#METABOLOMICS WORKBENCH aghila_20220620_230908 DATATRACK_ID:3313 STUDY_ID:ST002211 ANALYSIS_ID:AN003615 PROJECT_ID:PR001412
VERSION             	1
CREATED_ON             	July 8, 2022, 6:21 pm
#PROJECT
PR:PROJECT_TITLE                 	Effects of Medwakh Smoking on Oxidative Stress and Inflammation Among Youth in
PR:PROJECT_TITLE                 	UAE using Liquid chromatography-mass spectrometry
PR:PROJECT_TYPE                  	Untargeted metabolomics
PR:PROJECT_SUMMARY               	The use of alternative tobacco products is rampant among the youth in the Middle
PR:PROJECT_SUMMARY               	East and currently spreading worldwide. It is speculated that public policies
PR:PROJECT_SUMMARY               	that have proven effective in limiting cigarette usage and facilitating
PR:PROJECT_SUMMARY               	cessation of its use resulted in the widespread use of alternative tobacco
PR:PROJECT_SUMMARY               	products (ATPs) as major forms of tobacco delivery systems. Previous studies
PR:PROJECT_SUMMARY               	have reported the acute effects of smoking medwak on altering the systolic blood
PR:PROJECT_SUMMARY               	pressure, cardiovascular and respiratory systems. Smoking medwakh results in the
PR:PROJECT_SUMMARY               	release of a mixture of toxic chemicals including nicotine, carbon monoxide, and
PR:PROJECT_SUMMARY               	oxidizing gases 8-10. Inhalation of these toxic gases results in triggering of
PR:PROJECT_SUMMARY               	oxidative stress pathways that leads to endothelial dysfunction, inflammation,
PR:PROJECT_SUMMARY               	and platelet activation 11,12. Therefore, in this study, we aim to discover the
PR:PROJECT_SUMMARY               	biochemical and physiological changes induced by medwak smoking and explore the
PR:PROJECT_SUMMARY               	metabolomics profile of medwak smokers with a focus on the markers of oxidative
PR:PROJECT_SUMMARY               	stress and inflammation in comparison to nonsmokers.
PR:INSTITUTE                     	University of Sharjah
PR:DEPARTMENT                    	Wound Healing and Oral Diagnostics
PR:LABORATORY                    	Sharjah Institute for Medical Research
PR:LAST_NAME                     	K.G
PR:FIRST_NAME                    	Aghila Rani
PR:ADDRESS                       	Sharjah, UAE
PR:EMAIL                         	anair@sharjah.ac.ae
PR:PHONE                         	0562206252
PR:FUNDING_SOURCE                	Al Jalila
PR:PROJECT_COMMENTS              	NA
PR:PUBLICATIONS                  	NA
PR:CONTRIBUTORS                  	NA
#STUDY
ST:STUDY_TITLE                   	Effects of Medwakh Smoking on Oxidative Stress and Inflammation Among Youth in
ST:STUDY_TITLE                   	UAE using Liquid chromatography-mass spectrometry
ST:STUDY_SUMMARY                 	Oxidative stress and inflammation are closely related, and inter-dependent
ST:STUDY_SUMMARY                 	pathophysiological processes. Oxidative stress plays a key role in the
ST:STUDY_SUMMARY                 	pathophysiology of several chronic inflammatory conditions that causes cellular
ST:STUDY_SUMMARY                 	alterations such as lipid damage, increase of cell permeability, apoptosis/cell
ST:STUDY_SUMMARY                 	death, alteration in growth factors, and signaling pathways.An imbalance between
ST:STUDY_SUMMARY                 	the production of reactive oxygen species (ROS) and their neutralization by the
ST:STUDY_SUMMARY                 	antioxidant system results in the onset of oxidative stress which subsequently
ST:STUDY_SUMMARY                 	leads to the release of chronic inflammatory mediators such as pro-inflammatory
ST:STUDY_SUMMARY                 	cytokines, which causes damages to DNA, proteins, and lipids.LC-MSMS is widely
ST:STUDY_SUMMARY                 	used for non-targeted and non-invasive metabolomics of biological samples
ST:STUDY_SUMMARY                 	including saliva in a variety of conditions such as inflammatory conditions,
ST:STUDY_SUMMARY                 	cancers, diabetes, etc. However, to the best of our knowledge, there are
ST:STUDY_SUMMARY                 	currently no metabolomics-based studies identifying salivary biomarkers
ST:STUDY_SUMMARY                 	associated with inflammation and oxidative stress utilizing HPLC-ESI-QTOF-MS.
ST:STUDY_SUMMARY                 	Therefore, in this study, we aim to discover the biochemical and physiological
ST:STUDY_SUMMARY                 	changes induced by medwak smoking and explore the metabolomics profile of medwak
ST:STUDY_SUMMARY                 	smokers with a focus on the markers of oxidative stress and inflammation in
ST:STUDY_SUMMARY                 	comparison to nonsmokers.
