#METABOLOMICS WORKBENCH sbhattacharya_20221219_154410 DATATRACK_ID:3659 STUDY_ID:ST002444 ANALYSIS_ID:AN003982
VERSION                          	1
CREATED_ON                       	07-06-2023
#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
PR:DOI                           	http://dx.doi.org/10.21228/M83X51
#STUDY
ST:STUDY_TITLE                   	Zebrafish Optic Nerve Regeneration Metabolomics - 3 Days Post Crush
ST:STUDY_SUMMARY                 	Zebrafish (Danio Rerio) have the capacity for successful adult optic nerve
ST:STUDY_SUMMARY                 	regeneration. In contrast, mammals lack this intrinsic ability and undergo
ST:STUDY_SUMMARY                 	irreversible neurodegeneration seen in glaucoma and other optic neuropathies.
ST:STUDY_SUMMARY                 	Optic nerve regeneration is often studied using optic nerve crush, a mechanical
ST:STUDY_SUMMARY                 	neurodegenerative model. Untargeted metabolomic studies within successful
ST:STUDY_SUMMARY                 	regenerative models are deficient. Evaluation of tissue metabolomic changes in
ST:STUDY_SUMMARY                 	active zebrafish optic nerve regeneration can elucidate prioritized metabolite
ST:STUDY_SUMMARY                 	pathways that can be targeted in mammalian systems for therapeutic development.
ST:STUDY_SUMMARY                 	Female and male (6 month to 1 year old) right Zebrafish (Tg(gap43:GFP)) optic
ST:STUDY_SUMMARY                 	nerves were crushed and collected three days after. Contralateral, uninjured
ST:STUDY_SUMMARY                 	optic nerves were collected as controls. The tissue was dissected from
ST:STUDY_SUMMARY                 	euthanized fish and frozen on dry ice. Samples were pooled for each category
ST:STUDY_SUMMARY                 	(female crush, female control, male crush, male control) and pooled at n = 31 to
ST:STUDY_SUMMARY                 	obtain sufficient metabolite concentrations for analysis. Optic nerve
ST:STUDY_SUMMARY                 	regeneration was verified by microscope visualization of GFP fluorescence.
ST:STUDY_SUMMARY                 	Metabolites were extracted using a Precellys Homogenizer and a serial extraction
ST:STUDY_SUMMARY                 	method: (1) 1:1 Methanol/Water and (2) 8:1:1 Acetonitrile/Methanol/Acetone.
ST:STUDY_SUMMARY                 	Metabolites were analyzed by untargeted liquid chromatography-mass spectrometry
ST:STUDY_SUMMARY                 	(LC MS-MS) profiling using a Q-Exactive Orbitrap instrument coupled with
ST:STUDY_SUMMARY                 	Vanquish Horizon Binary UHPLC LC-MS system. Metabolites were identified and
ST:STUDY_SUMMARY                 	quantified using Compound Discoverer 3.3 and isotopic internal metabolites
ST:STUDY_SUMMARY                 	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:PHONE                         	3054824103
ST:SUBMIT_DATE                   	2022-12-19
#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]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_1_1_NEG	Gender:Female | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_1_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_1_1_POS	Gender:Female | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_1_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_1_2_NEG	Gender:Female | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_2_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_1_2_POS	Gender:Female | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_2_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_1_3_NEG	Gender:Female | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_3_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_1_3_POS	Gender:Female | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_3_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_1_1_NEG	Gender:Female | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_1_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_1_1_POS	Gender:Female | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_1_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_1_2_NEG	Gender:Female | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_2_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_1_2_POS	Gender:Female | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_2_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_1_3_NEG	Gender:Female | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_3_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_1_3_POS	Gender:Female | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_3_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_2_1_NEG	Gender:Male | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_1_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_2_1_POS	Gender:Male | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_1_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_2_2_NEG	Gender:Male | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_2_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_2_2_POS	Gender:Male | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_2_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_2_3_NEG	Gender:Male | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_3_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Right_Optic_Nerve_2_3_POS	Gender:Male | Treatment:Injured	Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_3_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_2_1_NEG	Gender:Male | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_1_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_2_1_POS	Gender:Male | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_1_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_2_2_NEG	Gender:Male | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_2_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_2_2_POS	Gender:Male | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_2_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_2_3_NEG	Gender:Male | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_3_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Left_Optic_Nerve_2_3_POS_20221118115945	Gender:Male | Treatment:Uninjured	Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_3_POS_20221118115945.mzML
SUBJECT_SAMPLE_FACTORS           	-	Extraction_Blank_1_NEG	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=Extraction_Blank_1_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Extraction_Blank_1_POS	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=Extraction_Blank_1_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC1_ON_NEG	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC1_ON_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC1_ON_POS	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC1_ON_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC2_ON_NEG	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC2_ON_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC2_ON_POS	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC2_ON_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC_MS2_1_ON_NEG	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_1_ON_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC_MS2_1_ON_POS	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_1_ON_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC_MS2_2_ON_NEG	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_2_ON_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	Pooled_QC_MS2_2_ON_POS	Gender:N/A | Treatment:N/A	Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_2_ON_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	System_Suitability_Blank_NEG	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	System_Suitability_Blank_NEG_20221118182825	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG_20221118182825.mzML
SUBJECT_SAMPLE_FACTORS           	-	System_Suitability_Blank_NEG_20221118230351	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG_20221118230351.mzML
SUBJECT_SAMPLE_FACTORS           	-	System_Suitability_Blank_NEG_20221119033833	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG_20221119033833.mzML
SUBJECT_SAMPLE_FACTORS           	-	System_Suitability_Blank_POS	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_POS.mzML
SUBJECT_SAMPLE_FACTORS           	-	System_Suitability_Blank_POS_20221118022039	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_POS_20221118022039.mzML
SUBJECT_SAMPLE_FACTORS           	-	System_Suitability_Blank_POS_20221118065605	Gender:N/A | Treatment:N/A	Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_POS_20221118065605.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	For tissue collection, animals were euthanized by overdose of MS-222 and optic
CO:COLLECTION_SUMMARY            	nerve removed by dissection from the optic nerve head to the optic chiasm.
CO:COLLECTION_SUMMARY            	Female and male Zebrafish optic nerves were collected separated and are separate
CO:COLLECTION_SUMMARY            	biological samples. Due to the small tissue and metabolomics resolution
CO:COLLECTION_SUMMARY            	constraints, optic nerves were pooled to generate higher signal intensities. 31
CO:COLLECTION_SUMMARY            	and 36 crushed optic nerves were pooled for female and male zebrafish samples,
CO:COLLECTION_SUMMARY            	respectively. The contralateral uncrushed optic nerves were pooled in the same
CO:COLLECTION_SUMMARY            	way.
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            	Metabolite extraction from samples was carried out quickly while keeping optic
SP:SAMPLEPREP_SUMMARY            	nerve tissues on dry ice to prevent metabolite degradation. Tissues were
SP:SAMPLEPREP_SUMMARY            	transferred to 0.5mL Soft Tissue Lysing Kit Precellys tubes containing beads.
SP:SAMPLEPREP_SUMMARY            	Add 84 µL of chilled 1:1 MeOH/H2O to Precellys tube. Pre-extraction internal
SP:SAMPLEPREP_SUMMARY            	standards were added to the tubes. Add pre-extraction internal standards: 5µl
SP:SAMPLEPREP_SUMMARY            	of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic
SP:SAMPLEPREP_SUMMARY            	Acid 13C5, and 1µl of 5mg/mL Isoleucine 13C6 to each sample. Tissues were
SP:SAMPLEPREP_SUMMARY            	homogenized using Precellys 24 Touch. Cycle parameters: 2 cycles: 30 seconds
SP:SAMPLEPREP_SUMMARY            	homogenization at 4500 rpm, 10 seconds rest. Transfer homogenate to
SP:SAMPLEPREP_SUMMARY            	microcentrifuge tube and centrifuge at 18000xrcf for 20 min at 4°C. Collect
SP:SAMPLEPREP_SUMMARY            	supernatant and transfer pellet to Precellys Lysing Kit tube. Add 84uL of 8:1:1
SP:SAMPLEPREP_SUMMARY            	Acetonitrile/Methanol/Acetone to pellet and add the rest of the pre-extraction
SP:SAMPLEPREP_SUMMARY            	internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6,
SP:SAMPLEPREP_SUMMARY            	5µl of 1mg/ml Oleic Acid 13C5, 1µl of 5mg/mL Isoleucine 13C6. Final
SP:SAMPLEPREP_SUMMARY            	pre-extraction internal standards concentrations are 50μg/mL. Homogenization
SP:SAMPLEPREP_SUMMARY            	cycles were repeating using Precellys 24 Touch. Centrifuge as before and add
SP:SAMPLEPREP_SUMMARY            	second supernatant to first round of collected supernatant. Centrifuge at
SP:SAMPLEPREP_SUMMARY            	1800xrcf for 20 min once more to remove any remaining tissue debris. Collect
SP:SAMPLEPREP_SUMMARY            	supernatant and dry supernatant in Speedvac. Two extraction blanks were prepared
SP:SAMPLEPREP_SUMMARY            	in the same manner as the biological samples. Dried samples were reconstituted
SP:SAMPLEPREP_SUMMARY            	immediately in 0.1% formic acid in 44.75µL of HPLC-MS grade water.
