	273.17139	0.913	25293601.26
3-Methoxy-4-hydroxyphenylethyleneglycol	184.07319	183.06589	0.916	3005051.18
3-Methylcrotonylglycine	157.07318	156.06591	5.056	5419901.143
3-Methyldioxyindole	163.06332	222.07721	1.929	79140354.29
3-Methylhistidine	169.0846	168.07732	9.11	46355447.97
3-Methyl-quinolin-2-ol	159.06838	158.06049	4.378	177608943.6
3-Oxododecanoicacid	214.15682	213.14954	1.191	109159953.1
3-Pyridylacetic acid	137.04677	136.0395	0.76	5019308.002
3-Sulfinoalanine;Cysteinesulfinicacid	153.00889	152.00161	6.066	2180186.215
3'-UMP	324.03656	323.02928	4.179	9158096.228
4-(beta-Acetylaminoethyl)imidazole	153.08949	152.08222	3.26	18644600.44
4-(Heptyloxy)benzoic acid	236.14141	235.13413	6.232	7695277.034
4-[2-Amino-3-(beta-D-glucopyranosyloxy)phenyl]-4-oxobutanoic acid	371.12252	370.11516	3.444	9084352.003
4-Acetamido-2-amino-6-nitrotoluene	209.07992	208.07265	6.908	43819338.05
4-Acetamidobenzoic acid	179.05779	178.05051	2.587	131423629.6
"4-Amino-7-(alpha-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile"	291.0961	290.08875	4.759	166303436.9
4-carboxy-2-hydroxy-cis_cis-muconate	202.01114	201.00392	0.696	32129988
4-chloro-1H-indazol-3-amine	167.02463	166.01735	0.919	28631296.99
4-Coumarylalcohol	150.06741	149.0601	3.124	5774785.403
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate	264.03094	263.02367	0.808	9609103.006
4-Imidazolone-5-propanoate	156.05283	155.04556	0.826	6249373.721
4-methylthioanisole	138.0502	137.04292	4.058	18019328.19
4-Nitroacetophenone	165.04202	164.03474
4-Nitrocatechol sulfate	243.985235	242.978055	2.347	95512296.78
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid	397.12288	396.1156	6.021	797038474.7
4-O-(beta-L-Araf)-cis-L-Hyp	263.1011	262.09385	1.907	1132113108
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid	235.06937	234.0621	7.756	12310394.04
4-Oxoproline	129.04172	128.034415	7.848	6144798.449
4-Pyridoxic acid	183.05614	182.04886	0.697	588388648.2
5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-ol	237.06728	236.06	3.728	7904895.381
"5,6,7,8-tetrahydropterin-6-carboxylic acid"	211.07043	210.06315	4.932	2419382.605
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one"	277.13194	276.12466	0.828	1702061.93
5-Aminovaleric acid	117.07801	116.07074	8.136	5639157.182
5-hydroxy-2_4-dioxopentanoate	146.02099	156.5149925	0.79	4056135.997
5-Hydroxyindole-3-acetic acid	191.05793	190.05065	0.829	10874651.08
5-Phosphonooxy-L-lysine	242.06705	241.05978	6.885	20770262
6-Acetamido-3-aminohexanoate	188.11574	187.10847	0.742	28668292.74
6-Acetyl-D-glucose	222.07417	221.06667	3.287	182056626.9
"6-nitro-1,3-dihydroisobenzofuran-1-one"	179.0247	178.01743	3.321	20342921.68
6-Pyruvoyltetrahydropterin	237.08641	236.07913	7.016	188475250.8
"7,8-dihydro-8-oxoguanine"	167.04379	166.03649	7.822	9323369.986
"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate"	317.05207	376.06596	7.15	1383252.508
8-Amino-7-oxononanoate	187.12123	300.10707	5.378	146293980.4
8-DEMETHYL MEIQX	199.08644	198.07916	6.476	17661007.69