ST:INSTITUTE                     	Sharjah Institute for Medical Research
ST:DEPARTMENT                    	Wound Healing and Oral Diagnostics
ST:LABORATORY                    	Sharjah Institute for Medical Research
ST:LAST_NAME                     	K.G
ST:FIRST_NAME                    	Aghila Rani
ST:ADDRESS                       	Sharjah, UAE
ST:EMAIL                         	anair@sharjah.ac.ae
ST:PHONE                         	0562206252
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	60
ST:NUM_MALES                     	60
ST:STUDY_COMMENTS                	NA
ST:PUBLICATIONS                  	NA
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	17-25
SU:GENDER                        	Male
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Saliva C01-01-5551	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C01-01-5551.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C01-02-5552	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C01-02-5552.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C02-01-5553	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C02-01-5553.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C02-02-5554	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C02-02-5554.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C03-01-5555	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C03-01-5555.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C03-02-5556	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C03-02-5556.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C04-01-5557	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C04-01-5557.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C04-02-5558	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C04-02-5558.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C05-01-5559	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C05-01-5559.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C05-02-5560	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C05-02-5560.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C07-01-5561	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C07-01-5561.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C07-02-5562	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C07-02-5562.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C08-01-5563	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C08-01-5563.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C08-02-5564	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C08-02-5564.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C09-01-5565	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C09-01-5565.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C09-02-5566	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C09-02-5566.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C11-01-5567	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C11-01-5567.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C11-02-5568	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C11-02-5568.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C12-01-5569	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C12-01-5569.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C12-02-5570	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C12-02-5570.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C13-01-5571	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C13-01-5571.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C13-02-5572	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C13-02-5572.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C14-01-5573	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C14-01-5573.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C14-02-5574	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C14-02-5574.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C15-01-5575	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C15-01-5575.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C15-02-5576	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C15-02-5576.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C16-01-5577	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C16-01-5577.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C16-02-5578	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C16-02-5578.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C17-01-5579	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C17-01-5579.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C17-02-5580	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C17-02-5580.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C18-01-5582	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C18-01-5582.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C18-02-5583	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C18-02-5583.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C19-01-5584	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C19-01-5584.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C19-02-5585	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C19-02-5585.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C20-01-5586	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C20-01-5586.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C20-02-5587	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C20-02-5587.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C21-01-5588	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C21-01-5588.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C21-02-5589	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C21-02-5589.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C22-01-5590	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C22-01-5590.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C22-02-5591	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C22-02-5591.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C23-01-5592	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C23-01-5592.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C23-02-5593	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C23-02-5593.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C24-01-5594	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C24-01-5594.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C24-02-5595	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C24-02-5595.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C26-01-5596	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C26-01-5596.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C26-02-5597	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C26-02-5597.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C28-01-5598	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C28-01-5598.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C28-02-5599	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C28-02-5599.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C29-01-5600	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C29-01-5600.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C29-02-5601	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C29-02-5601.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C30-01-5602	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C30-01-5602.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C30-02-5603	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C30-02-5603.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C31-01-5613	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C31-01-5613.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C31-02-5614	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C31-02-5614.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C32-01-5615	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C32-01-5615.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C32-02-5616	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C32-02-5616.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C33-01-5617	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C33-01-5617.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C33-02-5618	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C33-02-5618.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C34-01-5619	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C34-01-5619.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva C34-02-5620	Treatment:Non-smoker	RAW_FILE_NAME=Saliva C34-02-5620.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T01-01-5623	Treatment:Smoker	RAW_FILE_NAME=Saliva T01-01-5623.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T01-02-5624	Treatment:Smoker	RAW_FILE_NAME=Saliva T01-02-5624.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T02-01-5625	Treatment:Smoker	RAW_FILE_NAME=Saliva T02-01-5625.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T02-02-5626	Treatment:Smoker	RAW_FILE_NAME=Saliva T02-02-5626.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T03-01-5627	Treatment:Smoker	RAW_FILE_NAME=Saliva T03-01-5627.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T03-02-5628	Treatment:Smoker	RAW_FILE_NAME=Saliva T03-02-5628.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T04-01-5629	Treatment:Smoker	RAW_FILE_NAME=Saliva T04-01-5629.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T04-02-5630	Treatment:Smoker	RAW_FILE_NAME=Saliva T04-02-5630.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T05-01-5631	Treatment:Smoker	RAW_FILE_NAME=Saliva T05-01-5631.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T05-02-5632	Treatment:Smoker	RAW_FILE_NAME=Saliva T05-02-5632.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T06-01-5633	Treatment:Smoker	RAW_FILE_NAME=Saliva T06-01-5633.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T06-02-5634	Treatment:Smoker	RAW_FILE_NAME=Saliva T06-02-5634.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T07-01-5635	Treatment:Smoker	RAW_FILE_NAME=Saliva T07-01-5635.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T07-02-5636	Treatment:Smoker	RAW_FILE_NAME=Saliva T07-02-5636.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T08-01-5637	Treatment:Smoker	RAW_FILE_NAME=Saliva T08-01-5637.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T08-02-5638	Treatment:Smoker	RAW_FILE_NAME=Saliva T08-02-5638.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T09-01-5639	Treatment:Smoker	RAW_FILE_NAME=Saliva T09-01-5639.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T09-02-5640	Treatment:Smoker	RAW_FILE_NAME=Saliva T09-02-5640.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T10-01-5641	Treatment:Smoker	RAW_FILE_NAME=Saliva T10-01-5641.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T10-02-5642	Treatment:Smoker	RAW_FILE_NAME=Saliva T10-02-5642.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T11-01-5643	Treatment:Smoker	RAW_FILE_NAME=Saliva T11-01-5643.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T11-02-5644	Treatment:Smoker	RAW_FILE_NAME=Saliva T11-02-5644.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T12-01-5645	Treatment:Smoker	RAW_FILE_NAME=Saliva T12-01-5645.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T12-02-5646	Treatment:Smoker	RAW_FILE_NAME=Saliva T12-02-5646.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T13-01-5647	Treatment:Smoker	RAW_FILE_NAME=Saliva T13-01-5647.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T13-02-5648	Treatment:Smoker	RAW_FILE_NAME=Saliva T13-02-5648.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T14-01-5649	Treatment:Smoker	RAW_FILE_NAME=Saliva T14-01-5649.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T14-02-5650	Treatment:Smoker	RAW_FILE_NAME=Saliva T14-02-5650.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T15-01-5651	Treatment:Smoker	RAW_FILE_NAME=Saliva T15-01-5651.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T15-02-5652	Treatment:Smoker	RAW_FILE_NAME=Saliva T15-02-5652.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T16-01-5654	Treatment:Smoker	RAW_FILE_NAME=Saliva T16-01-5654.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T16-02-5655	Treatment:Smoker	RAW_FILE_NAME=Saliva T16-02-5655.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T17-01-5656	Treatment:Smoker	RAW_FILE_NAME=Saliva T17-01-5656.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T17-02-5657	Treatment:Smoker	RAW_FILE_NAME=Saliva T17-02-5657.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T18-01-5658	Treatment:Smoker	RAW_FILE_NAME=Saliva T18-01-5658.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T18-02-5659	Treatment:Smoker	RAW_FILE_NAME=Saliva T18-02-5659.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T19-01-5660	Treatment:Smoker	RAW_FILE_NAME=Saliva T19-01-5660.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T19-02-5661	Treatment:Smoker	RAW_FILE_NAME=Saliva T19-02-5661.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T20-01-5662	Treatment:Smoker	RAW_FILE_NAME=Saliva T20-01-5662.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T20-02-5663	Treatment:Smoker	RAW_FILE_NAME=Saliva T20-02-5663.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T21-01-5664	Treatment:Smoker	RAW_FILE_NAME=Saliva T21-01-5664.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T21-02-5665	Treatment:Smoker	RAW_FILE_NAME=Saliva T21-02-5665.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T22-01-5666	Treatment:Smoker	RAW_FILE_NAME=Saliva T22-01-5666.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T22-02-5667	Treatment:Smoker	RAW_FILE_NAME=Saliva T22-02-5667.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T23-01-5668	Treatment:Smoker	RAW_FILE_NAME=Saliva T23-01-5668.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T23-02-5669	Treatment:Smoker	RAW_FILE_NAME=Saliva T23-02-5669.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T24-01-5670	Treatment:Smoker	RAW_FILE_NAME=Saliva T24-01-5670.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T24-02-5671	Treatment:Smoker	RAW_FILE_NAME=Saliva T24-02-5671.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T25-01-5672	Treatment:Smoker	RAW_FILE_NAME=Saliva T25-01-5672.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T25-02-5673	Treatment:Smoker	RAW_FILE_NAME=Saliva T25-02-5673.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T26-01-5674	Treatment:Smoker	RAW_FILE_NAME=Saliva T26-01-5674.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T26-02-5675	Treatment:Smoker	RAW_FILE_NAME=Saliva T26-02-5675.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T27-01-5676	Treatment:Smoker	RAW_FILE_NAME=Saliva T27-01-5676.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T27-02-5677	Treatment:Smoker	RAW_FILE_NAME=Saliva T27-02-5677.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T28-01-5678	Treatment:Smoker	RAW_FILE_NAME=Saliva T28-01-5678.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T28-02-5679	Treatment:Smoker	RAW_FILE_NAME=Saliva T28-02-5679.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T29-01-5680	Treatment:Smoker	RAW_FILE_NAME=Saliva T29-01-5680.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T29-02-5681	Treatment:Smoker	RAW_FILE_NAME=Saliva T29-02-5681.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T30-01-5682	Treatment:Smoker	RAW_FILE_NAME=Saliva T30-01-5682.d
SUBJECT_SAMPLE_FACTORS           	-	Saliva T30-02-5683	Treatment:Smoker	RAW_FILE_NAME=Saliva T30-02-5683.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Saliva samples were collected from 30 non smokers and 30 smokers. Participants
CO:COLLECTION_SUMMARY            	were instructed to observe a two-hour fast without eating, smoking or drinking
CO:COLLECTION_SUMMARY            	followed by a thorough rinsing of the mouth to presvent any sample
CO:COLLECTION_SUMMARY            	contamination. Subjects were instructed to allow saliva to pool in the bottom of
CO:COLLECTION_SUMMARY            	the mouth and drain it into sterile collection tubes. The samples were
CO:COLLECTION_SUMMARY            	transferred to the lab in ice containers and centrifuged at 2500 rpm for 5
CO:COLLECTION_SUMMARY            	minutes at 4°C to remove cell debris, and the supernatants stored at 80°C
CO:COLLECTION_SUMMARY            	until analysis.