SP:SAMPLEPREP_SUMMARY            	Post-extraction internal standards were added: 25 µl of 5mg/ml Phenylalanine
SP:SAMPLEPREP_SUMMARY            	13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2, 1.25 µl of 1mg/ml Arginine 13C6, 1.25
SP:SAMPLEPREP_SUMMARY            	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:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um)
CH:COLUMN_TEMPERATURE            	35 C
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:SOLVENT_A                     	10mM Ammonium Formate in 95% ACN w/ .1% formic acid
CH:SOLVENT_B                     	10mM Ammonium Formate in 50% ACN w/ .1% formic acid
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
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:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	normalized peak areas
MS_METABOLITE_DATA_START
Samples	Right_Optic_Nerve_1_1_NEG	Right_Optic_Nerve_1_2_NEG	Right_Optic_Nerve_1_3_NEG	Left_Optic_Nerve_1_1_NEG	Left_Optic_Nerve_1_2_NEG	Left_Optic_Nerve_1_3_NEG	Right_Optic_Nerve_2_1_NEG	Right_Optic_Nerve_2_2_NEG	Right_Optic_Nerve_2_3_NEG	Left_Optic_Nerve_2_1_NEG	Left_Optic_Nerve_2_2_NEG	Left_Optic_Nerve_2_3_NEG	Pooled_QC1_ON_NEG	Pooled_QC2_ON_NEG	System_Suitability_Blank_NEG	System_Suitability_Blank_NEG_20221118182825	System_Suitability_Blank_NEG_20221118230351	System_Suitability_Blank_NEG_20221119033833
Factors	Gender:Female | Treatment:Injured	Gender:Female | Treatment:Injured	Gender:Female | Treatment:Injured	Gender:Female | Treatment:Uninjured	Gender:Female | Treatment:Uninjured	Gender:Female | Treatment:Uninjured	Gender:Male | Treatment:Injured	Gender:Male | Treatment:Injured	Gender:Male | Treatment:Injured	Gender:Male | Treatment:Uninjured	Gender:Male | Treatment:Uninjured	Gender:Male | Treatment:Uninjured	Gender:N/A | Treatment:N/A	Gender:N/A | Treatment:N/A	Gender:N/A | Treatment:N/A	Gender:N/A | Treatment:N/A	Gender:N/A | Treatment:N/A	Gender:N/A | Treatment:N/A	
10-hydroxydecanoicacid	2068758.7890	922494.5011	964410.9964	2660331.8180	1126850.6440	829959.7323	1785559.8060	2529724.0930	880415.2187	2203839.0310	2298955.4410	952286.9133	2759046.4410	2680577.3290	243527.4350	461576.3158	442129.2271	436503.8047
"1_2_3_4_7_8-hexachlorobenzofuran"	192368.8755	52603.7020	48300.6281	214280.6206	47576.0682	44252.9369	141334.7460	113676.0370	43577.5029	151995.9817	178444.7548	42826.8633	98113.3632	93115.8350	11538.0417	20018.6001	19069.9461	25245.2825
1_2_3_5-Tetrahydroxybenzene	16344317.4700	331975.4151	338384.6110	16398770.1000	333362.0439	315075.9481	15555911.5000	17601998.8700	308705.7690	14497639.3500	15045261.0900	303941.1256	15627058.6300	16475830.9300	713019.9865	155227.3640	138601.9655	124230.9370
1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid	840690.8387	329337.3270	324431.1983	1032153.5420	300314.1680	308465.5083	67660228.7200	66128003.5100	296585.9877	63535800.6200	56617164.5500	305334.9928	35876189.4300	34394735.9800	75332.9106	147787.8347	134123.0612	115258.4824
12-Hydroxydodecanoicacid	1156055.8710	92954.6549	141011.1192	1647525.2060	243993.2412	163996.9321	1022479.6780	1291353.4200	94842.1958	1203131.2260	206137.8632	279457.9039	1483544.8910	1376999.9450	36084.5481	126420.7867	67078.2220	262405.6347
1-(3_4-dimethoxylphenyl)ethane-1_2-diol	2874349.0800	1284884.7220	2269869.1690	2465234.2220	190030.8911	248346.5016	783414.3903	1608990.7260	606761.9603	2757528.5220	1640661.8630	551935.9283	2657682.5200	2392343.3650	225534.1516	65272.0045	386169.2984	274890.5662
1_3_5-trimethoxybenzene	1385722.4650	114731.7512	174943.0656	457642.6783	372784.0348	115217.4060	282628.9158	637785.8537	240051.0671	380977.5096	214866.5039	187824.4182	246824.8437	292400.2420	59209.3780	64192.0658	58690.4572	65189.3197
1_3_7-Trimethyluricacid	17394543.4900	77940.0124	78043.9858	17165501.0000	82081.1225	78480.1574	19812408.7000	21950232.2000	72971.5275	10761007.6100	10886328.2500	78848.3167	15963199.8700	15696947.8400	20738.1242	32586.3820	33056.1030	31868.6001
"1_3-Nonanediol acetate"	1223058.0350	484553.5913	398198.9908	1284721.6890	178389.3365	267935.5181	1264771.4880	1939911.7580	336816.7561	1241419.6470	1328635.7610	293750.4293	1638575.9740	1530306.6610	132139.7469	56807.6300	205664.1157	226518.2364
1-(4-Hydroxyphenyl)-2-aminoethanol	446001.8941	41594.7753	41865.3748	923837.0313	41988.4080	36466.0556	763692.0659	673726.0436	40438.0674	1392981.0970	1271800.6450	37143.4963	654260.4137	745682.8615	10724.0272	17969.6882	15980.5271	15024.6451
"1-(5_6-Dihydro-7H-[1_3]benzodioxolo[6_5_4-de]benzo[g]quinolin-7-yl)ethanone"	2172919.9770	41070.8777	44869.5721	1157252.4850	43702.6079	41280.3997	3346958.8370	3055480.3180	41939.5859	1099335.6300	1137864.4920	44482.7445	1894783.0740	1885970.8670	19569.8220	17258.5502	17893.5131	18954.5258
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol	3145350.3740	86624.6718	89243.9440	366677.2712	87541.7589	84594.4162	4014982.7520	3360244.3290	83718.0270	312205.2562	277235.5885	82047.8229	1662493.4320	1627255.1930	21040.0650	36314.0544	36212.0384	35728.7088
1D-chiro-inositol	18660174.6000	115385.4995	85772.9392	31331060.2300	82088.0200	78937.7259	23047321.4300	22243276.0500	129395.7954	30651150.2900	30665906.9300	152739.9595	28020674.4300	28686698.5100	23700.2199	201784.9678	110794.8877	155035.9563
1-Deoxy-D-altro-heptulose7-phosphate	40577671.4900	116292.3480	47361.2204	102938178.8000	155663.8110	45939.9135	50771410.5500	51405041.2600	116863.0679	122901580.4000	122783252.8000	290889.4362	106670375.1000	108816298.9000	11151.5148	83428.1358	77627.2817	182311.8190
1-Deoxy-L-mannitol	4004989.8660	165606.4837	167652.4403	4110137.6510	160373.9486	160428.4668	3078423.3680	2774323.1310	146441.6914	4899545.3850	4605544.0820	150658.2384	4828869.7330	4872552.9330	58253.2150	70041.6224	65446.3569	59441.9116
1F-beta-D-Fructosylsucrose	2679273.0890	115817.2702	119801.0146	9809554.1000	113938.1022	109946.4334	3740184.4960	3679760.7140	111068.6172	6181423.7620	5779101.0970	107774.5015	5898946.3390	6044525.6420	27010.6631	48179.1600	56979.0064	44472.7206
1-Methyladenine	2751371.1870	65932.1423	66706.7103	2602740.4820	70407.8231	63835.7240	4446135.9680	4203263.7170	64036.3504	2751586.2160	2519350.7360	63903.7863	3371226.8980	3490692.6910	24989.7545	27437.6905	27549.3729	24879.8259
1-Methylguanine	2062125.4960	178578.9599	185553.3798	4033665.2070	182413.8876	180410.4048	1262464.7570	1140232.2040	165899.3186	1672723.9570	1463425.5910	167807.5717	2542517.2080	2418915.1010	67625.3459	74118.3508	75076.9937	66310.8835
1-phenylpropane-1_2-dione	2055031.8410	59222.2095	58254.4220	1889935.6310	59441.8635	56502.1761	3577664.1340	3792852.4080	56349.6750	1834938.4730	1945406.6670	58480.2017	2974177.8340	3181214.4640	22567.8925	29776.8436	24879.4475	22468.6175
"(1R_2S)-1-(7_8-Dihydro-6-pteridinyl)-1_2-propanediol"	355230.7244	181032.6466	189776.0614	355393.7858	175889.1647	171521.3955	428845.9416	320561.4906	174036.7295	487091.7452	440566.9994	160640.9254	502174.8212	538978.5122	53498.5135	90634.2025	79159.6522	62928.0685
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate	2958286.6530	1107440.9870	702811.2020	1382643.2800	937308.1070	701459.4900	2723619.3530	2449911.5240	984608.9321	1525220.3930	1495903.8760	914796.2951	3110297.2850	2848723.4920	161935.5652	244292.5654	460174.8352	407925.5871
"(1R_5S_6R_7R_9S_11S_12S_13S_14S)-3-Amino-14-methyl-8_10-dioxa-2_4-diazatetracyclo[7.3.1.1~7_11~.0~1_6~]tetradec-2-ene-5_9_12_13_14-pentol"																		
2_2^-Iminodipropanoate	1686618.1870	138306.3501	129547.9147	1953752.3010	245927.1702	183596.1783	2963242.7580	2141543.1340	120825.9657	1925716.7760	1819846.5840	157097.5518	2626675.8110	2456738.9790	34086.3850	50140.8434	56773.3662	81441.6369
"2_3_4_5-Tetrahydroxy-8-(3_5_7-trihydroxy-3_4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one"	734419.8592	51253.8527	50416.2811	1592731.9060	52014.6996	49442.3213	1292481.9850	1211605.1210	48767.8182	1194047.2560	1215567.2570	49717.2062	1756057.3170	1860165.1070	20139.7953	21041.6136	22202.6483	20051.2013
2_4_6/3_5-Pentahydroxycyclohexanone	7043605.3400	586565.8795	2106753.1280	8400878.0790	617820.7494	540434.7148	6271924.8150	5613015.2590	591138.0063	7268727.7330	7295106.0710	657804.7389	7275793.0170	7723029.5630	47262.6343	151817.0154	286200.4917	387186.3878
2_6-Diaminoheptanedioicacid	8077848.4580	89649.0623	90236.0052	7371960.8540	88799.5826	89882.1268	17529349.4000	16911371.4600	85994.9456	8041192.4480	7577278.5000	85348.6604	15881300.6700	16110303.8000	22913.9001	36907.7681	36849.0378	33859.7020
"(+)-2_7-Dideoxypancratistatin"	879208.2081	231913.1052	228087.9929	680182.8701	224474.9197	221352.6732	1687183.2820	2402005.0040	218506.7060	5736974.2690	3950565.6850	222190.1818	2190595.3860	2180488.9900	65381.6217	288359.6623	271630.3999	266337.0101
2-(acetylamino)-4-(methylthio)butanoic acid	17004379.1700	139709.8707	151059.6427	6547741.0230	144569.2794	145167.6095	33244046.9400	32305580.8000	132227.3966	7412171.8440	7363928.2700	139815.9185	19113640.5000	21316583.2000	64167.0730	69209.6898	63131.8542	58765.3311
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate	11085536.9800	73403.9411	44844.7084	5928069.1710	44101.4682	44546.2965	16864342.9600	17161035.8000	42180.1425	5673305.5670	5598330.4210	42283.6190	12347978.0800	12478709.6500	10759.6277	19144.1268	19090.3458	18835.5430
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine	3201998.8540	43362.0224	42819.9858	2499941.8250	40949.8896	41079.6996	4735489.1900	4662547.1700	39849.8087	5305179.7390	5341126.6010	40574.0073	5606822.9000	5701867.1130	11265.9723	16837.0690	17230.5802	16628.6977
2-Aminomuconate	3230878.1640	181005.3760	56399.7091	214821.3547	77213.4295	66977.4996	5898455.1190	5707106.9560	120021.6399	10600112.5800	10630124.8200	91761.4876	9441715.9610	9642558.5260	56346.2523	118569.2775	47126.8231	100433.4468
2-(beta-D-Glucosyl)-sn-glycerol	3710352.1650	131462.0739	142141.8101	6766509.9240	134256.0353	134811.6819	4782849.7390	4253653.1700	124421.3289	4878113.4750	4808277.6580	133030.4740	6616998.6010	7126404.2770	55117.4368	60917.9261	75148.0874	51724.8685
2-Carboxy-cis_cis-muconate	15623967.0200	101109.3885	48234.3768	18696449.7400	192166.2023	41760.5642	110299045.3000	19128437.0400	397606.1408	20666361.2200	17249527.8900	370096.7072	22180241.6200	23602476.0300	12096.4982	33896.3687	43296.4366	277802.1974
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid	2139519.4770	148210.8687	144252.6988	2662109.7120	147712.7961	141522.8121	1755334.2450	1603244.2420	143658.4043	2209979.9820	1964677.8620	141567.9874	2247760.5020	2215681.2810	56931.1053	58419.4155	58297.2501	57352.6512
2-coumarate	12430961.9700	279862.1539	261801.3500	3724056.5200	351805.4120	289055.0775	16977033.5200	15661039.2000	359938.6358	3998352.2650	3196538.4180	292063.8817	16470626.3900	15916284.7600	261972.8210	111191.7901	88182.0822	138841.6708