"8-Hydroxy-5,6-octadienoic acid"	156.07801	155.07071	0.812	21492275.48
8-hydroxy-7-methylguanine	181.059595	180.052275	0.859	5423537.803
8-Hydroxyhexadecanedioic acid	302.20986	301.20257	0.889	163035020.8
"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid"	238.12065	219.10271	3.536	135811936
9_12-Dioxododecanoicacid	228.13634	227.12898	6.39	1708873.984
Acamprosate	181.0405	180.03322	4.541	5722219.931
Acetyl-L-carnitine	203.11559	202.10831	8.308	122744095.2
Acrylic acid	72.01992	71.01262	4.106	20798700.69
Adenine	135.05359	134.0463	2.372	2287495090
Adenosine	267.09744	284.078475	6.638	1689324438
Adipic acid	100.05149	99.04407	7.088	10064401.26
afegostat	147.08886	146.08153	2.841	87688192.21
Ala-Pro(Alanyl-Proline)	186.10081	245.11467	6.867	22878285.31
Ala-Tyr(Alanyltyrosine)	252.11143	251.10415	4.931	1333027.553
Allopurinol	136.03754	135.03025	5.553	402519514.4
alpha-Asp-ala	204.07445	203.06717	3.293	21125479.89
alpha-L-Arabinose	150.05221	149.044835	7.092	1464361.658
alpha-L-Glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-D-glucopyranose	1476.49054	737.23799	9.622	346252.5937
alpha-Ribazole	278.12723	277.11995	3.228	1786093.584
alpha-Santonin	246.12588	245.1186	4.889	798649.0341
AminoDHQ	189.063385	188.056115	0.91	6190122.046
Aniracetam	219.08944	218.08216	1.874	44498724.81
anticapsin	199.0841	180.06624	0.727	8044638.108
APM	175.08402	174.07669	4.444	252058869.1
Arenediol	112.05193	111.04416	0.759	7508702.461
Ascorbicacid-2-sulfate	255.98939	254.98211	6.447	2426469.174
asp-gln	261.09664	260.08936	4.044	2697350760
Asp-lys	261.13316	296.10258	4.523	310854.4165
Azanidazole	246.08551	245.07823	5.556	17798613.81
azidamfenicol	295.09234	294.08506	0.864	4712469.799
Benzoic acid	140.046405	139.03928	7.499	163606810.6
beta-Aspartylaspartic acid	248.06481	247.05757	8.197	3642250.802
beta-Aspartylserine	220.06955	219.06227	3.215	300940419.6
beta-Glycerophosphoricacid	172.013475	194.00893	4.029	5096268.387
Biopterin	237.0864	236.07907	4.641	122162620.4
Brassylic acid	244.16788	243.16047	0.812	2875683.85
butoctamide	315.2053	314.19802	3.655	82250979.04
Butylparaben	194.09421	193.08675	7.212	50421537.17
Candimine	345.12198	344.1147	5.787	2780583.44
carglumic acid	190.05869	189.05141	0.691	8558355.447
carzenide	201.00999	260.0239	0.562	21012334.22
Citicoline;cytidine5'diphosphocholine	488.10866	547.12255	7.254	6616820.847
clazolam	312.10225	311.09497	0.773	4211641.753
Coniferylalcohol	180.07831	179.07097	3.437	1866639.691
Corrinoid	306.18378	305.17655	0.759	4281327.025
Creatine	131.06857	130.06124	6.64	2633749.193
Cuauhtemone	252.17323	251.1657	5.021	788978.0234
Cuminaldehyde	148.08858	207.10251	6.106	6442998.352
Cyclopenol	310.09541	309.08814	4.618	1614542413
Cystathionine	222.06746	221.06018	8.484	85954947.68
Cytarabine	243.08587	242.07848	0.766	87118497.96
D-(-)-Fructose	180.06303	179.055665	8.363	57403656.83
D-(-)-Glutamine	146.06831	145.06103	6.516	36513220.71
D-(+)-Maltose	342.11696	341.109625	4.595	5213406.059