CO:SAMPLE_TYPE                   	Saliva
#TREATMENT
TR:TREATMENT_SUMMARY             	Saliva samples were collected from non smokers and smokers. Participants were
TR:TREATMENT_SUMMARY             	instructed to observe a two-hour fast without eating, smoking or drinking
TR:TREATMENT_SUMMARY             	followed by a thorough rinsing of the mouth to presvent any sample
TR:TREATMENT_SUMMARY             	contamination. Subjects were instructed to allow saliva to pool in the bottom of
TR:TREATMENT_SUMMARY             	the mouth and drain it into sterile collection tubes. The samples were
TR:TREATMENT_SUMMARY             	transferred to the lab in ice containers and centrifuged at 2500 rpm for 5
TR:TREATMENT_SUMMARY             	minutes at 4°C to remove cell debris, and the supernatants stored at 80°C
TR:TREATMENT_SUMMARY             	until analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Protein was precipitated out via chloroform methanol precipitation and the
SP:SAMPLEPREP_SUMMARY            	metabolite containing supernatants taken forward for analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	uHPLC C18 Reversed phase
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18
CH:FLOW_GRADIENT                 	1%B to 99%B in 15 min
CH:FLOW_RATE                     	250 uL/min
CH:COLUMN_TEMPERATURE            	35
CH:SOLVENT_A                     	Water (0.1% Formic Acid)
CH:SOLVENT_B                     	ACN (0.1% Formic Acid)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	new
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	MS2 data were acquired in data-dependent acquisition using a fixed cycle time of
MS:MS_COMMENTS                   	3s and using a scan range of 20 - 1,300 Metaboscape 4.0 was used for feature
MS:MS_COMMENTS                   	detection, retention time alignment, deisotoping and metabolite identification.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	Saliva C01-01-5551	Saliva C01-02-5552	Saliva C02-01-5553	Saliva C02-02-5554	Saliva C03-01-5555	Saliva C03-02-5556	Saliva C04-01-5557	Saliva C04-02-5558	Saliva C05-01-5559	Saliva C05-02-5560	Saliva C07-01-5561	Saliva C07-02-5562	Saliva C08-01-5563	Saliva C08-02-5564	Saliva C09-01-5565	Saliva C09-02-5566	Saliva C11-01-5567	Saliva C11-02-5568	Saliva C12-01-5569	Saliva C12-02-5570	Saliva C13-01-5571	Saliva C13-02-5572	Saliva C14-01-5573	Saliva C14-02-5574	Saliva C15-01-5575	Saliva C15-02-5576	Saliva C16-01-5577	Saliva C16-02-5578	Saliva C17-01-5579	Saliva C17-02-5580	Saliva C18-01-5582	Saliva C18-02-5583	Saliva C19-01-5584	Saliva C19-02-5585	Saliva C20-01-5586	Saliva C20-02-5587	Saliva C21-01-5588	Saliva C21-02-5589	Saliva C22-01-5590	Saliva C22-02-5591	Saliva C23-01-5592	Saliva C23-02-5593	Saliva C24-01-5594	Saliva C24-02-5595	Saliva C26-01-5596	Saliva C26-02-5597	Saliva C28-01-5598	Saliva C28-02-5599	Saliva C29-01-5600	Saliva C29-02-5601	Saliva C30-01-5602	Saliva C30-02-5603	Saliva C31-01-5613	Saliva C31-02-5614	Saliva C32-01-5615	Saliva C32-02-5616	Saliva C33-01-5617	Saliva C33-02-5618	Saliva C34-01-5619	Saliva C34-02-5620	Saliva T01-01-5623	Saliva T01-02-5624	Saliva T02-01-5625	Saliva T02-02-5626	Saliva T03-01-5627	Saliva T03-02-5628	Saliva T04-01-5629	Saliva T04-02-5630	Saliva T05-01-5631	Saliva T05-02-5632	Saliva T06-01-5633	Saliva T06-02-5634	Saliva T07-01-5635	Saliva T07-02-5636	Saliva T08-01-5637	Saliva T08-02-5638	Saliva T09-01-5639	Saliva T09-02-5640	Saliva T10-01-5641	Saliva T10-02-5642	Saliva T11-01-5643	Saliva T11-02-5644	Saliva T12-01-5645	Saliva T12-02-5646	Saliva T13-01-5647	Saliva T13-02-5648	Saliva T14-01-5649	Saliva T14-02-5650	Saliva T15-01-5651	Saliva T15-02-5652	Saliva T16-01-5654	Saliva T16-02-5655	Saliva T17-01-5656	Saliva T17-02-5657	Saliva T18-01-5658	Saliva T18-02-5659	Saliva T19-01-5660	Saliva T19-02-5661	Saliva T20-01-5662	Saliva T20-02-5663	Saliva T21-01-5664	Saliva T21-02-5665	Saliva T22-01-5666	Saliva T22-02-5667	Saliva T23-01-5668	Saliva T23-02-5669	Saliva T24-01-5670	Saliva T24-02-5671	Saliva T25-01-5672	Saliva T25-02-5673	Saliva T26-01-5674	Saliva T26-02-5675	Saliva T27-01-5676	Saliva T27-02-5677	Saliva T28-01-5678	Saliva T28-02-5679	Saliva T29-01-5680	Saliva T29-02-5681	Saliva T30-01-5682	Saliva T30-02-5683
Factors	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Non-smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker	Treatment:Smoker