2-Dehydro-D-gluconate	13688266.2700	602903.4935	332291.2911	10059131.2000	498571.7343	304503.5150	15915800.0600	16096816.7300	801316.0779	6478310.2100	6952589.5400	487125.2369	9933278.5740	12112411.4900	67308.9079	110409.9118	110747.7325	107957.0123
2^-Deoxyinosine	2410325.4080	165843.9639	167892.8545	864158.4557	166015.3502	165811.0692	4275414.4410	3618495.0710	146651.6892	1351872.0040	1142051.9500	144368.3610	2407365.6620	2121981.1320	57831.2100	65034.4437	64176.5970	59011.2953
"2-Dimethylamino-5_6-dimethyl-4-hydroxypyrimidine"	294418.0037	75216.4139	73780.0469	405292.5526	74890.5835	73295.6324	1033384.3510	993721.4652	71344.0696	868375.9752	902845.7328	74162.8240	897390.0427	850750.8942	22032.7948	29568.0063	29716.3862	28272.7939
2-Ethylhexyl sulfate	1469238.1950	50878.7977	52772.5158	2011585.7070	49625.3780	50532.0197	1101538.6420	1102188.4230	45707.1489	1912368.6300	1565033.5920	45230.5500	2317904.6350	2116866.4110	13349.2218	22056.5274	23008.5529	18836.4231
2-Formylglutarate	9525732.8170	614430.0529	578264.2638	8203334.2620	1614741.1430	609661.9497	8297206.7140	8178227.0570	1228864.3100	9013488.8410	8138764.3870	741681.2996	10398675.8500	10745640.1500	1208095.5990	553362.8094	790336.3109	219146.4516
"2-(Hydroxymethyl)-1-methyl-3_4_5-piperidinetriol"	1603153.1830	71927.5853	71125.3848	1341027.7780	65619.9798	64318.0329	1533743.2610	1410338.9490	64391.7746	1467257.3530	1154247.6210	65359.4414	1579079.7430	1618854.0610	19537.6118	27934.7797	29813.4350	25877.1681
2-methoxyacetaminophen sulfate	4282687.3490	48829.2646	49781.8130	4662477.9240	44560.1020	50960.7315	4287254.5740	3725365.6060	42615.9212	4819253.8420	4210079.6220	45723.5753	5876995.4950	5627771.0130	12314.6660	19944.7894	21225.4054	19240.0641
2-Naphthalenesulfonic acid	16559005.4100	186181.2024	279193.9596	15145029.0300	125748.6809	303003.5817	10530687.2700	8343914.5800	107874.9073	10182151.0400	7447299.9580	150422.8974	13644275.8000	12433048.6900	22279.0730	809488.8487	460927.8936	568379.4802
2-Phosphoglycolate	3079496.8900	197516.2083	194209.5118	5833179.1800	404503.9236	349925.7501	16743291.1400	23023438.6300	797807.1439	13151052.5000	17010599.8600	279185.5708	19338210.0800	21710516.3600	41227.0895	69600.9723	160340.3256	88045.4586
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate	863408.2045	37613.9507	38586.2735	1070004.8310	34211.2626	31350.8664	470156.7585	539678.9380	35565.7883	444179.5118	443451.2223	35143.1469	1054619.0030	1121629.7610	9554.0883	16435.8837	16254.7188	14393.9265
2-Sulfosuccinic acid	1252151.7890	50521.9972	48835.6625	1594808.7590	48825.3206	47110.6783	1759345.8370	1723615.0000	45390.1330	2218303.1330	2168321.0570	47707.4386	2058846.9680	2209095.9350	13005.2905	22150.5159	20979.6605	19850.8445
"3-(2-hydroxyethyl)-1_2_3_4-tetrahydrothieno[3_2-d]pyrimidine-2_4-dione"	61662193.3400	51885.5103	53777.9492	18478120.4600	50570.3824	50809.2102	30493212.4200	24487508.7700	50582.0839	21986302.2600	13123705.7800	51559.7196	35374603.3700	32617912.7300	12315.5876	21505.9414	21278.1879	17713.2682
"3_4-DHPEA-EA"	101726.3783	47203.5190	51569.4287	30972.6636	46946.5505	46237.1737	195101.7259	158191.7173	48565.3467	28346.9558	28893.6576	58180.3139	206383.2488	223552.1986	23310.8961	22807.2346	21489.2472	23689.1271
"3_4-Dimethyl-5-pentyl-2-furanpropanoic acid"	357312.9756	55472.5788	49057.6499	390228.5032	45027.2341	46404.7431	472588.0266	694212.2579	48712.2080	388601.5687	334000.7863	44267.2185	815791.4874	667933.7801	9978.2145	19045.2837	15943.9907	15271.0809
"3_8-Dimethyl-7-decen-1-yl dihydrogen phosphate"	759897.5801	58098.8363	54603.7014	503794.1531	60377.4492	54011.8654	1388716.6770	1314142.5330	52078.1388	99202.6245	86954.8915	50748.7994	705556.7332	681845.3346	21883.9237	22951.0755	22245.7717	20845.9630
3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]pentaric acid	213634.1187	64018.9243	65144.7597	231838.7257	62668.1125	64451.9825	253152.9202	215346.1149	63718.8152	344153.0518	294242.4471	63701.0288	251257.1977	280363.6044	21717.5371	28793.9003	26954.3161	27748.7865
3-Methylcatechol;3-Methyl-1_2-benzenediol	1643514.2570	241509.2099	94859.1862	850782.9386	217010.4167	368317.2755	1302053.4740	470629.8525	62097.6668	629139.0708	1020445.9510	125645.7491	785808.9587	819756.4786	175333.6130	69668.3690	109982.3424	124199.4042
3-Methyldioxyindole	325054.7504	53336.4656	55771.1083	305417.6925	39712.0641	28550.3524	633618.3758	690196.3140	27818.9056	686392.6477	669912.4862	30484.9958	773610.6103	859000.4077	8310.3451	21538.7490	13599.2635	23967.4770
3-Methyl-quinolin-2-ol	5740938.8360	127852.2078	122218.0355	3536672.8010	125646.0847	118280.1857	7936429.8860	7213197.7070	110930.1072	6055409.6510	2820203.4840	113119.2590	4591922.5690	3997511.7810	30217.1325	56508.1387	51522.6702	48657.8876
3-Phosphonopyruvate	7949788.3980	205838.4269	175752.5215	3737862.9000	176046.9943	166342.3298	6844484.0160	7478859.6420	267667.8034	4923637.5510	5515136.2340	179818.1523	10513344.8800	10724858.1000	42718.2750	71513.0724	71436.5331	127706.8955
3-Pyridylacetic acid	239480641.7000	4941387.2520	4723533.1610	449809905.1000	4827713.8570	4177199.9050	302595781.6000	276434948.7000	4531828.3480	415300235.3000	315867872.8000	4712962.8950	387463829.6000	368393468.2000	916431.0737	2089063.4790	2008663.9860	2098753.5170
(3S)-3_6-Diaminohexanoate	119051805.1000	2870084.3880	772607.9461	109729274.8000	2380472.8880	370520.6712	152133455.4000	147090486.9000	4014375.2350	83741680.9400	83449578.8700	2132048.3190	151041183.3000	153775666.1000	103166.7823	373518.9509	116505.5089	1480910.7720
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid	83920.7060	70821.6153	72577.9252	155368.3816	72258.0237	67351.2831	366695.6775	386608.1618	66683.6229	37923.6652	39655.7651	65380.9052	166216.0174	192819.9139	28069.5579	29983.2153	27942.5613	27474.8588
4-Acetamidobenzoic acid	39850706.9300	502177.5964	524608.7981	49543932.5000	490288.1216	478113.0377	27319620.7100	26313401.0700	443197.4707	23833795.9900	24518294.0000	439387.2703	43656975.2300	45363671.4000	135450.1808	248426.9555	208622.3751	171644.3134
4-Amino-2-methyl-5-phosphomethylpyrimidine	420053.2104	48250.5827	47647.4379	645875.0115	45183.1977	46121.5223	515290.8551	551299.0561	43205.3598	653133.2354	646102.8144	44814.2797	606996.3827	578190.9423	12078.4537	18051.3278	17631.3827	17713.3421
4-(beta-Acetylaminoethyl)imidazole	4582196.8010	68709.8912	69350.3571	5784253.0760	68892.1613	71423.8001	7019512.7040	6825906.4580	69593.4341	7645288.0040	7685917.3920	68726.0018	7244723.8570	7462474.7620	22656.7807	30039.1836	28319.4661	28948.8705
4-carboxy-2-hydroxy-cis_cis-muconate	1083609.1420	67926.4174	68368.3204	981890.8346	69357.1804	60235.2629	1464272.7580	16365316.4700	66037.4536	15323663.9600	1302617.5270	62207.2857	1890890.2790	2009383.8400	16502.4626	28587.7070	26537.8997	24589.2936
4-chloro-1H-indazol-3-amine	19619575.0900	148082.6821	150757.1449	22364000.7700	150491.5935	143235.5753	75379024.7300	75991081.9500	140134.0360	57690222.1800	60391899.3800	136809.7110	61833325.2800	67483166.8600	57627.5830	63121.7671	90393.4544	101609.0636
4-Coumarylalcohol	6675916.1570	903446.7596	930347.1195	5483808.4200	1068881.3170	1005944.4530	3610430.0440	4398903.7820	1021151.0880	3148395.6900	3433522.2510	933805.3541	5838452.3340	5430792.7880	36018.5414	428930.0510	442690.1756	433537.1504
4-Ethylguaiacol	1550383.4550	124557.0472	213066.2062	829463.1701	198664.9721	136047.7028	574508.5226	731121.4963	108071.0833	370289.7573	971665.2743	135751.4346	1013670.8910	856724.2750	30630.2693	102209.0355	66943.0292	95370.1755
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate	1703992.0460	54080.3331	51923.0297	2006365.7710	52500.3138	53697.0136	3936030.3520	4100760.0660	49789.5231	3509830.1320	3188318.6080	53049.6034	4586030.7880	4299286.1770	12418.2287	21685.1771	21455.5255	16592.0973
4-methylthioanisole	17157404.1900	278557.7201	298645.3976	33980112.1700	293181.2306	279609.3027	22600801.3300	20566178.0500	263760.4311	30715562.4500	23459373.7500	280930.7253	28950533.6700	27495889.5000	68608.8370	136181.6245	116131.6291	102889.2420
4-Nitroacetophenone	3989841.4920	200188.4292	202661.6225	5551942.3980	184547.4921	391754.0556	3010484.2430	3614170.9270	177021.6450	3382820.0060	3166553.5900	753269.7984	4952710.3570	5512130.0410	330422.7314	80296.7490	79237.5826	93386.3503
(4S)-4_6-Dihydroxy-2_5-dioxohexanoate	1562107.1740	821899.0205	285836.6463	1858347.7250	526814.2356	420621.8634	1952068.7090	2279371.6360	261643.9999	1829367.9440	1954021.4710	273313.7140	2529627.4240	2558021.4610	112016.5648	111899.0597	213968.2948	299161.0022
5^-dehydroadenosine	1439430.5720	47445.6701	46852.5869	2244230.5700	45294.6160	45438.1987	1608340.6600	1604132.6240	43602.6914	1919181.9140	1967859.5610	43998.4227	1580147.9860	1458683.6980	11770.8000	17591.5373	18002.6817	17373.8289
5-hydroxy-2_4-dioxopentanoate	1083231.6820	411478.4240	122192.5919	1112900.9840	174859.5376	353337.7351	1694975.0630	1672108.1550	136924.3188	1625317.4180	1172281.3830	129046.1292	1771346.3830	1835557.6050	75520.8734	52720.1409	162621.0035	44723.2771
5-Hydroxy-DL-tryptophan	520712.0209	227143.1782	229503.8345	985063.7948	221523.3430	214380.4595	2523768.3480	2297284.3390	204441.8934	1160755.9200	835775.5557	212794.1100	1216334.4200	1274207.2760	87262.3440	94327.2679	89409.3445	81212.0548
5-L-Glutamyl-taurine	3247930.7440	112357.7312	114257.4901	1103720.9300	110520.2004	108138.7184	3561491.6620	3388945.0480	108601.8903	890348.8046	999993.2182	105229.8731	4544648.1010	4580434.2070	27870.0814	45012.3159	45828.1945	43511.4397
5-Methylthio-D-ribose	8160002.3080	18098382.5800	24320064.4400	6903611.8540	109250879.6000	17933820.1500	11295655.7600	11780798.6800	103633946.5000	9372268.4120	8957119.9670	23790400.6600	9201034.0760	7882911.3970	226956.6010	7092994.6840	6637682.8240	6244649.1050
5-Phosphonooxy-L-lysine	46166376.3400	2641524.0320	598882.3803	52721472.9700	2439727.4590	588211.6557	87071277.9500	87673208.1500	4809115.8290	65402428.6800	67049005.2500	4146442.8090	90995394.2800	91685200.1600	199435.1495	298966.5371	244127.0965	1730339.9040
5^-S-Ethyl-5^-thioadenosine	663042.6188	39186.7353	40763.8434	1038436.9580	40169.6703	40094.9982	1083199.8050	1102430.2680	39644.9693	1071081.4360	1077205.7410	39108.8646	1257358.7600	1200819.5160	13276.5912	16355.4232	15809.1321	15904.2324
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide	1889903.1680	109045.3141	106727.4393	1301692.5660	101665.1125	99220.1691	3633468.1090	3672098.5920	94949.2762	131679.1402	142394.6734	95738.4586	3760201.6000	3930520.3840	24439.4693	42255.1485	40959.8737	37737.5241
6-Acetamido-3-aminohexanoate	788186.5011	126090.0825	125033.1188	557318.9210	120464.6790	114515.5262	2282575.2740	2209213.1550	124023.9334	68777.1623	58215.4775	127054.0216	1665416.3600	1702041.0480	40779.9762	49995.7323	48573.8797	48433.6707