D-(+)-Tryptophan	204.08967	203.08238	5.025	169840515.4
DA9185000	202.04514	201.03786	0.55	80336042.94
D-Ala-D-Ala	160.08435	159.07688	4.605	32762612.54
Dambonitol	208.09511	253.09334	5.081	2993110.093
D-Apiitol	136.07308	135.06545	3.946	683582.5576
D-Arabitol	152.06784	151.0604933	7.249	3323335.7
D-Arginine	174.11119	173.10391	0.729	16089276.22
Decyl beta-D-threo-hexopyranoside	320.22047	319.21319	2.833	151451404.4
Deoxycytidine	227.0907	226.08342	6.408	7874318.012
Deoxypodophyllotoxin	398.13486	397.12749	3.251	496261.8143
D-Erythrose4-phosphate	200.00836	199.00108	0.572	6692449512
Desmethyl Lacosamide	236.11627	235.10899	4.858	1704004.037
Dexamisole	204.0719	203.06462	0.883	12637562.28
D-Glutamate	147.05244	184.00099	4.798	166378289.5
D-glycero-D-manno-Heptose1-phosphate	290.04098	289.0337	0.725	1000583038
D-Iditol	182.07862	181.07135	5.459	7346626.891
Dihydrouridine	246.08561	245.07825	0.719	21794335.38
Dimethylaminopropionylphenothiazine	298.11461	297.10733	6.36	8634647.984
Dinoseb	240.07488	239.0676	0.558	4101308.62
DL-Arginine-6C13	180.13134	179.12406	5.363	2564701.364
DL-Lactic Acid	90.030515	89.02324	7.568	16170714.81
DL-Malic acid	134.02131	133.01406	5.524	4837109.428
DL-Phenylalanine-6C13	171.09847	170.09119	0.757	2716020.126
DL-?-Leucine	131.09368	130.08641	4.885	321345857.1
D-Methionine	149.05032	148.04304	8.023	11445706.67
D-myo-Inositol1_2-cyclicphosphate	242.01938	241.01211	0.739	5560294.074
Dodecanedioicacid	230.15194	229.14463	0.697	9154266.952
Dodecyl sulfate	266.15554	265.14826	0.759	42423219.73
D-Ribulose 5-phosphate	169.99808	229.01199	7.169	82001193.89
D-Xylulose 5-phosphate	210.01241	209.0047633	0.804	6603160.729
EDDA	176.07925	175.071975	5.853	29246770.69
Emedastine	302.20986	301.20257	6.089	21967429.67
Enprofylline	194.07935	253.09327	1.891	129296050.6
epsilon-(gamma-Glutamyl)-lysine	275.14709	320.14527	4.033	93514802.73
Erythritol	122.0573	181.07135	3.75	24713672.87
Ethyl acetate	88.05193	201.03783	6.79	12631249.27
ETHYL PROPYL DISULFIDE	136.03739	135.03011	4.935	14769715.6
Ethylmalonic acid	141.046585	131.03402	0.813	2175076.594
Eugenol;4-Allylguaiacol	164.08312	163.07584	0.807	1758761.532
Fludorex	233.10277	232.09549	6.127	334049.0535
formyl-isoglutamine	174.0636	173.05631	0.868	2121201.074
Furagin	264.04867	263.04139	5.348	7286526.874
Ga	297.14845	296.14105	0.893	1985109.892
gamma-Glutamyl-gamma-aminobutyraye	232.10606	231.09878	6.701	7895780.696
gamma-L-glutamyl-L-tyrosine	310.11722	309.10995	4.409	31927734.21
gamma-L-Glutamylputrescine	217.14262	216.13535	4.506	5825988.883
Geranylhydroquinone	246.16232	245.155	6.107	432860008.2
Ggamma-L-Glutamyl-L-glutamicacid	276.0965	275.08923	6.683	2376669.86
glu-asp	262.08066	261.07339	6.237	6469931.359
Glucose 1-phosphate	260.0302	259.02292	8.437	180115233.6
"Glucuronic acid-3,6-lactone"	176.03161	175.02433	0.706	164913493.6
Glutathione	307.08442	306.07715	7.083	29467653.95
glu-thr	248.10117	247.09392	6.84	26481664.68
Glycerophosphoglycerol	246.05073	245.04346	4.951	9817787.185