1,3-Dimethyluracil	4588	5906	0	4362	2114	2016	0	13568	3046	2536	5950	5700	5174	5008	24106	25660	2808	2478	3866	5220	12962	12700	2826	2828	2028	1940	7434	7574	5290	6222	32680	29264	10300	9358	2042	2576	2510	2178	6884	6856	5078	4478	4182	3984	1234	1110	2682	3026	2990	3250	1354	2746	5280	4838	2336	0	8312	0	1868	2140	1544	2024	1800	2212	6000	6744	9070	8970	8710	7586	33994	34318	13006	15362	1220	1488	18332	18570	4642	4278	13416	12632	11076	11508	18864	19860	15658	16292	24414	0	5790	5628	7278	8718	4954	6162	12062	13108	16210	16220	12890	13886	6558	7656	0	5832	11790	11174	6000	6234	8086	7968	11110	0	7420	0	212	2784	5382	5222
2,2-Dimethylsuccinic acid	0	0	0	0	0	0	0	0	0	220	2384	2280	0	0	0	0	0	308	0	258	326	182	0	0	2220	2540	2260	2206	336	0	422	200	332	0	254	280	0	0	410	0	0	230	0	172	0	274	0	0	1908	2416	2386	2212	1712	2520	0	202	0	0	2364	2426	312	358	2286	1970	0	266	0	186	1670	1648	0	252	186	328	1852	1900	0	340	230	0	1668	1692	1782	2070	0	0	154	320	0	0	0	318	0	340	0	292	1504	1498	1940	1806	1494	1676	0	222	0	172	0	0	2366	2332	1910	1946	294	290	434	204	1648	1796	2102	2000
2-Pyrrolidinone	1338	1534	588	1250	1162	1366	648	2868	1092	1238	1720	1758	1594	1634	1458	1552	560	1600	0	860	1686	126	1824	1878	1220	868	1116	1590	2716	1208	612	654	1226	1368	668	1536	1618	1450	1226	1060	2520	2530	1216	1106	888	446	940	1194	1074	1670	1064	1000	1228	748	1346	960	970	812	1772	1954	2644	2812	1962	2406	1430	306	2032	2276	2380	2018	860	912	7196	7070	1316	1672	1818	1682	1044	992	5656	4854	2986	3588	3396	3166	1784	1748	1330	1068	3534	3824	2978	3550	1144	1162	1342	1112	1904	1522	1914	1488	2240	3048	2118	1940	2158	1976	1524	1998	1604	1588	1760	2068	1756	1958	798	826	1734	1430
3-Cresotinic acid	6380	5874	5892	6150	6482	8742	13074	11900	6172	5062	5564	6168	8572	9854	13676	11804	8172	7876	10990	11698	9628	8152	8762	6782	5434	6006	6088	7822	10502	10936	10182	10992	7840	7882	8638	7746	8330	8324	6160	6268	6088	6290	8968	10280	7222	6742	8730	7212	6260	6822	12226	12144	11168	9732	12954	11038	7540	7334	10032	8298	7138	6694	10764	8838	9576	8812	9800	8702	8008	9142	7272	8084	7314	7280	10038	9608	9124	8976	9060	12332	5916	6690	9618	9376	6818	6324	9368	11262	15090	11750	9938	8750	4940	5626	8680	8310	8648	7004	6454	8314	9256	10210	11296	12704	7454	6528	10294	8364	8120	8394	7608	8456	9838	10814	8710	9152	6358	6782	5774	7804
3-Hexenedioic acid	0	2184	1122	952	934	0	542	3008	1576	1400	3364	3058	1846	3544	1040	950	1212	1358	1542	440	1338	1318	1412	1968	426	612	894	0	2370	1810	0	552	1470	1524	2068	2164	2570	3034	2324	2280	1924	2650	1486	1158	732	628	1330	1238	1290	1636	1144	1398	306	0	1162	0	0	412	1054	1414	1110	0	1454	1510	850	1064	1154	1304	3504	2416	576	620	2294	3062	1482	2106	948	970	1582	2904	3164	2966	1970	2048	1572	1278	1824	1510	2146	2508	0	1466	12818	11178	1924	1752	2082	2334	2270	2704	2510	2386	2422	2214	1766	2634	2502	2376	1868	2270	1720	2224	2256	2810	2332	2334	836	1202	2194	2436
3-Hydroxymethylglutaric acid	740	0	1000	1160	1374	1174	674	406	432	0	1212	1334	11724	11794	1638	2032	2484	1976	406	426	482	500	3092	2310	960	1260	1118	1332	3152	2744	510	466	1516	1174	882	786	454	754	1516	0	1326	1132	1540	1692	670	634	1178	1246	1456	1412	1582	0	1180	1206	1176	0	1638	1418	568	760	704	604	674	770	430	510	898	1446	8896	8092	310	236	1562	1698	0	708	1728	2332	9308	8560	1382	1370	362	0	1068	884	1352	1156	2642	2872	1282	1460	0	0	1668	1364	1652	1742	1662	1480	1320	1454	0	1034	1496	1144	1448	1384	1126	1290	1328	1356	1104	1136	1182	1064	778	0	1436	1290
5-Methoxytryptophol	1478	1658	1390	2050	206	1030	2084	1892	2452	1962	0	2678	4436	4232	1420	1578	840	716	1594	2074	1614	0	1900	1646	2314	1626	1916	1806	5996	5820	1432	1532	1978	1298	1918	1346	1452	1294	1504	1484	3178	3152	1674	1626	1320	1634	1478	1624	2552	3170	1666	1570	1228	1258	1844	1816	2760	2608	1200	1576	2574	3026	1942	1910	2000	1658	3076	2376	2426	1948	1720	1730	3814	3444	1464	1742	1834	2238	1688	1446	1990	1912	5170	5072	3290	3144	1294	1662	1798	2028	1058	968	2298	2164	1352	1550	2660	2210	2178	1876	1032	938	1474	1580	2866	2970	1916	1832	916	1448	1410	1790	2080	1748	1540	1774	0	0	2794	2478
5-Methylcytidine	688	680	312	926	1022	406	506	656	778	682	536	0	1614	1022	1860	1600	1390	1132	854	1340	1434	1366	0	1342	898	1404	880	722	1256	1514	1798	0	0	1288	1682	1672	1314	1034	928	1290	1124	810	886	1174	1188	0	1098	272	880	766	1102	912	1298	1100	0	886	1354	1078	810	854	952	640	734	602	0	0	0	0	1692	1380	0	814	898	766	1586	1228	0	0	832	1334	724	898	1298	0	1128	1318	0	0	856	952	1446	1872	0	0	886	1094	922	864	1172	1208	1254	936	1580	1324	1174	1240	1118	1142	1206	1230	1194	1126	1018	1188	1152	1160	1884	2198	0	1412
6-Methyladenine	1388	1714	1054	1338	2328	2330	1774	2008	2038	2734	2196	2002	0	4188	1506	1258	1554	1182	3830	2940	3296	3128	1014	1354	562	576	1874	1832	3702	3788	1902	1736	2110	2334	850	976	2660	2406	2828	0	3246	3406	1670	1040	778	762	1282	1910	1664	1836	1604	2224	1674	1672	1474	1994	1920	2340	1980	2392	908	1176	1668	1892	2560	1900	2638	0	4314	3582	1682	1350	4124	4930	4198	5370	2824	2800	0	0	4364	5124	3412	3632	0	2980	0	5228	0	0	3308	2518	1846	2246	0	0	2068	1660	0	2640	0	0	0	1844	0	266	2692	1518	0	0	2550	2376	2438	0	1554	0	418	0	2642	0