6-Acetyl-D-glucose	269470.7394	65608.9805	181692.8336	250590.8897	62833.1794	76881.2093	396500.4583	474913.9921	93179.7584	333416.6136	371280.1902	116567.0925	243477.9041	275751.9792	16146.3545	39270.0750	38534.7825	35273.6188
6-Pyruvoyltetrahydropterin	1322798.8310	66737.7602	69695.5392	1532938.5200	68470.1478	65712.9465	844914.9335	804901.3089	63508.1135	927867.8192	835983.7089	65005.7067	1362748.3650	1354779.9400	16974.7643	27474.8960	28128.2139	25344.5868
"7_8-dihydro-D-neopterin 2^_3^-cyclic phosphate"	213709.0298	115047.9040	118189.4317	396716.5892	105641.9186	102926.8403	2173442.7560	2384714.9200	105499.8824	1119114.1580	1169281.9710	119335.7777	4765587.7070	5083703.7360	26012.1281	45445.3371	44479.7733	42870.9588
7-deoxyloganetin	3485561.2890	320137.6188	443836.6515	1234557.4310	1034371.0750	433848.3603	3779235.4940	3145153.8310	311291.2110	1227218.9380	1024879.2560	181765.5319	2649494.2910	2461357.0730	262653.9788	155561.8391	511760.9326	109279.5810
"8-{[2-Hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}-1_3_7-trimethyl-3_7-dihydro-1H-purine-2_6-dione"	272126.2951	35967.6675	34532.8914	190459.8785	32825.8176	33574.0541	107356.9519	169912.4520	33113.9420	154232.8667	70378.2340	37201.0404	287844.6457	335010.3975	11140.6270	19454.1810	19248.1562	14885.0831
8-Hydroxyclomipramine	14984957.8900	157154.5377	157485.7796	14070024.5900	161131.3045	149479.7410	12708298.7700	12058003.6400	156985.5982	14249958.1000	12336268.1100	171291.7351	11175702.1500	11967148.8600	71099.1230	74663.1783	72483.7738	72771.0912
8-Oxocoformycin	588509.8965	74419.6121	71857.9128	1128537.4060	69169.7110	70373.5576	551791.3907	504487.5320	68710.9655	700887.4923	667136.9902	71393.5162	809195.2658	849294.9420	20997.3003	30895.5171	29342.4825	29956.8710
Acamprosate	2035977.4340	27173.8037	29311.0769	1953950.0810	27856.5217	27884.9427	1872908.8960	1364112.1850	26098.6121	1926448.7240	1662516.7310	25280.2040	2422218.3610	2431495.7110	7296.2884	30579.9952	28175.2219	28509.6409
Acetyl-L-carnitine	4936426.5980	188393.8014	190721.2801	1628680.4130	180029.7679	180090.9680	3466929.6110	4067232.3470	166591.9492	1288593.1870	1345627.2200	173655.7537	3772440.9170	3965090.8820	66436.2825	74711.3311	74639.8745	67791.9602
Acetylphosphate	1061921.8400	169588.6823	199961.3880	2222301.5010	334746.3586	128004.4434	1190592.7610	1183712.7080	208674.3409	1446086.5100	1268072.7250	217046.5303	1091539.8290	1303483.1970	37510.9970	81198.8213	79359.9705	237024.8136
Adenine	114785537.9000	47668165.6600	43343566.1400	187218089.3000	41376657.6000	37408806.2500	296183424.3000	246870552.6000	41389978.2400	244578994.6000	210299373.2000	45567644.8000	272926197.1000	277807987.7000	2367831.8510	18113637.9500	24475269.0800	14714125.6200
Adenosine	37424938.8500	367367.0690	367614.1267	50978588.4800	372889.7263	347465.3694	57348440.4900	56060574.0500	339903.3808	60083332.1800	64793509.0500	333444.9038	60982923.7900	61467390.7300	101370.5990	169675.9197	155975.6687	126517.0719
Ala-Tyr(Alanyltyrosine)	2195284.4670	45668.7697	49892.7286	2832191.4040	49380.4334	46643.5329	2723154.8710	2722825.5970	46634.7300	2185830.3080	2173163.9660	49416.3798	3214065.2230	3062559.4710	21982.9588	19386.6862	20099.9458	21291.7910
Allopurinol	3572012692.0000	908495.0011	753009.9785	3529127211.0000	790741.6959	495744.9370	4816959578.0000	4644929793.0000	893282.7176	3492893916.0000	3859331120.0000	3020902.3870	4593375480.0000	4648835607.0000	1344794.8190	3137619.6600	2485949.1660	4549125.8980
alpha-Asp-ala	3556527.3170	63697.7300	62505.7208	1177624.6100	63565.0633	59362.3142	3826932.3460	3434234.5960	60605.0124	593830.0484	508639.4444	63771.7211	1917300.4060	1928884.1320	15291.7825	25362.8018	25484.9393	24926.4588
alpha-L-Arabinose	14962093.3600	240905.8760	253153.5935	23661099.6600	247397.1742	240668.2316	22376791.3100	21947449.1300	223745.0136	29990557.1600	28968345.2900	229164.3924	29260377.4700	30444560.6000	89457.7337	100895.8698	102190.4273	89416.4757
Ambrette musk	374324.5838	72931.3020	72984.2635	263329.4133	77410.7122	71973.2242	821626.6970	823582.2927	72263.5667	95883.8280	99747.4171	74274.7880	632413.9000	592044.5588	27355.6694	28794.1802	30286.7355	29712.7022
?-Aminobutyric acid (GABA)	23165221.8800	3834220.4440	3063344.1220	26552046.8900	2983799.7840	2293932.7890	35952875.2800	36587906.2300	2245605.6620	34781175.9700	33985604.6000	2068965.9440	36484692.7600	36511653.2100	31687.0649	3750554.0540	3083609.0980	4021752.3080
AminoDHQ	637619.9875	104439.7778	104622.6994	1778632.3130	108428.7120	100096.4187	1201934.0540	1298927.8950	94925.0179	1919978.4470	2687174.0910	97494.2814	2719889.7460	2804915.1170	30986.0077	42223.8451	42980.3447	38429.4988
Aniracetam	72863792.9000	69543.2507	146652.7829	24979706.2400	64478.0866	59234.7208	30650364.4700	23595421.8000	60338.7332	59783268.9500	49201308.0100	64020.6611	41461138.4100	36143930.8600	14842.8983	27934.8285	52801.2211	24054.0526
Anserine	6663963.6610	84449.4061	82026.7642	6659263.9210	79008.3086	76102.5439	12052200.8000	11829055.2300	77508.1167	7541345.9870	7665942.0810	85865.0064	11341807.3600	11815646.3400	27150.9415	34345.2432	34444.6631	34040.6747
Artemotil	737873.1435	116050.6792	113172.9231	1049134.8180	96207.3612	122293.6583	1327428.2400	1969378.2160	64879.9759	1527916.1990	750916.3674	239898.2534	1377856.1260	1199520.5120	10182.6780	74495.6804	90583.3887	35706.1062
Aspartyl-Phenylalanine	729025.4073	59313.1579	59116.7715	539717.3499	60094.3206	57354.7992	3870912.4310	3648956.2410	57702.4314	29621.3513	28974.8522	57615.3289	2037251.2090	1985581.9370	16168.8482	24734.5726	24337.8585	24259.9980
Azanidazole	395814.6592	39758.3677	40247.4430	135570.7744	40704.0229	38318.9377	1021520.6920	837689.3345	38252.7726	85230.7328	87785.6205	40261.7760	597771.9253	600967.1297	11062.6511	16228.0009	16651.8502	16598.5784
beta-Glycerophosphoricacid	9007756.5610	421489.4267	206893.1089	19286739.4600	697457.6154	185405.8395	7250075.9390	6707725.8110	257239.6671	8787707.6860	7677172.2300	356144.3996	11964854.9600	12242612.8500	57790.9144	615780.9096	368590.2975	199641.7389
Butylparaben	266179.3059	251160.6183	775799.7227	1543539.4460	142960.8074	1372518.8970	1225291.3320	1557567.3800	477848.2374	719948.5581	1376034.0910	140517.4416	2050869.0840	1981015.1600	341102.0704	78983.7996	78863.5712	88950.5919
C1^-C9-Glycosylated UWM6	2917683.5100	209650.5034	206939.6621	2727426.7720	201775.2114	191503.8875	2177604.0320	2139325.0730	187864.9666	2684745.2000	2520234.8690	212211.8577	1488385.5210	1598768.0080	83574.6118	84372.7659	81909.9404	82234.6220
Caffeine	3710294.3800	129899.3880	140452.1745	6766404.5430	132659.8164	133208.8567	4782755.9440	4253549.7040	122942.3361	4878022.1170	4808220.7260	131449.4162	6616998.6010	7126404.2770	53662.3397	60195.3851	70718.3640	51111.3653
carglumic acid	4439023.1690	71636.2609	71569.8020	2505424.8000	68969.1483	65544.7252	9006840.5790	9250578.3100	67623.9475	3123760.4800	3016327.0860	71030.8946	6597871.1720	6844689.3400	16432.4655	28005.1045	28619.0390	27785.3276
Cholinesulfate	665880.8559	42792.4910	46750.4195	838046.6629	45663.9062	43132.9934	882208.8225	847046.2205	43697.6138	750169.4263	658101.3347	46366.1130	892003.3398	852817.9513	19673.1276	17349.6551	17987.9697	19054.5833
clazolam	1478582.4630	63133.2801	63217.5011	1565990.4750	65949.1971	63055.9526	1435131.5960	1592253.1220	58040.5075	1664494.3700	1430825.3620	62193.7453	1308562.6720	1218774.0530	15357.4823	25218.5451	25582.0614	24663.0550
Creatine	73929015.9300	175559.7581	90740.2631	130494273.0000	144951.1684	57528.4215	98450937.3200	94216897.3800	96070.2924	140250257.9000	135043739.2000	416953.9448	126332399.6000	130450624.0000	72150.0542	466146.7347	319159.1181	440028.3930
Cuauhtemone	737650.4703	140434.0673	113494.7027	1050423.5920	96730.7538	122958.9670	1335253.5680	1983755.0630	66685.2275	945188.9620	752588.9064	240287.8295	1377856.1260	1199520.5120	15913.5125	74495.6804	27494.4825	35706.1062
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine	1946944.3090	83107.2250	83505.8667	781857.2472	83418.5821	76117.1907	2806785.7650	2866068.9750	79144.4818	991471.6943	1013045.3320	79623.3362	1874603.1990	2050505.7780	30471.6737	33456.6053	33592.7871	30337.6304
D-Ala-D-Ala	1988306.8310	89524.0272	86709.2788	1114112.9960	86606.6292	85552.4337	3181603.8880	2982725.0750	81615.5887	713581.3764	708350.1957	81805.2997	2556315.7990	2626916.9280	21529.5360	34530.4223	34446.9880	33987.3723
D-Apiitol	1564229.7860	401320.8164	397267.3773	2303566.2240	419767.9272	406380.5426	2212121.4300	2041643.6180	386691.8669	2502895.5860	2286392.4680	381724.1717	2606275.8020	2561265.7790	99292.5857	201793.5556	178281.4262	144800.9853
D-Arabitol	6282974.5720	369267.9085	148144.5575	6610739.8920	300465.0372	190217.5906	7751034.3360	7091436.6470	317878.1738	6252528.2540	5960185.1640	150226.5312	7520097.5410	7256835.6160	42495.4044	83713.3861	74084.5957	71055.4626
D-Arginine	47246338.1300	321456.0795	313404.3897	47759967.1500	304083.2015	298215.3213	65815795.2100	62867596.5000	794490.6630	41099225.6200	40073379.5900	663778.0875	59268938.8800	61694910.1000	104942.1227	124718.7421	125007.6616	187919.8412
Deoxycytidine	753019.1576	61344.0015	63822.9495	1188184.7160	61084.0762	64282.5840	1227732.4050	1168133.2700	61452.7787	1442067.7550	1437789.8300	65839.0682	1480436.9500	1532908.0820	17867.4412	25776.2550	24723.4731	27767.4003
D-(-)-Fructose	13720477.9900	329487.8308	289107.2938	8481394.1970	209714.5794	191009.4336	10867634.0900	12786954.1200	644060.0024	6182052.7160	6755360.1730	201477.3974	11503772.1900	11457721.7100	1993514.6380	111771.5263	74119.3381	113075.7660
D-(-)-Glutamine	453610901.3000	7120266.9560	5338809.4260	551349305.4000	7579323.2440	4768679.9040	716021672.9000	694548686.5000	5711625.3760	612879929.9000	607357930.1000	9175345.5270	667633060.3000	684727905.0000	140702.4140	2393967.7290	2053917.7560	1493385.0990
Dhurrin	78413468.9500	63192.8074	63277.1078	83743272.7300	65347.7060	62480.8494	66274558.3100	77154643.0600	58095.2328	81541033.3700	76129052.0200	62773.9541	67205907.9700	64674654.7600	16869.6745	27701.7184	28101.0287	27091.5312
Dinoseb	2201259.6230	506124.1661	1472738.3560	1936384.0540	257350.0685	10794446.5500	1160171.2170	1181674.4030	1138708.2230	1698798.1090	1305538.6400	1333113.5810	1802496.5660	1811962.7740	42670.2462	598340.1111	761884.4200	247863.3627
DL-Arginine-6C13	236894247.8000	1909658.8070	323564.5784	266988826.7000	4783681.1710	307883.0989	192969391.7000	183590783.4000	3754793.0970	217193848.5000	213057356.5000	5018282.9810	264360605.7000	271228939.3000	110395.4024	451220.7082	262158.3290	2431222.4290
DL-?-Leucine	95082543.0900	3379166.0160	2801884.5900	83938108.0200	2383129.8250	1671967.6970	52600760.0900	119380346.0000	2398480.3130	53120500.4800	57796402.9300	12087622.0100	109242578.0000	105528392.6000	55084.7893	1061726.0560	1795451.4040	1029354.3170
DL-Phenylalanine-6C13	1025309027.0000	1359267.3440	949225.0991	1497983721.0000	2101924.6920	525438.1610	1141021843.0000	1097867242.0000	1771752.0080	1196960975.0000	1141903251.0000	4852091.2790	1475347627.0000	1555716332.0000	44398.7205	140673.9279	423534.7566	2248691.2140