Glycylglutamic acid	204.074415	203.06717	5.522	4083096872
Glycylglutamine	203.09053	202.08319	6.962	749009.0603
Gly-DL-Phe	222.10041	221.09313	0.887	5372439.816
Gly-Ser	162.06345	161.05617	0.623	24800849.6
GMP;5'-GMP;Guanosine5'-monophosphate	363.05889	362.05163	5.31	10322764.75
Guanine	151.04871	150.04133	0.694	268429870.2
Guanosine	283.09217	282.08487	0.723	2364042.192
Gynocardin	303.09609	302.0888	0.762	16400582.66
HEPES	238.09895	237.09167	4.488	5485417.918
Hexadecanedioicacid;Thapsicacid	286.21493	285.20765	3.055	4805529.865
hexobarbital	236.11634	235.10903	4.538	3061819.771
Hexyl 2-furoate	196.10976	195.10243	0.796	1191008.61
Hexylresorcinol	194.13076	193.12314	0.77	1114605.845
his-asp	270.0957033	269.0884233	7.083	74901952.67
HP1760000	342.1254	341.11811	8.105	63211276.61
Ibuprofen	206.13067	205.12326	6.541	142952882.7
Iclaprim	354.1685	353.16107	0.918	901992.3664
Iloprost	360.23092	359.22364	5.096	10240766317
Inosine	268.08124	267.07391	4.57	1676699.332
iproclozide	242.08242	241.07516	0.797	85000614.43
Isatin	147.03127	146.02399	7.361	13667155.53
Isoniazid	137.05982	136.05216	6.327	37680441.61
Isoxanthopterin	179.043865	178.03656	0.587	3122857.95
Juniperic acid	272.23577	271.22853	4.174	17136159.4
Kyotorphin	337.17464	336.16736	3.52	52676831.22
L(+)-Citrulline;2-Amino-5-uredovalerate	175.09522	174.08794	6.821	26617216.87
L-2-Methyltryptophan	218.10492	217.09828	7.184	20599188.95
L-Anserine	240.12247	239.11519	0.759	16164138.96
L-Djenkolicacid	254.0386	313.05248	0.905	4307778.722
leu-phe	278.16367	277.15635	3.93	6109044.928
Leu-Val	230.16322	229.15591	6.841	19540403.61
L-gamma-Glutamyl-L-leucine	260.1376833	259.1304233	4.074	20807453.37
L-gamma-Glutamyl-L-valine	246.1218867	245.1146067	6.441	1043190.805
L-Glutamic acid	124.049575	146.045035	4.875	6157914.588
L-Glutathione oxidized	612.1534	611.14624	8.838	46843281.74
L-Homocysteicacid	183.01974	182.01246	6.758	5613359.824
L-Phenylalanine	165.07838	164.0711	4.055	145284604.3
L-serine phosphoethanolamine	228.05122	227.04395	0.917	3659978.279
"L-Serine, anhydride with 5′-adenylic acid (1:1)"	434.09583	433.08856	4.522	2511568.953
L-Tyrosine	181.07348	180.0662	0.718	2364042.192
Lysylvaline	245.17426	244.16698	8.027	429164.6594
Maleic acid	116.01002	115.00267	0.793	8511709.817
mebutamate	232.14242	231.13515	5.14	3358573.649
Medroxyprogesterone	344.2359	343.22862	0.925	5044977.186
meglumine	195.11038	194.1031	0.729	4459277.622
MEIQX	213.1024	212.09513	6.238	3033622.583
Mesaconic acid	130.02574	129.01846	5.572	14799263.37
Methionylleucine	262.1355933	261.1283133	4.676	1930478.826
"methyl 3,5-ditert-butyl-4-hydroxybenzoate"	264.17304	245.15504	7.602	12700555.21
Methylhippuric acid	193.07359	192.06631	5.114	484468.542
Methylprednisolone	374.21017	373.20286	6.687	174618093.7
MFCD00002953	152.08335	151.07575	5.478	37794055.33
MFCD00025555	202.13157	201.12429	6.455	38205377.73
MFCD00037215	218.090275	217.083	7.41	4965453.747
MFCD03411993	326.21009	325.20281	7.692	67088688.14