Acetic acid	1588	1034	1436	1402	1022	842	3314	2648	2038	1602	1334	1148	1498	2156	1758	1466	1040	812	1602	1016	2108	2238	1166	458	774	570	2464	2114	2304	1288	876	798	2644	2878	872	858	886	1360	2228	1972	1140	1222	1764	1390	998	482	1680	1910	2326	1704	2546	1638	2668	2546	2604	2116	2470	2466	2558	2170	672	1082	888	1348	1554	826	2522	2102	1062	1510	3252	4132	2898	2394	1620	1400	1474	2272	394	504	1464	1928	5516	4110	2702	4494	2384	3188	750	600	490	678	3730	3618	1736	1760	1426	2062	1942	3302	2136	1902	1734	1348	1580	1410	2016	1534	1996	1694	1994	1610	1630	2136	1948	1268	966	1252	748	888
Acrylamide	1578	2684	4230	4306	802	514	2992	2778	4094	3766	1822	1614	1320	1192	2770	2928	516	642	890	746	2970	1896	716	544	546	406	5264	4776	1438	1554	3540	3808	7506	8586	970	1194	1642	1094	4692	5110	2080	2042	2434	2164	808	750	3200	3150	3282	2724	3046	2712	2898	2972	2410	2170	3076	2968	2566	2260	1602	1786	2332	1934	2546	1888	2546	2270	2786	2348	4984	4566	3646	4932	888	1052	2390	1954	1118	1378	5482	3412	3532	3248	3682	3890	6640	7636	2478	2884	2824	2338	2020	1962	3218	3480	1656	1378	2026	1526	1178	1286	1262	1318	1946	1804	1522	906	1604	1552	2166	1608	2074	2124	1390	1380	1396	1742	2574	3238
Adenine	7356	10664	5524	7486	7152	7850	0	9612	16196	15874	17274	15806	0	17702	18112	0	9330	10116	15180	16802	13660	14806	10302	10250	10076	11504	13986	19604	17598	15174	12350	12062	2624	2656	3362	2562	15170	13016	11656	11508	8432	546	7382	8066	2838	2698	7558	7576	10214	10360	6574	7924	5760	5406	6470	7988	10774	13416	4364	4704	7620	7832	13572	11314	1186	1194	14968	15352	11418	11602	3302	4224	12744	10294	8062	8060	13190	12382	4812	5556	8884	7858	55220	55740	3756	4120	4042	7006	15166	904	33954	33946	35700	37318	15476	15990	9496	9172	11922	10778	8838	8196	6830	5736	12148	12592	16220	17598	8584	9426	13976	13878	15448	12698	8642	9194	6060	6008	21822	21808
Alpha-hydroxyhippuric acid	0	826	0	266	0	190	0	0	902	1076	0	0	114	550	538	0	0	0	714	742	376	578	0	0	0	0	514	616	0	0	1222	1446	728	0	0	0	0	0	1362	1580	580	800	1300	1436	0	140	656	898	780	344	246	1178	1138	1276	474	0	2598	2126	674	0	694	720	794	624	546	674	846	962	482	410	332	0	922	916	646	470	1164	1274	208	0	760	930	400	550	980	1186	1716	1788	584	576	0	0	874	586	830	912	2496	2824	3084	2692	3348	3100	2178	2526	1498	1820	2334	2520	2036	1802	1474	1564	2462	2098	1758	2242	12224	11852	740	790
Anserine	1078	1234	1098	900	1052	1124	2368	1494	1366	1810	1520	1712	2400	2302	2130	2312	818	1188	1964	1942	1468	1948	1788	1988	1286	1278	1484	1916	1576	1244	1884	1410	1514	1488	1864	1948	1248	1224	1714	1948	1608	1648	2030	2014	2654	2274	1820	2268	2358	2582	1948	2056	1532	2012	1744	1952	1802	1922	1850	1938	1244	1462	1554	908	1922	2218	924	1096	2120	2136	1876	1872	2048	2000	2036	1880	3406	3200	1638	1748	1842	1692	1056	832	876	816	1990	1780	2178	2230	2378	2616	1738	1630	1830	1756	2170	2024	2130	0	2050	2322	1722	2384	1378	1794	2570	2964	2368	1868	2726	2670	1874	2758	2120	3580	2890	2702	3120	2372
Aspartame	0	0	482	324	0	0	1116	1260	654	686	5112	5310	5094	5526	614	498	0	344	454	0	908	854	554	728	692	752	1290	1436	3182	3278	2456	2848	946	1064	0	0	704	774	934	716	546	428	474	438	0	0	616	816	0	436	632	720	706	0	638	494	312	400	378	386	816	636	986	930	668	672	10464	10520	1654	1214	892	1292	1304	1390	4162	3378	1034	1402	1094	1546	1596	1536	37994	42478	28944	22870	3984	4404	1092	1188	916	870	2188	2482	426	886	328	514	356	564	406	326	328	0	246	0	308	386	0	202	226	300	522	356	0	0	4610	4340	1250	956
Asymmetric dimethylarginine	742	880	658	668	680	658	944	1136	2018	2098	1486	1452	1974	1562	1022	1480	546	618	698	754	1226	1076	452	802	634	444	1014	946	1462	1390	1558	1502	1768	1774	300	276	1142	918	1134	1162	1048	1098	506	706	188	0	980	482	718	544	766	778	590	542	722	796	536	628	562	544	642	924	496	524	808	918	916	1094	1244	1160	934	1408	1162	2322	698	756	1100	1262	758	726	1336	988	842	812	1920	1782	1642	1882	1166	1346	1986	1292	1954	1784	694	1166	784	768	1030	1010	1164	1122	678	754	470	546	804	618	636	720	672	864	1150	844	588	844	1716	1482	852	1002
Benzaldehyde	2182	2434	1766	1526	1854	1500	6932	8148	5150	4648	804	644	1538	1704	5744	5058	1484	2002	1336	1736	3098	3126	1460	1516	494	740	1578	1536	1658	1502	5822	6110	12362	11488	2816	2058	1342	1868	4898	4152	1660	1802	2708	2374	832	720	2588	3100	3070	2958	3460	2852	4114	3770	2498	2580	3900	4082	2526	2760	1408	1102	1652	1276	2602	2590	1532	1364	2922	3014	13986	13638	3508	3586	1158	1054	2670	2606	1890	2174	3590	3528	1652	1790	2112	2162	2746	2858	3642	3376	2182	1688	4390	4246	994	1048	1164	1198	1472	1358	1454	1148	1034	1018	1026	922	944	1112	1020	868	1176	904	1742	1316	816	1118	2388	1814	1476	1624