D-Mannose 6-phosphate	27230882.3500	2351176.8320	1061542.8470	11673671.2800	1925993.0810	700974.2443	30680627.4700	32968021.2200	2741841.1050	16888501.3200	18911145.9700	2090813.7870	29298653.0300	30031868.1300	895535.3770	224522.0535	1945004.7430	1112565.8370
D-Methionine	5612174.2760	130583.1273	123135.2779	2895764.3560	115929.5350	118643.8671	10797089.5300	9183129.3670	119516.6292	2760916.5380	2515714.3900	124988.0968	5845718.9380	6237126.8320	51765.1082	47591.1270	50623.4256	50163.4286
D-myo-Inositol1_2-cyclicphosphate	3979581.4760	44111.9265	43658.0895	8786661.6160	43304.6985	42230.0235	5403524.2800	5673562.0720	42734.6289	10153220.4900	10248552.9900	41598.7862	8259925.8760	8343459.3780	10502.0547	17217.0570	17210.9582	19070.1136
Dodecanedioicacid	5746811.8360	625521.8144	1837744.7750	6887757.1730	491980.2967	494579.8457	15936540.9600	16669980.6600	543447.5069	5687505.1610	4892812.9300	1326865.9310	10331957.8300	11474218.9200	129342.5684	262864.5087	232236.6509	224661.4776
Dopamine3-O-sulfate	6888318.8550	302473.5247	324285.8464	16158465.8400	306700.3619	292502.6071	7814794.8880	7309970.0410	275922.9147	14028308.8500	9550275.4600	293884.9630	12803707.7300	11630958.4300	73648.4172	146184.6833	124661.9394	110446.8485
D-Ribulose 5-phosphate	15431594.7500	1288196.8350	387480.1548	18852574.7700	1799013.4470	359594.8786	33391138.0600	43910036.9000	1861288.4470	34998888.4400	36277655.8800	2177250.5810	56298755.4600	62573001.2300	341238.0469	163897.3729	83918.9042	717012.0555
D-Threitol	1084522.4740	140463.3974	146729.7060	1533393.3860	137642.1485	134896.6734	1431215.2660	1481814.0540	128897.1282	1304812.9180	1269916.4000	137342.9874	1559257.4680	1662530.9100	56065.8928	62399.9616	56847.9261	54190.4578
D-(+)-Tryptophan	43637386.9100	86658.3958	98732.3971	33662899.6300	100014.6498	86656.4603	70470526.5300	66476154.5800	80775.1321	34236221.9500	33696201.3900	84238.1086	59386806.7000	59917984.3300	30549.1091	39347.6759	40735.4386	33380.2164
EDDA	1327843.9900	96087.7183	95080.1604	599921.4330	91591.7951	88645.5790	2593850.4030	2754417.0510	87153.4224	481002.6989	438580.9148	87074.7576	2322614.1900	2360964.9450	23008.7446	37160.8847	37834.4508	35442.9947
(+)-exo-5-Hydroxycamphor	1210574.3570	199792.1366	116930.0245	1390963.5270	105379.6849	177844.4495	1517342.5140	1513656.5260	228760.3022	1551276.8680	1307630.4580	171703.6691	1527406.2850	1432431.5140	17962.8600	65139.2186	133984.0919	101115.0326
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid	546592211.5000	4169623.3340	2514537.6740	1411542876.0000	4686919.5380	2265276.6850	1013909578.0000	957974657.2000	5447782.7950	1716890457.0000	1700377688.0000	8627253.3850	1613948365.0000	1633341136.0000	123913.4197	8696449.5790	3016756.9470	4657942.1050
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid	976080.4582	34505.0284	36864.1091	912236.7072	35710.2845	34095.1945	579489.4322	441568.0521	32591.7323	1177271.7210	1082607.5840	35137.3326	1288327.0490	1326262.8210	8946.0803	15922.7157	14639.5970	12069.2900
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid	293394.4843	52674.3239	54595.5334	448911.2527	51410.1055	51652.8991	211008.8381	363809.4699	51351.0815	268643.4754	669492.9913	52283.4902	476366.4033	481660.3636	12974.3362	23926.2135	21828.5990	18443.5010
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid	78410.6629	200834.7154	71740.4564	1514905.5820	163105.1411	77092.5519	1487060.7100	1489008.1420	119129.4830	1277628.8590	1374739.0720	65033.7658	2160491.2800	2082756.2800	45690.4105	63361.5440	66908.5815	42279.2702
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid	733363.9415	42754.7380	43859.9504	904761.3621	38248.2730	35050.3433	591459.6500	746572.7876	40426.6483	652049.3589	438770.0359	40522.9405	627271.4912	748093.3042	12107.6479	20828.7684	20599.1829	18241.0491
Fludorex	40362324.3400	177674.5260	178049.0188	38040280.3600	180635.3744	168997.6153	36030957.1400	34703440.9800	177483.5277	35128824.3700	33965381.7900	188211.3101	41074698.4100	40873078.5600	77772.8176	79364.9707	70450.9291	77353.7324
formyl-isoglutamine	1177805.2010	58800.6911	36160.6829	1077488.0520	35849.0236	34895.5135	2896319.4260	2866185.2390	35803.6074	1684714.7160	1572207.4920	35658.9099	2126187.9070	2119309.5300	13301.2860	35700.5223	37949.4977	16182.0095
Fortimicin AP	1131328.6280	48110.0548	52559.8110	2400759.5090	51358.1782	48511.6615	1756863.9560	1715353.0950	49127.6517	2148640.6210	2064338.1440	52111.2249	956135.4576	828601.8758	22075.8318	19468.5906	20184.8635	21381.7440
Fumaric acid	65582308.1900	2306141.1390	2065915.3090	62715293.6800	1994809.2370	1568220.4170	99624441.2400	100457558.3000	3826535.1140	77602593.7800	78776683.3100	4711260.5550	84861450.3300	84572154.3000	927745.8864	1296316.7990	1262317.8990	642402.7747
gamma-Glutamyl-gamma-aminobutyraye	4564937.7420	67281.3876	66110.1913	2604886.9880	62284.7885	61785.3313	14943607.0700	13276777.4400	61634.9888	811535.0623	717225.4085	64736.6525	9171178.2090	9391676.1840	21252.8728	25463.9574	26134.6612	25185.2619
gamma-L-Glutamylputrescine	1915584.9810	87118.9298	86103.5116	1790303.5870	86403.6686	83259.5221	3803190.0650	3765967.7130	81121.5084	1558050.4350	979619.6238	91076.4967	3215786.5260	3279381.1400	28242.2490	35571.7956	36066.4431	34630.3703
geranyl phosphate	2045633.4390	161254.7876	161594.6718	1969995.1560	166749.3494	154691.5395	1795033.8350	1666226.2070	161081.4404	1664600.8740	1641261.4140	169619.1721	2081112.7200	2006894.3510	66797.7213	70146.1560	62267.5448	68368.5376
Ggamma-L-Glutamyl-L-glutamicacid	1234958.4140	51207.7117	49367.0402	302338.0009	52777.2665	49678.7867	4477406.3160	5018067.5240	51078.5442	246248.3908	211304.6437	51321.5485	3450052.4700	3534943.1730	12850.4932	20649.4786	22013.7386	20605.4712
gln-asn	3119699.9520	70365.7732	70924.4445	109609.0204	73176.4507	69943.5542	4288663.3150	4094426.5590	68350.0066	42869.2213	41525.0883	66451.5717	2033726.4650	1914992.8870	17876.5584	28869.3814	28622.3462	27794.5240
glu-asp	861822.2713	46526.4800	46107.7422	720730.7248	45520.8575	44600.4653	2124995.2400	1908920.3500	43705.8351	869195.1022	814043.3845	44290.8401	2742356.8720	2803912.8490	11906.8347	19178.5202	19108.9557	17594.6423
Glucose 1-phosphate	51472040.7700	25465705.6000	9324429.9640	74456214.6700	25125539.1200	9182701.4640	77500621.0100	81528257.7800	28289574.8100	100029891.2000	106949895.3000	28466698.5600	99485973.5600	102858110.5000	2696558.5770	3434893.6630	4801279.0360	13200176.0600
glu-ser	1946142.3670	89338.5444	91054.0869	934779.1699	89250.5256	82773.2505	3985318.5650	3986127.7680	92554.3504	876746.4098	690706.9427	89211.8483	2475480.8660	2603731.7390	21652.3449	35816.8862	36515.1005	35232.9835
glycyclamide	1385277.0910	101646.9759	98984.1121	730365.4299	96801.0888	90227.7312	1921670.5230	2009030.4880	91113.4484	149853.2363	150195.5420	92021.8336	1649932.3750	1792114.6050	35779.2117	38218.4789	37034.3059	35021.1710
Glycylglutamic acid	3913103.3270	69591.6094	70927.9571	3312503.4520	69991.2543	64911.7031	7131818.9120	6700196.6350	114862.9280	3505921.9310	3302271.4340	68908.7463	4879453.1220	5060486.7770	17113.5463	28308.8942	28860.7477	27847.3901
Glycylglutamine	4044827.0210	70539.6486	72465.8225	961074.4419	69206.0359	66451.3748	5947269.7390	5653525.6310	64685.4430	664481.9890	697496.8298	67018.1299	1433396.2510	1441981.4320	16269.3613	28487.3485	27882.0862	26035.8367
Glycylglycylglycine	4945082.9730	80972.7508	83209.3158	496467.6653	79050.1500	79847.4873	4749543.8090	4314651.8500	78057.0583	500490.6579	520128.3523	74352.6050	1823166.4820	1753759.1090	18957.3284	33398.3227	33304.4977	32859.9757
Glycyl-L-leucine	4428915.7520	48103.3001	51237.7972	5631361.3690	46525.9364	49033.8875	10322554.8700	9338808.9780	49145.8172	636748.4379	714972.6654	51645.7395	7167397.7180	7192983.5990	19663.1800	19742.3755	19868.5626	19377.2197
Gly-DL-Phe	1026895.2900	38249.4584	39328.0980	898279.6787	36968.7939	36593.0740	2821645.2140	2815725.3650	37530.1026	79244.6681	82110.3432	37786.2570	1755565.7810	1887908.8260	15597.1669	14535.9843	14349.0647	13887.1959
Gly-His	5023778.8470	138244.3007	132421.4709	2396213.9470	130772.9803	126802.7862	9374662.0240	9301699.3520	128234.2813	1999572.6180	2050460.2450	134449.2389	6711866.8260	6937885.3480	44084.6857	53943.3177	54768.6109	52819.2387
Gly-Lys	3270150.0620	346833.7551	109421.3763	2174394.9570	111376.0049	105760.8294	4825511.6500	5142542.1460	1075719.1410	2063430.2030	2557041.2200	126288.3659	4234954.1700	4298369.5020	42726.0658	42800.7199	43125.2756	44328.1684
Gly-Ser	2452720.8110	100348.4724	101765.5033	1798613.9800	99055.2070	96178.3306	4116077.2700	3918020.6610	96573.6150	1737043.9320	1837270.1160	94630.3585	3629048.4790	3659388.1590	23944.4258	40853.5273	39406.3714	38485.5907
Gly-thr	12821735.9500	73338.8196	72305.2174	6139346.3760	74403.8870	72713.7650	20897077.5300	20357204.1700	74392.1894	3338366.4370	3350136.5660	69996.3928	18605858.7700	19271505.9600	17935.8397	29402.6447	29419.5827	28666.8890
Guanine	14024352.8500	129729.3435	84957.2730	57149839.3300	81439.9775	80332.4285	9871943.6750	9514638.6300	212056.2679	32249335.2200	28541843.5400	275404.1629	34961776.8200	35064026.3000	35581.1837	222078.6794	1014802.2860	813724.2701
Guanosine	18517316.7100	92713.5545	89367.2654	27107047.4100	91048.5452	87233.1071	26454053.0400	25791058.5200	88999.0888	33423477.9500	33701722.6700	96802.2657	32980753.8700	32479231.8900	36445.9124	36987.4013	36471.8275	38246.3263
HEPES	3644213.6580	65042.0253	68506.7426	605012.8378	62370.3713	61385.4320	4716662.3480	4341663.6320	60626.3033	408301.8644	427941.9925	63717.5684	3385667.5520	3504302.6310	22656.3699	24767.5078	25669.3610	24756.0257
hexobarbital	886021.6788	37988.4291	40705.1168	531833.0644	38419.7447	35246.8610	2709264.2950	2658131.6840	36138.4120	18586.4820	26582.0887	36269.2065	1703938.3120	1785638.8960	13544.4684	14293.0374	16221.1946	13788.3887
his-asp	2826184.0310	46089.4213	45513.2915	5442981.1960	43561.1522	43699.2399	3790874.8280	3514288.4490	42356.2952	4934402.6120	5130270.0660	43094.9921	3891813.3980	3927990.4060	11896.9682	17780.0966	18195.6479	17560.0546
imiquimod	6136228.4420	3522426.6890	3752064.9450	6786600.3890	3986372.1030	3509275.2580	5810332.1790	5018585.6760	3612043.0620	13524497.7800	11478754.8300	3756264.1700	7494641.8570	6676973.2160	810535.6500	1509013.8500	1588977.4420	1538286.7950
Inosine	660397417.3000	256697.5150	235531.5693	857567680.5000	245717.2430	185358.8410	935740282.7000	916271995.6000	403853.6033	986190240.3000	1021563672.0000	1250851.4820	1023750579.0000	1067986772.0000	80950.1969	884579.6074	847235.1881	1406781.3040
Isopentenyladenosine	135204.6325	45092.2786	43293.5152	296170.1382	44284.3729	45293.7973	153550.5722	164699.2244	41514.5935	165567.7427	187750.6891	43824.5543	290472.7087	248068.3010	10109.0288	17652.7656	17465.8182	13506.7564