miglustat	219.14713	218.13979	3.671	18088007.45
N-(2_3-Dihydroxybenzoyl)-L-serine	241.05886	240.05158	7.076	6098002.825
N-(6-Aminohexanoyl)-6-aminohexanoate	244.17902	243.17169	4.441	13857890.15
N-[(2S)-2-Hydroxypropanoyl]methionine	221.072205	220.06493	0.72	5992381.039
"N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine"
N2-Acetyl-L-aminoadipate	203.07947	202.07191	0.783	2230801.796
N5-(L-1-Carboxyethyl)-L-ornithine	204.11086	203.10359	6.246	3793082.505
N5-Ethyl-L-glutamine	174.10001	173.09266	6.102	12661158.34
N8ONU3L3PG	225.13656	224.12928	0.923	3359667.904
N-Acetylaspartylglutamicacid	304.09134	303.08406	5.412	9270850.838
N-Acetyl-beta-D-galactosamine	221.09024	220.08266	0.818	2233458.827
N-Acetyl-D-glucosaminate	237.084965	227.0724	3.231	130560819.4
N-Acetyl-DL-serine	147.05225	146.04512	4.557	4500401.412
N-Acetyl-L-citrulline	217.10673	276.12067	6.843	869168.5132
N-Acetyl-L-histidine	197.07966	196.07237	7.847	6657042.913
N-Acetylneuraminic acid	309.10703	308.099435	4.758	371235.0699
N-Acetylvanilalanine	253.09539	252.0882	3.997	2234123.677
Neopterin	253.0815	252.07423	4.981	12497831.62
N-Formyl-L-aspartate	161.03181	160.02452	3.085	14322928.02
N-Gluconyl ethanolamine phosphate	319.06741	318.06013	7.137	51150220.48
Nitrilotriaceticacid	191.04265	190.03539	0.774	7945677.082
Norepinephrine sulfate	249.03159	308.04548	4.616	244458974.3
Norepinephrine(Noradrenaline)	169.07317	168.06611	4.957	674543.6513
norhaman	168.06823	167.0609	0.789	2307876.947
NP-008309	207.08935	206.08205	0.784	3474705.827
NP-021698	223.08452	222.07722	0.717	11971389.53
N-Succinyl-L-glutamate	247.06952	246.06226	5.348	13292198.48
N-Undecanoylglycine	243.18372	242.17644	4.044	3135261101
Octahydrocoumarin	154.09884	153.09143	0.723	3782357.36
Octanoyl-glycerone 3-phosphate	296.10145	295.09417	6.91	2685594.66
Octyl (4xi)-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-xylo-hexopyranoside	333.21589	332.20861	6.715	19035741.05
Octylaldehyde	128.11976	187.13368	0.864	3230745.301
ophthalmic acid	289.12806	288.12079	7.427	94428892.28
O-propenoyl-D-carnitine	215.11569	214.10841	0.812	8636038.38
Oroticacid(vitaminB13)	156.01644	155.00916	4.846	4930112.49
orysastrobin	391.18509	372.16718	7.66	3100266.433
Ostruthin	298.16086	297.15358	4.598	2307791.427
O-Succinyl-L-homoserine	219.07427	218.06699	4.864	8770783.835
Oxaloglutarate	204.02684	203.01956	6.679	2060751.698
Pantothenic acid	219.11061	218.10332	0.833	4800974.768
Pantothenol	205.13138	204.12402	5.548	5712801.868
Paracetamol-cysteine	270.06828	269.06081	4.307	1344975.101
PC4959775	198.06784	197.06056	0.859	18579563.16
pC-HSL	247.08487	246.07759	2.632	203544029
p-cresolsulfatepotassium;p-Cresolsulfate	188.01422	187.00676	0.61	2175782.208
Peroxydisulfuric acid	193.91841	192.91113	6.537	11728632.65
Phe-his	302.13829	301.13103	0.813	2293802.301
Phenylmethanesulfonylfluoride	174.01529	173.00742	0.828	6819188.246
Pidotimod	244.05217	243.04481	0.819	1713058.408
PKF118-310	193.059715	192.052435	0.769	12576592.17