Benzocaine	24970	25974	33678	36348	40950	46072	70158	71502	88746	91910	65888	61988	72080	68226	77770	78408	34622	36450	31920	32338	59434	54718	38446	34064	49294	44326	77524	83638	131086	132538	151234	143258	135782	133034	23512	22708	102238	104654	96536	100370	30260	28752	52076	48914	22716	20542	48250	37884	53344	52324	53976	54184	44304	41946	38638	37562	47754	49058	27680	28694	33962	35026	47324	47842	162990	160358	295314	297150	63770	62400	66622	64108	67222	71330	141030	144300	67812	67672	40716	43258	80436	74030	380980	377406	557844	522124	152822	145000	118718	125086	69828	69670	50346	47168	116820	114342	63354	70188	87920	78014	62270	62398	67302	60536	76138	70700	59208	74278	70646	74854	71024	66616	70128	71792	51278	51958	337788	342250	84956	89016
Benzoic acid	0	1834	332	560	0	0	372	244	200	354	0	0	14386	13738	17234	14052	12058	12098	8810	8434	23418	22544	11104	10866	3974	5648	20288	18554	20356	17544	26048	20980	24534	25584	7744	7804	20208	22378	26260	28196	12156	11898	1898	7626	4502	5146	9258	12448	15716	15834	1440	11854	0	110	1168	538	1198	622	5038	7216	8006	308	1270	0	0	26638	290	12254	5160	0	0	350	644	632	452	0	0	366	1794	2846	45108	0	3818	372	47614	0	292	332	1636	7216	390	216	1576	384	640	596	2230	0	7256	678	2068	2554	888	714	790	0	0	4632	558	0	0	0	970	814	0	2328	15596	1760	0	218
Biocytin	844	980	2416	2722	2820	2290	1106	874	2276	1776	1284	1012	4810	4352	0	478	3072	2142	1882	0	0	3672	3178	0	1334	2846	0	3614	4216	0	0	0	0	2122	0	3520	1374	1152	0	0	0	2588	1182	1242	2146	0	2946	1992	1782	2206	2290	3142	2288	1658	3536	3120	1180	1198	3500	3626	0	1434	1860	1816	1204	0	1060	832	1458	1110	1016	886	1910	1798	1200	0	480	0	918	818	0	1878	728	756	0	1464	2600	2046	834	1082	0	0	918	816	0	1454	736	740	1034	944	1044	1042	1590	1728	2068	1900	1282	1536	2570	2336	1996	2268	1424	1172	1938	2220	802	0	0	0
Caffeine	231946	241388	150014	144616	78064	78130	335708	331728	65484	62054	58348	55784	276922	275008	197256	193946	43238	43182	34154	35552	1024	908	38826	44476	49088	49622	153302	154492	291132	290798	10242	9450	170126	172124	159598	148796	58394	57470	139924	143750	5590	4962	258048	261630	182162	186082	326972	327574	322082	325480	301994	319660	330124	337340	414466	414022	331546	338730	485616	502450	181258	202892	229142	218236	322526	318500	75658	73722	3834	3534	235892	240098	438378	458840	220720	228890	153912	170240	1938	2094	446546	442398	35374	32186	32066	30944	7104	6782	116204	120118	11892	11766	784382	788478	74626	74696	114694	117708	161544	148130	56578	54538	51684	50104	46788	48636	58124	55170	55520	52614	53634	57812	56484	56400	53908	55628	48126	46226	8838	10152
Carnosine	1128	1186	1228	868	922	674	1470	1336	928	1024	978	1006	524	978	1144	1260	0	950	0	2806	2602	0	0	0	1134	1058	1902	2412	1076	0	5050	3890	3330	2432	0	1520	860	728	1678	2812	4764	3768	1222	1382	916	0	2574	1386	1336	0	0	0	1426	1548	1642	0	1334	1368	1232	1162	536	998	1402	1190	2808	2760	1724	1866	1444	1358	1798	1848	2176	2002	1168	860	2892	3002	992	1072	1994	2258	0	0	2294	2916	5300	5244	1020	868	1774	1328	1402	1216	964	936	882	1166	884	1054	1030	1304	332	696	1100	1102	1086	1112	1142	1048	1172	1098	942	926	0	892	2646	3486	1850	1958
Chlorpheniramine	1236	1454	1470	1324	2064	3018	1174	1368	1034	1316	788	756	3422	2732	3530	3478	2696	2276	2468	2476	3608	3230	2720	2766	2508	0	2382	1166	3454	3668	1684	1618	4192	3076	3940	2856	2426	1214	1400	3294	2554	2072	1780	1732	2634	2264	0	2256	1744	2100	2548	2442	2488	2728	2816	2070	2858	2816	2332	2124	2222	1324	1394	1266	770	1162	1130	992	1654	1618	1280	1332	1562	1584	1104	1200	606	532	1562	2420	1602	1670	1812	0	2800	0	0	0	2038	2156	0	0	688	686	2208	2754	2076	1838	2172	2488	2422	2200	3160	2952	2604	2844	2676	2408	2704	2910	2838	2706	2756	2786	2844	2396	1172	1126	736	654
Cinnamaldehyde	1088	1464	870	948	0	328	1384	992	2654	2012	2274	1742	1526	2224	1200	1428	294	0	724	722	1488	1850	0	442	518	474	1204	1502	674	0	1276	1352	5574	5040	1052	814	1464	1288	2546	2744	716	910	1124	1570	374	556	1704	2314	1494	1650	2002	1504	1456	2334	1558	1532	1898	1630	1408	2098	886	1232	1360	1288	4464	5308	1456	1382	996	980	1530	1606	1414	1272	1464	1258	0	0	484	0	1222	1184	2202	1816	1982	1610	1206	1450	522	0	0	0	0	0	0	0	0	0	0	0	0	238	0	0	0	0	0	0	0	150	0	144	0	0	0	0	820	550	0	0