Isoxanthopterin;2-Aminopteridine-4_7-diol	2514345.0140	104284.5080	107837.5415	5053693.3550	103781.6111	98317.1839	431326.4896	429151.4076	94546.1086	637975.6055	752932.5249	94097.3505	2661715.3650	2683283.2070	28220.7572	42889.9348	43909.8025	39564.3963
Lasmiditan	107782.4278	37395.2934	37561.9671	39578.6252	33685.6375	34716.1753	130902.2575	189114.2450	37297.4726	31708.6047	34806.1640	34524.6774	191372.6484	183092.5839	8494.9255	16214.1499	14865.7620	13163.9733
L-Carnitinamide	1642038.8360	212118.8461	211883.5327	3027641.8490	214403.6327	205986.5799	4992149.8620	4831380.9290	203000.2423	4026583.3050	3973724.7720	219952.6036	4833770.1410	4980242.1670	82670.4424	84152.0955	86884.6470	85770.3422
L(+)-Citrulline;2-Amino-5-uredovalerate	16498080.1700	245157.1270	242586.4552	11454309.4200	234187.5608	232296.3795	23269802.9500	22403319.8500	631833.0203	10780984.2200	10867563.2100	225091.6738	19653558.0900	20038388.1500	59435.5170	96885.2127	96432.2455	403258.9337
leucyl-4-hydroxyproline	516785.4257	154807.3434	161713.5596	532683.3488	147292.5310	146373.4380	1579364.6150	1745603.8940	142059.9413	163976.7309	216730.5900	153744.9124	1289660.2230	1404149.7060	57904.6497	64446.4529	58712.3309	55967.7072
Leucylasparagine	622183.5442	54916.8568	57362.3500	194923.5745	53554.0807	52033.9725	898517.2422	923393.0041	56563.7820	27965.1749	29009.4587	61482.2848	670065.9506	787923.2691	20641.7729	23209.8840	22851.3502	23347.1854
Leucyltryptophan	492075.0985	62109.4150	59135.2594	669721.7823	64353.7287	57749.0305	1025884.8420	749316.1332	55673.1072	354033.8746	272547.1980	53101.8981	981324.7830	972775.7897	22718.8105	24261.3295	23515.7607	22036.0383
leu-gln	693203.5848	110877.0557	109947.6168	243541.0510	108959.6824	103578.7043	1528586.9790	1143836.5210	109060.1918	57613.8375	52655.5999	108015.5199	763590.7498	715237.6046	35910.2548	44025.5158	42773.4530	42649.9870
leu-phe	33463917.3600	69439.2687	66419.2398	59472342.5500	68651.6068	63989.7629	35538108.9600	35365721.0400	62243.3788	56568585.1200	61545428.2500	59912.2902	61810810.9300	63909919.2400	25218.4914	26930.7290	26103.1275	23546.4912
Leu-Val	6805903.7050	79940.5144	82664.1339	3314420.5370	79343.2664	75165.5947	12939549.5300	12093500.2800	72475.4300	815806.3077	875557.4268	72280.5717	8674469.0370	9086306.5570	21501.0811	32677.3643	33454.3902	30143.6735
L-gamma-Glutamyl-L-leucine	2096977.7750	73471.2182	74333.9515	3504106.2750	71807.7619	69308.4608	10475489.3200	10217316.4400	67898.6735	787581.4505	810915.5265	70751.5427	9661022.7900	9899397.3220	22661.4229	29039.8568	29054.6001	26868.2333
L-gamma-Glutamyl-L-valine	5893378.4140	68860.4239	68283.4325	5370007.1750	65985.8550	65453.5376	25703136.2600	24319657.6100	62150.4902	840730.7755	553622.2865	64224.6071	21466698.5500	20800569.8800	15643.3581	26318.2515	26059.7723	24831.7185
L-Glutamic acid	497677246.0000	17918737.5100	10288977.5600	644519118.3000	16717330.4300	8425111.0900	872001408.1000	854009545.9000	20611422.9200	830743333.5000	827415993.1000	19106514.1800	849626900.7000	869693223.2000	1084049.2300	5632857.9990	6541794.5510	7832841.6900
L-Glutathione oxidized	10354891.3600	3889424.8670	1335629.1280	9424980.6400	1020247.3390	883199.3825	15978934.4000	19019482.5300	5778380.3260	12428469.4200	13680693.2700	4018469.2350	16187776.7500	16729205.7600	571472.6357	174224.4442	1704790.2660	1956923.4600
L-Phenylalanine	129808723.1000	485337.6884	211540.7654	121553484.8000	285247.7361	156394.1810	255229182.8000	241988529.2000	273265.7650	134918150.3000	125854551.7000	249976.6625	199174144.5000	210612883.3000	23095.3863	130260.8045	92694.3978	264120.2107
"L-Serine_ anhydride with 5′-adenylic acid (1:1)"	778015.9880	94607.3785	95038.4818	1105299.4290	96792.1048	89930.2969	1392128.3170	1254851.2450	90860.1587	1763899.1650	1812111.6920	95972.0116	2146423.6170	2198718.8560	38309.9909	37212.1663	38242.1708	35636.2666
L-serine phosphoethanolamine	40388503.2300	1378973.7770	219303.5296	52325595.9200	1498038.3680	213007.5850	79680073.0200	79197803.2700	2183665.1490	63949858.6200	65334322.7800	1886637.6660	86469173.0200	87702147.1000	165831.4558	124956.4878	89304.3545	881817.4229
L-Threonicacid	11145421.7500	154397.4131	214115.2291	12671248.8000	314884.8798	207861.8159	14463598.1400	14486115.7200	385153.1289	15037749.2200	15039376.0000	140523.5113	15118628.9800	16595440.2900	898169.9555	62231.1096	159340.2167	56644.2672
L-Tyrosine	5107235.5430	64704.4076	108495.8127	3299916.3380	77915.3162	75492.5210	10413508.5600	8136593.0380	59220.9181	3856014.1260	4706301.0610	61932.0499	6964614.7770	6523750.7690	25517.3963	34300.1781	39882.3430	32461.1426
Lumacaftor	622929.4159	124345.4798	121024.6671	446316.8058	121444.3897	116355.1974	803034.9415	673267.9181	120526.0678	462236.5351	494339.6971	120811.8404	636599.9057	705852.2103	50764.6297	52091.7340	51982.8009	51140.5160
Lysergic acid diethylamide	627657.2060	60723.6364	63300.5537	1174941.2050	61793.0419	62592.1136	681603.9347	706629.0456	59672.5745	983100.8798	791386.3367	61906.7672	345031.9687	311853.9642	15306.3123	24271.2006	23620.9663	22702.4254
lys-leu	189577.9743	68509.3288	63344.2030	262328.9133	63877.2725	59653.8809	491899.6698	457531.9958	61417.9977	37594.9900	42884.6878	65166.1684	218128.1129	232331.1944	15943.8149	26501.8959	26052.3769	26686.0295
Lysylvaline	585703.4824	77440.2324	77150.7183	303746.7671	76924.5739	73095.9838	1438899.3180	1193011.4060	77292.8626	135519.2347	97021.4022	75793.9366	768234.0763	745690.0845	23714.0494	31559.8615	31486.9438	30859.1818
Marimastat	88576.4234	45655.7279	52608.2942	860474.7244	49439.0810	44526.1826	227535.0526	497899.5251	43308.7511	24939.8895	25946.5159	46833.5379	194785.3498	232631.0256	14329.8538	19980.7385	20682.3158	19489.0727
mebutamate	3250810.0600	48150.7876	49333.5723	3374388.0830	50475.5596	46317.4584	9223779.6330	8602143.6640	49176.8868	1005195.8160	989261.6720	53658.3888	7441612.4020	7410382.5850	20886.6953	20746.3904	21293.4624	21377.8672
meglumine	473921.5845	43213.3561	43154.8826	849808.9038	46480.5757	40872.7608	720161.9446	586778.0122	43599.2182	872181.1764	808014.9978	44040.5893	2385995.5930	2385075.0470	18820.1876	17335.0064	15461.5329	16373.8641
Metanephrine	812304.0245	60673.4370	56865.1489	1025262.0210	116736.4436	36688.6484	744389.0446	625923.7401	37811.6722	839734.6675	742559.2103	39958.7523	728978.4626	743590.1150	9406.5723	17021.8674	16966.1073	14864.4578
Metaraminol	74511896.8900	1159257.5270	1147923.8300	71254400.3900	1087605.5790	1159148.6210	60415399.1000	57390889.1500	1048394.5420	60831405.8400	59336470.5100	1041823.5570	84216337.5400	85559514.7400	287111.7634	564901.3130	468880.1405	415231.4622
Methionylleucine	23287650.1000	385613.9814	375955.2928	24234140.9700	371352.7744	362312.3805	15281267.0700	14090645.6600	359027.1296	19393380.3300	18074050.0700	382886.0377	18503971.1600	19072831.4000	129601.8295	154025.6356	157497.7925	151489.4489
"Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1_3-benzothiazole-6-carboxylate"	2727610.1990	215250.0003	211595.2574	1748255.2950	214871.3303	207052.3690	3798411.8300	3172979.0820	207589.1535	1708331.9790	1612210.6270	215644.2408	3495543.0170	3372620.7990	77183.0778	87412.5323	88628.0569	85099.1163
Methylsuccinic acid	138884337.5000	6680431.7440	5249860.0400	60692518.8400	5200902.4160	4844903.6360	72467996.6800	96451596.2200	4705748.0670	20842706.1100	25358913.7300	5119463.3530	117223351.1000	115966953.3000	930023.4786	1978365.3320	2004762.7090	2088278.4310
MFCD00020424	5426914.0470	115919.1768	119003.8810	5898951.3480	119349.9435	115078.7378	10080482.0200	8977162.0480	106608.1493	2034411.8210	1782112.9070	107409.1270	9873309.8620	9800302.1960	47027.9364	51019.4573	48007.7686	43412.7513
MFCD00025555	1301436.6230	51427.9382	53198.9588	861459.5310	51917.6308	50107.3872	3222682.7810	2988171.4610	51981.1455	99661.6383	91901.0832	55418.9952	2217434.4780	2308874.2560	21724.1940	21983.3819	20731.2896	21580.5053
MFCD00037215	487295.5627	64900.1915	67438.3906	56035.1799	65833.2843	63616.8192	1149109.9460	1166823.9810	63262.6569	38481.8040	36998.7824	62399.6786	645094.0646	651967.2194	15903.7048	26555.1376	25694.7317	25327.3889
MFCD00153469	1972302.0580	42327.6716	42719.3766	2992496.4490	41665.4202	39780.9937	2558171.4180	2328952.5460	38831.8697	2472380.3870	1876226.1480	40488.0043	2843509.0890	2826634.2860	56881.7815	35048.7213	16752.7113	18963.8772
MFCD02728197	627501.8116	36995.2441	38918.8393	484926.4796	35813.6229	31838.3550	1061650.8670	950937.9216	33468.1376	188639.1904	232477.3396	35586.5963	999095.5940	1111897.5610	12447.4446	13647.1766	15488.2059	13165.3314
N2-(D-1-Carboxyethyl)-L-lysine	2331408.0240	111102.6334	124113.9954	1600444.5600	113410.0301	119039.4634	4549676.9880	4488472.0830	115489.0823	380746.7736	383000.9454	118607.9860	3429372.9240	3418830.4070	33777.6844	52334.9739	45973.6094	51767.9549
"N~2~_N~6~-Bis(2_3-dihydroxybenzoyl)-L-lysine"																		
N-[(2S)-2-Hydroxypropanoyl]methionine	1583541.4070	44954.1675	44027.1617	1651372.0020	44720.2718	41602.1170	1082565.7060	1008104.6120	42533.0327	680644.6222	609712.3519	42659.7070	1972455.4730	1851540.6080	13694.0469	17491.5068	16874.6029	15448.4197
N5-Ethyl-L-glutamine	1493787.1240	89247.2370	88393.1313	1086664.6360	87263.0859	85502.7736	1037465.5940	938366.3295	85495.4546	371746.4401	465873.6890	84288.7164	1194468.0400	1199220.4400	25264.1377	35614.7613	35654.8414	34854.8488
N5-(L-1-Carboxyethyl)-L-ornithine	7553386.9480	75065.0321	73631.5560	5198241.9900	73933.9383	72359.3609	11189843.5800	11835754.6100	71200.4814	2673764.2150	2502216.5710	74678.6357	9569499.9970	9649277.4360	22801.2916	30599.3289	30752.8843	29258.9399
N~6~-(5-Oxo-D-isoleucyl)-L-lysine																		
N-(6-Aminohexanoyl)-6-aminohexanoate	5535751.2370	94829.8106	97390.6119	2834050.0900	99289.4987	95476.9832	8930422.8420	8780155.4970	87834.1475	484091.4345	500974.5208	91127.3959	6090668.4130	6306359.5550	41413.3188	39591.6646	38735.6045	36107.5490
N8ONU3L3PG	3006731.5390	34568.9375	34793.8296	3780733.5370	35608.0497	30924.8476	1695464.3830	2438905.5350	33607.6109	2014294.3620	974521.7547	30363.1521	2862466.9240	2853813.6500	8370.0394	14025.2346	12472.7062	10627.4534
N-Acetyl-1-aspartylglutamic acid	828547.9543	51960.9099	53993.0632	3930430.7430	51749.4966	49267.7579	4543637.1640	5552758.2850	50649.8539	12488855.1200	14632398.8200	108578.0402	26527746.2900	26813358.4000	12472.1987	20825.3961	20150.6380	21014.4771
N-Acetyl-4-O-acetylneuraminate	806939.6737	227222.9503	233666.8754	1060011.1170	236535.2214	234942.5297	982537.9883	944518.9328	226157.7704	1490690.7350	1387401.6380	218345.1987	1407422.0230	1324024.4990	70776.3304	93284.3229	88963.2798	89898.4412
N-Acetyl-beta-D-galactosamine	9876075.4880	53014.7667	57918.1655	4081820.5230	56087.5128	52978.8738	8550452.7660	3312102.6210	54136.1053	1416105.4500	3228788.9770	58059.9739	3755565.1630	3802462.0570	25383.4030	22385.5248	23209.1152	24585.3216