Prazepam	324.10282	323.09554	6.176	391110.0751
Pregabalin	159.12542	158.11803	6.695	12322983.12
Pterin	163.04877	162.04152	6.448	814186.8183
p-Toluenesulfonic acid	172.0189	171.01159	7.088	5308362902
pyrazosulfuron	386.06549	385.05821	0.738	5567287.827
Pyrophosphate	177.94278	176.93551	7.092	4921374.261
R79646H5Z8	286.17869	285.17146	0.725	108846861
RiboflavinB2	376.13926	411.1087	0.561	21012334.22
Ripazepam	268.13164	267.1244	0.722	7358210.282
Ro 20-1724	278.16363	277.15634	3.691	2898347.262
rolodine	238.12069	237.11346	5.966	1222110.246
S-(Hydroxymethyl)glutathione	337.09358	336.08623	4.442	1264439.935
Saccharopine	276.13286	275.12559	7.35	4929363.692
"Salicylic acid, 5-nitro-"	183.01636	182.00909	0.761	18352886.77
S-Allyl propanethioate	130.04507	129.03779	3.448	4040384669
Sarmentosin	275.10128	320.09944	6.907	3654984.596
Secnidazole	185.07986	184.07249	4.041	2854775.701
Ser-Ser	192.0743	191.06703	7.18	15127862.46
Sesamex	298.1423	297.1349	0.597	29453572.42
sn-glycero-3-Phosphocholine	257.10158	292.07096	4.245	1610440.266
sn-glycero-3-Phosphoethanolamine	215.05578	214.0485	0.873	8279625.68
S-Sulfinatoglutathione	371.04609	370.03882	0.938	367300.6673
Stiripentol	234.12579	233.11852	0.741	1064774.498
Streptamine 4-phosphate	258.06215	257.05487	6.746	101818258
Succinic acid	118.02598	177.03997	0.742	8686048.843
Succinyladenosine	383.10843	382.10116	6.776	49755220.69
Taurine	125.013685	124.0064	6.103	2059277839
Tauropine	197.03552	196.02825	2.881	14429412382
Terephthalic acid	166.02601	165.01873	5.999	38995230.25
Testolate	320.19942	319.19215	3.045	3772443.924
Tetradecanedioicacid	258.18351	257.17622	0.895	53051934.84
theodrenaline	375.15397	374.14671	0.773	8023569.507
Thiocarlide	400.21654	399.20926	6.99	286922242.3
Threonylserine	206.09013	205.08285	7.369	93167388.61
thyronine	273.10079	272.09351	3.35	10060663.1
"trans,trans-Muconic acid"	142.02579	141.01851	4.694	1466351.634
Treosulfan	278.01311	277.00583	7.782	4260370.204
trimethadione	143.05789	202.07203	7.502	7276349.868
Tris(hydroxymethyl)aminomethane	121.07335	180.08721	5.727	501041521
UDP-N-acetylglucosamine	607.08315	606.07588	6.236	2026109.298
Undecanedioic acid	216.13611	215.12884	3.117	21081318.76
Uplandicine	357.17963	356.17235	0.8	2379681.198
Uracil	112.02626	111.018985	4.046	52103158.08
Uridine	244.0699	243.0625	0.86	3159970.778
Uridine 5'-diphosphogalactose	566.05633	565.04905	0.765	5214207.71
Val-Met	248.11977	247.11249	4.601	2616972.487
Vanillyl alcohol	154.0624	153.05503	0.713	16717555.37
Versicolorin B	340.05931	399.07317	0.786	14626449.5
Vorinostat	264.14798	263.1407	4.146	3159892.793
Xanthine	152.03262	151.02533	0.753	5437729.882
Xanthosine	284.07636	283.06908	0.702	3001157.165
YK6000000	260.12649	259.11923	0.837	4290830.568
Zalcitabine	211.0955125	210.0883225	7.472	758383.9987
Zonisamide	212.02546	211.01818	0.89	922147.373
?-D-Fructose 6-phosphate	260.03013	259.02286	0.741	20777321.69
?-Aminobutyric acid (GABA)	103.06225	102.05497	0.85	2407204.958
METABOLITES_END
#END