Cinnamic acid	2404	2476	3872	3530	4134	4294	6526	5696	7788	8530	5918	6390	7742	5828	7306	6266	3578	3428	3022	3362	5302	5514	3184	3144	4784	4876	6392	7708	11944	12390	14574	14856	11540	12234	2170	2310	9082	9792	9250	9160	2416	2738	5838	5036	2214	2066	4350	4088	4952	5386	4484	4950	4194	3882	3938	3696	5364	4444	3030	2992	3226	2728	4512	4912	14906	16538	28212	27806	5640	6286	6304	5836	5918	5892	13064	12594	6460	6266	4628	4220	7186	6734	34540	36440	52030	49374	13444	14260	11502	12850	6050	5894	4560	4544	11204	10950	5932	6204	7726	7830	6046	6652	5994	6880	7556	6580	5538	6322	6838	6828	5992	6126	7180	6754	5986	5412	30308	31288	7338	7276
Citric acid	2098	3784	0	1702	3586	3906	648	2832	966	1440	2376	3116	4506	6624	3266	2966	5914	6698	3764	378	0	1190	5494	0	5572	0	2880	3218	6740	988	0	182	164	916	512	1304	4600	5450	1658	0	0	3748	4290	3958	0	1192	1394	5918	6106	4856	3866	0	2788	1548	9712	1716	3612	788	22816	27938	392	5128	5222	5646	1208	198	864	1090	6264	2448	446	248	1828	1068	878	1400	1998	996	7098	6462	0	2456	1936	1656	0	562	294	418	2992	2614	2368	2262	12474	4158	1984	898	6996	5816	5926	2290	6034	5758	9548	8182	3356	3868	6258	7778	6792	4632	4452	3538	4140	1990	5834	8042	0	1990	2624	2412
Creatine	10970	12348	12448	14790	8526	7708	12890	16574	12936	15280	16514	15170	35600	32106	11136	12632	10114	10798	18746	19850	18100	19782	13276	11764	5026	7258	14662	12368	27658	23544	10542	9920	23188	23504	6920	8876	33418	33120	19056	17302	18686	18012	9724	10120	4232	3724	10728	9112	12104	10874	13612	12296	9356	8770	11092	10644	11162	11100	7904	8194	11898	11512	9064	8200	10950	12410	11356	14116	21230	19742	6704	7294	25294	40602	13338	15254	12952	13840	12854	13622	29252	26102	11092	11886	22472	19492	22500	21958	20198	22464	19836	19390	33642	30456	19990	21858	11578	13550	14960	15202	17370	18482	12776	12904	11748	10884	16926	13810	11798	12408	16570	15736	18726	17260	12854	21066	10786	11426	14544	16780
Creatinine	1184	1514	1478	2000	1138	758	2444	2986	2454	2022	1490	1466	4644	4578	3486	3154	1734	2120	4892	4162	1960	1462	1746	1794	1674	1978	2878	2118	3396	2816	3176	2714	5286	6182	1292	1314	2638	2460	6468	7314	5762	6062	2614	2232	1336	1240	3446	3000	3874	3410	3496	3764	5788	4800	4294	4460	3566	3380	5056	4678	4414	4346	1702	2226	1020	1058	3840	4414	2422	2530	4848	4684	3932	5138	1654	1650	5048	4434	1570	2164	4174	4432	3530	4110	6874	6124	10560	10462	3534	3362	4354	3212	16956	15282	1902	2274	2676	2442	3990	4178	2894	2480	2282	2222	2054	1734	3156	2816	2310	2452	2794	3326	4174	3566	2058	2714	4456	5138	1862	2448
Cysteamine	724	800	1780	1458	0	480	3498	1372	1564	2000	2662	1726	1092	1966	618	382	326	474	434	246	970	830	394	166	754	248	9100	8646	2756	446	986	1084	816	2106	0	358	1270	1284	1064	590	400	402	518	924	410	290	1012	2618	1956	1384	3162	2224	3154	3460	2472	3206	2428	2306	2818	1962	0	548	1360	780	2024	612	3808	2612	2418	4714	642	726	6306	5154	1900	2094	6242	8002	762	1472	952	5118	2798	2594	1530	8128	4644	6876	1378	994	2544	3022	7190	7222	2660	2184	1314	1296	1362	1746	806	1226	806	756	1020	998	2072	1448	948	992	1424	1692	1288	1044	838	920	974	1690	2504	2468
Cytidine	1192	1556	0	0	782	610	0	3228	462	692	1840	2082	0	870	1936	1954	1212	1692	430	586	790	1260	972	168	512	670	308	804	2376	1962	424	686	5148	5118	928	1076	1710	2182	1216	1098	1528	1352	2486	2362	1692	1416	2686	3036	3912	3712	2522	3274	2982	3456	3640	4678	3388	3282	2152	2618	3532	2658	4580	5414	1256	1504	5330	5282	7736	7776	1992	1956	2314	2324	736	602	822	714	4696	4878	2144	2290	5350	4212	1232	1368	3114	3442	2422	0	798	1180	11492	13072	3632	3180	2762	3096	4346	3614	4896	5654	3258	2994	3476	3788	4814	0	4042	3386	5304	4386	5576	4862	4770	3828	3014	3314	1318	1488
Cytosine	0	2244	0	0	0	1064	126	5868	826	940	2738	2810	3214	1594	3642	4650	2018	2436	464	322	1456	1146	1224	1632	1302	1560	682	1178	3742	3642	962	1114	6682	8246	1570	1272	3216	3356	1918	1570	1014	1186	3618	3576	3486	2588	3538	4500	4996	5508	4854	4744	3172	4004	5940	8776	3812	3350	6014	5542	4068	3962	9150	8148	1504	1500	8790	8552	15800	15588	3838	4000	4394	4830	638	872	732	1088	7224	7296	4070	3294	7330	7950	2968	2334	4632	4858	3434	0	1354	1224	25352	22308	6120	6262	3276	3560	3716	4676	4564	4456	3034	3536	4788	4742	7480	6790	4894	4966	6190	6616	6588	6582	5766	5982	558	674	1644	1164
D-Alanine	1352	1066	1416	1556	898	994	1214	1778	1844	1590	1944	1748	4012	4234	1150	1290	1080	1228	2186	1644	2770	2100	1210	952	502	1132	1952	2214	3132	2212	1406	1112	3238	3222	920	748	3836	3766	3414	2938	2150	2178	1522	1324	618	458	0	1442	1464	1846	1870	2060	1140	1326	1736	1554	1534	1874	1078	1326	1120	1006	970	996	1104	1312	2670	2960	2852	2574	1122	1038	3254	6652	1790	1790	1370	1870	1272	1214	4052	4090	2866	2324	5782	5448	3472	3362	1920	1978	2130	1830	9080	9460	2444	2182	1870	1508	2394	2080	2286	2266	1228	1572	1476	1718	2408	1742	1740	1532	2066	1646	2788	1742	1292	2036	2654	2974	1826	1578