N-Acetyl-L-histidine	753768743.8000	2258848.3390	995033.3118	985411238.8000	766196.2396	555588.8916	1173799073.0000	1088763346.0000	1551459.2600	1246944523.0000	1250495071.0000	3591016.6880	1158169405.0000	1212875691.0000	311047.0955	5067763.6750	2298164.3430	3073485.0220
N-Acetylneuraminic acid	84906356.1500	13848174.9600	3061839.7890	96255365.5900	15793483.9900	2705190.7240	115923722.5000	131884381.6000	23189791.8700	143329696.6000	130815419.9000	23575073.6700	137172484.5000	138610901.9000	358447.6487	4518655.0550	3297529.3820	11297444.8700
N-Acetylneuraminicacid(NeuAc)	2338299.8960	146080.7366	63100.7924	2176039.1410	84718.4085	62340.4234	4014605.3990	4982780.9840	59484.2623	1481332.3150	1962685.3830	61596.9146	2848776.2350	2835423.5330	15754.1319	24981.3076	24312.0493	23366.6344
N-Formyl-L-aspartate	914015.8219	187747.3544	220586.1591	1833815.7770	219870.4656	267519.3351	1707540.2190	1581715.9280	385321.9336	2422421.1310	2818846.4890	244863.6046	2771537.8130	2916386.6280	13397.0701	79827.9223	133524.9855	123281.9216
N-glycoloyl-D-mannosaminolactone	1203145.7860	115742.0204	116574.4019	2555556.5540	107531.5639	103783.1512	2305251.3750	1915529.1230	104444.7657	3024996.2090	4523217.2050	116421.5022	3886154.2550	4727470.2140	60540.5054	66353.2638	62955.3658	56340.6127
"N_N-Dihydroxy-L-valine"	2975445.7010	267360.2977	263575.7667	3611358.0580	261873.7212	266943.4277	2933080.1170	2833803.9390	250998.3913	2860359.6930	2594547.0750	245484.5911	3746069.8340	3756603.7390	68226.7918	126987.5962	107365.1081	96118.4839
NP-021698	1779547.1330	57008.1387	58551.8470	3029064.3030	55451.1819	55364.4425	6772497.5840	6501402.2890	50675.5403	8208681.8570	11183050.0800	54143.7382	7813969.9180	8332046.1780	25952.7329	25220.6699	25527.4480	21485.2795
N-Undecanoylglycine	12485018.1300	94399.1428	83130.9914	14086460.6200	207211.7387	131574.8863	11808869.8700	13979078.6800	106497.3547	14294228.6200	13935083.3100	55171.0216	16303333.4300	16497134.4100	90429.0795	161853.3085	299687.6791	189584.2476
Octanoyl-glycerone 3-phosphate	789193.5193	55523.1541	54951.9149	476296.5228	53649.6545	52318.2530	2594862.6560	2562258.0510	53789.5661	51548.3055	63701.3224	53410.5151	2469769.0530	2569881.7430	13096.6437	21470.6234	21463.0178	21097.6563
omoconazole	206878.1274	132895.0010	131501.4889	441586.4597	122737.1740	122883.1362	185731.7775	117343.5850	120477.5559	478317.4305	586163.3384	124586.6060	543883.3214	603048.4245	32301.7021	53238.2443	52989.3397	49639.9669
O-Phosphorylethanolamine	392456.6851	65754.6175	58631.2809	425253.5139	69146.9442	57395.0022	436494.2969	360052.0064	88700.7483	500133.0078	379850.7659	66288.7523	349771.9383	375959.8988	15784.6936	24227.1819	24762.0665	40715.7819
Oroticacid(vitaminB13)	3040897.0610	57446.4970	57992.7879	1086685.6010	56005.2368	54790.7806	6604233.4910	6233596.2610	58910.0283	1335804.1370	1199497.0670	63561.0262	4761714.9780	4282913.9710	100305.6675	23843.0222	23771.9309	25022.8705
OxidizedPhotinusluciferin	304485.2999	51003.2180	51071.2572	378525.6963	52380.4225	51100.5962	578469.5250	575224.0009	46888.9411	356795.1875	363299.8877	50115.9476	529586.1543	494624.0871	12310.9317	20215.7998	20409.3435	19770.5054
Pantothenicacid(VitaminB5)	20176643.0000	57649.4518	57571.4443	13169185.1700	59150.8310	55261.9915	26860893.1100	24392452.1000	59335.6854	14327911.5200	13718737.8300	62539.3898	23056511.8000	21780687.2800	25618.9380	24892.2492	23338.9144	22807.2203
Pantothenol	264153.3537	44163.8248	43907.2002	180462.6228	39539.0060	39014.8545	609121.6514	524091.5579	39561.4416	209578.8071	182919.9096	40384.1649	319876.0762	333780.7320	10615.6014	16539.4624	15381.0567	13095.2260
p-cresolsulfatepotassium;p-Cresolsulfate	622789.3179	46131.1714	52058.2386	815702.1403	43041.4996	45718.9209	1577393.5790	1109587.8580	41573.3955	1419004.0020	1111197.2510	40862.3934	1315826.7180	1286786.9130	11061.8307	19391.9383	17504.5644	15731.2036
Pemirolast	13000844.7100	341283.2851	340030.0760	5417870.2710	321647.0021	319845.7283	18414482.6300	18745150.7300	318474.0669	6791576.7700	6579595.7500	316477.9784	10233390.1500	10247580.3500	75842.9989	157496.3317	142369.0857	122008.8220
Prebetanin	789968.1261	136095.2936	138304.0518	183187.9534	145315.0277	133866.6208	950069.9884	874136.6944	126867.7607	568310.6717	1095659.7970	128895.8451	753682.0222	792501.7878	59052.8836	56708.3804	57724.3909	51487.1773
Proclavaminicacid	1632749.4960	25243.2916	25407.5147	1036609.7710	25112.8000	21698.5783	3024044.9350	3247538.7050	24541.3017	928925.9337	802915.9163	23111.2590	1482734.1500	1654326.6590	5769.0833	9971.4510	8867.6576	8273.8050
prohydrojasmon	525538.0511	30956.2357	32197.8865	668075.4476	30307.8418	34342.2903	1017019.0820	717421.0808	30284.4608	683670.0469	497572.8420	62712.0765	594037.4220	600484.3427	7646.5812	14101.2020	12864.9476	10869.8994
p-Toluenesulfonic acid	2858516.9340	35920.3113	54150.2529	4552988.6110	36713.6407	36751.0984	3776177.4740	2287112.8840	34499.0448	8772346.7350	7047487.1600	33123.9375	5941123.7730	5664207.8790	8707.2246	54802.0861	62103.5008	65741.6131
pyrazosulfuron	118851.7754	76758.1023	75292.2945	293481.2582	76753.5887	75118.9610	688841.4776	628517.8571	72806.3877	520114.9588	551317.7893	75419.6005	592463.5951	543645.5177	22380.9292	30035.2026	30185.9270	28719.5249
Pyrophosphate	5620951.2360	91340.4322	90155.3220	2098710.2930	89170.5310	86039.0500	9092952.3540	13632083.5200	83155.8799	9909484.0810	12328019.4900	85521.0402	21904139.2900	24070765.4700	1837039.2690	36347.9912	37385.0477	35331.7103
(R)-2-Hydroxyglutarate	12270570.8500	4474626.8260	3288044.5730	6960624.7790	3904404.2950	2956303.5050	37018948.9100	14619774.5300	4473241.8300	8033064.9480	21095258.1200	3946082.2830	16111170.5100	14521778.1200	997591.0232	1759641.6470	1982173.0030	1726904.9710
Reproterol	1150837.8040	140405.4335	140701.3725	1222419.7470	143056.2159	132711.6798	1179970.6720	1012802.8700	140254.4991	1351000.1310	1123764.2730	153844.4138	994590.4608	1061606.6500	61241.3204	64311.2240	57087.9753	62681.4723
Ro 20-1724	1533826.6670	95186.6082	100357.4492	1343865.6730	97587.8264	93452.8845	3551467.1060	3454903.2440	92089.9906	166186.9256	150737.3990	87624.9341	1735748.0200	1825070.0980	37019.4421	41048.3379	40483.0737	34506.9440
Secnidazole	8769448.9310	97648.5071	101792.3979	8295829.7940	100329.9695	100008.0786	5753340.1190	7091924.5490	91273.7235	7485369.2520	8494168.2510	100082.7660	8310530.2320	8391012.3130	40489.7446	40249.5268	40829.7093	39362.9484
ser-asp	2251940.7710	76330.9138	76260.0997	1086486.8490	73710.4170	70050.5827	5783862.4420	5751806.0710	72055.6552	951849.0216	1081994.9870	75407.1058	4366562.7850	4421211.8630	17759.7998	30267.2200	30930.7451	30029.6906
ser-gln	4561222.5710	158860.9496	163198.8477	1149035.6310	154894.6591	150913.7475	5787638.2290	5504674.4200	151303.1455	756019.9429	609169.5517	152155.6719	4111232.3820	4246819.6280	36806.5376	65652.1486	62582.4746	60601.5061
Ser-Ser	13901793.5800	113675.6388	116779.6952	6055537.4260	111362.3726	107126.4291	20208826.2100	18943969.4000	232801.3756	2858204.6570	3024341.0640	108207.2858	15895912.5800	16485538.9200	26219.7743	46768.4448	44581.7093	43170.5321
ser-thr	42971602.7700	101549.1584	100504.3895	29378515.0600	99393.5776	96926.9679	75693795.1900	74634152.9500	259234.0550	27557724.7300	27200321.4900	95478.1430	79416262.1400	81459430.7900	25014.3380	40400.0717	40360.8760	69756.0474
S-Lactoylglutathione	2583717.5720	127050.5424	129198.7292	3615913.5330	123141.9449	120085.9817	5153024.7160	4847057.5320	123083.6694	4026729.6190	4463358.3060	120457.6944	6211878.9810	6496810.8600	31101.5966	50231.4604	51141.9395	48689.0977
sn-glycero-3-Phosphoethanolamine	37356543.3700	745408.4673	368066.3461	54270262.6600	691233.2254	252288.0541	49413718.6100	47678574.6200	652917.5876	74856016.3000	71466604.3300	1017178.9490	74211555.9400	75845919.3800	19621.7356	698416.5564	411638.0680	545245.1982
Streptamine 4-phosphate	2389108.6210	171486.2433	169688.0705	5977053.5700	161923.3375	162115.9010	7775253.1620	7500851.3260	155104.7864	9125517.3050	9869780.3610	157087.8529	19962972.8100	20371700.5800	41641.3211	67879.0806	67561.7257	63291.2553
Taurine	542693133.8000	2440851.4040	1597844.8050	519980499.0000	1165958.8150	1235025.1300	535178651.3000	603485544.4000	1622853.9520	505222489.9000	506015700.7000	1963923.8710	515458399.8000	508203924.6000	394589.1096	1001026.0570	2826042.0950	3184835.8220
Taurolidine	1023332.9480	50033.2407	53104.8574	791257.2235	44516.6036	44932.1796	618353.8921	643107.2029	47699.6294	777052.7182	1376755.6260	51269.1536	2247666.9330	2533779.8700	18513.8265	25161.0508	25444.1570	23318.5832
theodrenaline	166528.5629	58794.9150	60314.7670	402279.7247	50606.0137	50293.1829	99921.0027	91316.9437	58641.1157	134330.1460	169477.0880	58318.2206	321058.1177	375515.8081	15195.3934	28197.4065	25852.4768	22892.9614
threonylphenylalanine	2753154.7330	37662.9170	38472.0998	3718736.4010	40839.6746	37027.5643	9039559.2640	8642755.2840	36932.0095	594952.4207	622148.3170	36595.2617	7273244.9240	7616722.3700	14364.2566	15771.3446	15835.5403	14301.0690
Tilnoprofen arbamel	693974.8131	69416.0184	67720.4174	370200.3053	66117.4157	67111.2056	351099.0074	370291.8535	64980.3706	268824.5859	211687.9355	65397.8655	299326.5788	319187.2173	19709.9032	28952.7282	29113.0427	27662.7598
tolpyrramide	1405846.7880	108301.4917	112897.4612	1378237.5210	112571.8450	112210.6782	693799.8592	727940.3333	106426.9074	1092759.3180	1218868.1470	109946.2167	653417.5096	565112.2023	27222.6637	43521.0143	44148.3542	42562.3748
Treosulfan	2973677.1290	98829.8527	104094.4104	2836831.4310	97468.0086	92071.9185	2589533.5630	2452486.1320	92218.7664	2517415.5580	2564337.8160	97621.1212	2116080.1970	2438782.4960	38086.3407	148749.6337	77018.7686	59014.6343
UDP-N-acetylglucosamine	3943966.4240	57300.9012	59033.5099	3089427.5750	55562.0070	54400.4671	10365298.8900	10552572.9100	55378.2000	3810465.1230	4022662.9110	53386.7917	10400567.6500	10787854.2800	13537.9458	23850.6541	23783.6511	23466.2058
Uplandicine	18138633.3700	2663943.4100	2944070.8280	20949481.4700	2605546.8130	2587766.3840	2645284.1770	17512629.7000	4456971.4680	22286549.1900	15331031.0200	1545734.3750	18736577.0500	20499061.9300	32099.9214	1052403.8270	723845.2945	1855745.6390
Uracil	1456396884.0000	29733679.8400	27534989.3000	613818626.5000	26296433.6400	22701898.3900	2091305911.0000	2075780220.0000	28542511.7500	841410786.0000	878256317.2000	27332435.4600	1206868432.0000	1249360947.0000	5328544.1170	10830587.7700	11798330.1300	12830148.8200
Uridine	274697934.4000	448673.5225	472003.7065	173223297.8000	445276.1138	441080.5905	370829005.9000	365210684.5000	421995.7283	169293107.9000	181035441.2000	412379.1657	295657228.4000	303428821.4000	139209.4014	212009.7699	183038.6332	164009.1382
Uridine 5^-diphosphogalactose	2258872.6950	74793.3203	78845.1839	3421770.7100	73068.4098	67964.6691	4381836.7630	4337248.1000	66475.6167	4238263.9080	4305303.8180	70572.1555	4755245.6920	4832743.0110	17832.8789	30940.1960	29700.4133	28652.2973
Urocanic acid	11249293.3700	7360588.6060	7192080.8100	19632442.2800	7247557.5830	6962029.1520	24247026.6900	23566992.3400	6751198.6370	39911362.4500	37984460.3300	6991124.0010	26255624.4000	25961405.6500	4449984.8020	2916751.7980	2920331.6360	2890201.8730
Val-Met	1246308.6480	36400.1200	37182.1717	748799.7977	38703.6710	35090.9424	2618221.8000	2499487.9620	35693.7190	160617.1985	275360.0850	36022.6553	2039716.8180	2150727.1640	13575.7869	14905.6383	14966.3102	13516.0678
Vorinostat	930235.6439	69431.8547	69553.4616	979016.2745	68421.3132	65470.9534	2504420.6980	3020738.3740	63106.4159	98280.8091	107701.7608	66244.2800	1521773.5020	1624538.6070	19684.2993	26465.5677	27723.7134	24788.2705
Xanthine	695113293.8000	212608.9430	162164.7823	589008047.7000	156818.1285	155839.5966	1031486401.0000	966250106.3000	254969.6760	716202652.6000	691387738.2000	602277.8098	960797535.2000	978103189.3000	61266.0437	349932.5437	574349.5518	824398.9879
Xanthosine	4776325.1450	101727.8060	99998.5373	2535122.1170	97618.6420	95244.9169	7392022.5870	7292864.1840	89668.7904	3886533.8080	4201357.3090	93495.9107	5723419.6320	5882845.0510	36136.9174	39773.2318	40328.5803	36122.1914
Xylenesulfonate	21219375.6900	218673.1256	268468.1882	12963397.0000	123017.4368	214369.4590	18131598.5900	14486944.2100	260891.3880	9022067.3320	6638775.2330	197787.9202	18908657.9200	19363494.0000	638384.5189	249035.1901	182446.0534	173701.6204
Zalcitabine	36871404.1800	107798.0427	73875.6636	53247949.6400	74179.0484	72599.2509	133770996.5000	130790231.8000	79427.9997	115600554.0000	116820056.1000	183758.2773	108339253.9000	108662380.3000	42446.4333	355223.8924	250673.3842	234525.8849
Zonisamide	55657323.0800	65266.2259	63394.7139	6893916.9840	64082.8177	64155.5555	12668018.5200	12050819.3600	61374.4132	7448665.8870	6519726.1520	58780.3779	26395830.7300	24968495.0500	16088.8108	26638.7476	27730.4745	25136.6745
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
10-hydroxydecanoicacid									
"1,2,3,4,7,8-hexachlorobenzofuran"									
1_2_3_5-Tetrahydroxybenzene									
1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid									
12-Hydroxydodecanoicacid									
1-(3_4-dimethoxylphenyl)ethane-1_2-diol									
1_3_5-trimethoxybenzene									
1_3_7-Trimethyluricacid									
"1,3-Nonanediol acetate"									
1-(4-Hydroxyphenyl)-2-aminoethanol									
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone"									
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol									
1D-chiro-inositol									
1-Deoxy-D-altro-heptulose7-phosphate									
1-Deoxy-L-mannitol									
1F-beta-D-Fructosylsucrose									
1-Methyladenine									
1-Methylguanine									
1-phenylpropane-1_2-dione									
"(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol"									
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate									
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-2-ene-5,9,12,13,14-pentol"									
2_2'-Iminodipropanoate									
"2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one"									
2_4_6/3_5-Pentahydroxycyclohexanone									
2_6-Diaminoheptanedioicacid									
"(+)-2,7-Dideoxypancratistatin"									
2-(acetylamino)-4-(methylthio)butanoic acid									
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate									
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine									
2-Aminomuconate									
2-(beta-D-Glucosyl)-sn-glycerol									
2-Carboxy-cis_cis-muconate									
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid									
2-coumarate									
2-Dehydro-D-gluconate									
2'-Deoxyinosine									
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine"									
2-Ethylhexyl sulfate									
2-Formylglutarate									
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol"									
2-methoxyacetaminophen sulfate									
2-Naphthalenesulfonic acid									
2-Phosphoglycolate									
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate									
2-Sulfosuccinic acid									
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione"									
"3,4-DHPEA-EA"									
"3,4-Dimethyl-5-pentyl-2-furanpropanoic acid"									
"3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate"									
3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]pentaric acid									
3-Methylcatechol;3-Methyl-1_2-benzenediol									
3-Methyldioxyindole									
3-Methyl-quinolin-2-ol									
3-Phosphonopyruvate									
3-Pyridylacetic acid									
(3S)-3_6-Diaminohexanoate									
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid									
4-Acetamidobenzoic acid									
4-Amino-2-methyl-5-phosphomethylpyrimidine									
4-(beta-Acetylaminoethyl)imidazole									
4-carboxy-2-hydroxy-cis_cis-muconate									
4-chloro-1H-indazol-3-amine									
4-Coumarylalcohol									
4-Ethylguaiacol									
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate									
4-methylthioanisole									
4-Nitroacetophenone									
(4S)-4_6-Dihydroxy-2_5-dioxohexanoate									
5'-dehydroadenosine									
5-hydroxy-2_4-dioxopentanoate									
5-Hydroxy-DL-tryptophan									
5-L-Glutamyl-taurine									
5-Methylthio-D-ribose									
5-Phosphonooxy-L-lysine									
5'-S-Ethyl-5'-thioadenosine									
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide									
6-Acetamido-3-aminohexanoate									
6-Acetyl-D-glucose									
6-Pyruvoyltetrahydropterin									
"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate"									
7-deoxyloganetin									
"8-{[2-Hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione"									
8-Hydroxyclomipramine									
8-Oxocoformycin									
Acamprosate									
Acetyl-L-carnitine									
Acetylphosphate									
Adenine									
Adenosine									
Ala-Tyr(Alanyltyrosine)									
Allopurinol									
alpha-Asp-ala									
alpha-L-Arabinose									
Ambrette musk									
?-Aminobutyric acid (GABA)									
AminoDHQ									
Aniracetam									
Anserine									
Artemotil									
Aspartyl-Phenylalanine									
Azanidazole									
beta-Glycerophosphoricacid									
Butylparaben									
C1'-C9-Glycosylated UWM6									
Caffeine									
carglumic acid									
Cholinesulfate									
clazolam									
Creatine									
Cuauhtemone									
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine									
D-Ala-D-Ala									
D-Apiitol									
D-Arabitol									
D-Arginine									
Deoxycytidine									
D-(-)-Fructose									
D-(-)-Glutamine									
Dhurrin									
Dinoseb									
DL-Arginine-6C13									
DL-?-Leucine									
DL-Phenylalanine-6C13									
D-Mannose 6-phosphate									
D-Methionine									
D-myo-Inositol1_2-cyclicphosphate									
Dodecanedioicacid									
Dopamine3-O-sulfate									
D-Ribulose 5-phosphate									
D-Threitol									
D-(+)-Tryptophan									
EDDA									
(+)-exo-5-Hydroxycamphor									
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid									
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid									
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid									
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid									
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid									
Fludorex									
formyl-isoglutamine									
Fortimicin AP									
Fumaric acid									
gamma-Glutamyl-gamma-aminobutyraye									
gamma-L-Glutamylputrescine									
geranyl phosphate									
Ggamma-L-Glutamyl-L-glutamicacid									
gln-asn									
glu-asp									
Glucose 1-phosphate									
glu-ser									
glycyclamide									
Glycylglutamic acid									
Glycylglutamine									
Glycylglycylglycine									
Glycyl-L-leucine									
Gly-DL-Phe									
Gly-His									
Gly-Lys									
Gly-Ser									
Gly-thr									
Guanine									
Guanosine									
HEPES									
hexobarbital									
his-asp									
imiquimod									
Inosine									
Isopentenyladenosine									
Isoxanthopterin;2-Aminopteridine-4_7-diol									
Lasmiditan									
L-Carnitinamide									
L(+)-Citrulline;2-Amino-5-uredovalerate									
leucyl-4-hydroxyproline									
Leucylasparagine									
Leucyltryptophan									
leu-gln									
leu-phe									
Leu-Val									
L-gamma-Glutamyl-L-leucine									
L-gamma-Glutamyl-L-valine									
L-Glutamic acid									
L-Glutathione oxidized									
L-Phenylalanine									
"L-Serine, anhydride with 5′-adenylic acid (1:1)"									
L-serine phosphoethanolamine									
L-Threonicacid									
L-Tyrosine									
Lumacaftor									
Lysergic acid diethylamide									
lys-leu									
Lysylvaline									
Marimastat									
mebutamate									
meglumine									
Metanephrine									
Metaraminol									
Methionylleucine									
"Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate"									
Methylsuccinic acid									
MFCD00020424									
MFCD00025555									
MFCD00037215									
MFCD00153469									
MFCD02728197									
N2-(D-1-Carboxyethyl)-L-lysine									
"N~2~,N~6~-Bis(2,3-dihydroxybenzoyl)-L-lysine"									
N-[(2S)-2-Hydroxypropanoyl]methionine									
N5-Ethyl-L-glutamine									
N5-(L-1-Carboxyethyl)-L-ornithine									
N~6~-(5-Oxo-D-isoleucyl)-L-lysine									
N-(6-Aminohexanoyl)-6-aminohexanoate									
N8ONU3L3PG									
N-Acetyl-1-aspartylglutamic acid									
N-Acetyl-4-O-acetylneuraminate									
N-Acetyl-beta-D-galactosamine									
N-Acetyl-L-histidine									
N-Acetylneuraminic acid									
N-Acetylneuraminicacid(NeuAc)									
N-Formyl-L-aspartate									
N-glycoloyl-D-mannosaminolactone									
"N,N-Dihydroxy-L-valine"									
NP-021698									
N-Undecanoylglycine									
Octanoyl-glycerone 3-phosphate									
omoconazole									
O-Phosphorylethanolamine									
Oroticacid(vitaminB13)									
OxidizedPhotinusluciferin									
Pantothenicacid(VitaminB5)									
Pantothenol									
p-cresolsulfatepotassium;p-Cresolsulfate									
Pemirolast									
Prebetanin									
Proclavaminicacid									
prohydrojasmon									
p-Toluenesulfonic acid									
pyrazosulfuron									
Pyrophosphate									
(R)-2-Hydroxyglutarate									
Reproterol									
Ro 20-1724									
Secnidazole									
ser-asp									
ser-gln									
Ser-Ser									
ser-thr									
S-Lactoylglutathione									
sn-glycero-3-Phosphoethanolamine									
Streptamine 4-phosphate									
Taurine									
Taurolidine									
theodrenaline									
threonylphenylalanine									
Tilnoprofen arbamel									
tolpyrramide									
Treosulfan									
UDP-N-acetylglucosamine									
Uplandicine									
Uracil									
Uridine									
Uridine 5'-diphosphogalactose									
Urocanic acid									
Val-Met									
Vorinostat									
Xanthine									
Xanthosine									
Xylenesulfonate									
Zalcitabine									
Zonisamide									
METABOLITES_END
#END