D-Arabitol	5992	5858	9816	10354	7364	7148	8916	6860	10150	11502	4022	4444	6896	6418	9732	9280	6038	6726	23204	19728	6158	6038	5710	7072	1054	1552	70570	64366	6336	5948	4418	3256	4244	4932	2188	2214	3588	4076	5240	3950	5746	5794	3326	2790	1814	1994	2362	2790	4420	4930	2900	2700	3736	3176	2972	3790	5832	5532	3026	3538	9222	9608	8058	8134	4400	4052	10174	9164	6978	7788	4426	4426	13552	15096	11784	11872	2598	2074	5486	5414	10750	12066	10154	10366	10794	12044	10124	9530	13230	13224	8336	8586	4248	4356	7750	8224	4922	5788	5556	6510	7154	7736	6120	5450	5224	5904	6578	6326	5836	5148	6310	6340	8638	9406	6022	6496	3442	3804	6192	6916
D-Glucurono-6,3-lactone	286	1518	0	1550	1248	1126	926	1116	1184	860	1344	1072	2098	2324	3638	2696	1556	1392	1014	822	1484	1762	1640	1282	622	758	1554	1930	2566	1804	1020	1262	1026	680	1320	854	1226	1242	948	1052	1048	1062	1270	1160	532	540	890	706	664	786	684	672	842	412	548	662	800	214	404	450	614	502	554	544	264	194	740	702	1470	1082	342	200	810	584	540	662	1348	1562	1954	1898	570	682	418	434	612	560	712	748	1486	1420	0	0	0	0	980	902	998	920	908	768	902	690	782	1014	744	688	782	582	818	922	776	936	762	778	852	1000	0	0	900	0
Deoxyguanosine	690	560	728	1106	864	970	1476	2184	656	588	638	466	958	1360	1744	2066	916	1060	1142	690	2290	2024	1298	1030	858	1510	966	616	1142	1078	2850	1918	1786	1378	1460	1592	1048	664	532	1100	1470	1398	996	912	1198	510	1500	884	990	1182	932	1096	910	850	2408	1516	654	940	954	638	1322	1096	3146	2814	516	392	3826	3506	3116	3300	1202	820	1280	1176	446	0	2098	3002	1232	1556	1088	958	2402	2598	1252	1222	1176	1732	7692	6524	5070	4824	14164	14898	1116	1108	948	1004	688	660	840	1170	828	914	1124	1122	838	1136	1128	846	1054	786	884	826	724	866	512	736	4504	4498
DL-2-aminooctanoic acid	1752	1372	1814	2474	1026	1128	2584	3602	2766	3742	5022	3704	0	7272	1166	990	2010	1828	1612	1900	1754	1676	1790	2240	410	626	1826	2358	3490	4574	2380	2498	2014	1750	1124	1644	2458	2966	1060	1116	1768	1782	830	754	514	376	934	850	720	838	876	830	1190	950	902	1194	1008	1152	1114	1252	1604	1446	2292	1866	924	1146	1640	2150	2544	2472	2208	2234	6252	6826	1598	1354	916	1120	1384	1238	4970	5892	1900	2228	2278	2078	3092	3536	3680	0	2624	2782	61010	57502	0	1450	1380	1080	1678	1548	1494	1464	990	1636	832	950	1836	1890	1018	450	1370	1168	1500	0	1186	0	282	240	2460	3060
Gallic acid	2096	2476	1014	1406	762	840	1330	1394	2566	3252	1700	2056	450	560	1562	1430	856	1156	930	816	1796	1820	788	974	670	956	2306	1622	896	844	4160	4260	1768	1784	1482	1414	1612	1528	1928	1968	916	1138	2722	2974	1126	916	2530	2442	1376	1534	1972	1706	0	1792	1324	1308	1620	1552	556	568	820	856	698	888	2518	2678	1134	1158	1346	1294	558	702	596	654	1284	1650	1420	1380	2064	1974	466	644	470	0	442	488	1090	0	264	540	244	416	0	122	998	1124	1496	1096	1094	1314	826	848	854	994	1264	1064	808	730	1106	1182	1052	1068	798	564	984	1058	656	640	762	632
Glucosamine 6-phosphate	1966	2002	2382	2780	674	692	4078	4266	3020	3816	4460	4642	764	766	396	278	490	718	1690	1532	4786	4796	594	412	752	936	8958	7192	2964	2326	2362	2426	12588	12822	1620	1490	3166	3076	12170	11358	6448	7138	9072	9280	2882	2468	8340	8642	10590	12216	7978	8134	10614	10128	7774	8228	12830	12106	10448	9774	1238	1620	2760	2606	1436	1540	1378	1338	7124	6908	928	630	7910	10994	2668	2764	4056	4526	3352	3410	10856	10294	390	308	1444	1280	15170	12936	1448	1584	1194	888	4340	4158	7360	9218	10740	9050	15090	14928	6912	7272	6088	6954	9552	9326	10682	10396	7984	10052	11470	11774	10902	10442	8198	9698	2912	3396	2094	2200
Glycine	248	954	0	1084	0	0	200	1190	2612	2746	1324	1160	434	332	644	494	1010	702	310	350	908	1262	758	892	450	348	1496	2788	794	728	790	648	2598	3712	606	750	9476	11624	5704	4834	1236	1494	1030	1220	376	320	506	476	1112	1140	1168	1556	832	342	958	1842	836	1094	1856	1352	1126	1270	1100	1044	1136	916	960	260	13356	12750	534	430	4098	6384	1360	1402	754	788	3934	3528	4886	4596	1056	1494	2200	1416	4022	3664	1908	1750	2480	2382	1388	1710	2806	3436	1106	1344	1274	1450	656	938	1070	1676	1632	2802	1970	2354	2106	1990	2282	2172	1482	2426	1614	1506	634	960	2928	3096
Glycyl-L-leucine	922	676	1786	1126	1352	1910	2082	2364	0	3364	0	2000	2342	2040	1740	1796	1856	2454	1552	1202	2378	1560	1938	1772	1954	2068	1466	1164	1290	1178	9678	7476	2064	2308	750	680	1208	1036	0	0	1420	1296	370	444	192	444	328	484	624	446	516	726	638	548	358	414	522	490	422	686	1342	1214	2238	1714	3044	2784	5658	4934	1444	1254	660	612	2366	2788	7654	6398	1122	1360	586	512	2188	2446	4828	4718	7010	7736	0	3402	806	996	1542	1606	0	1312	836	828	274	0	512	464	624	524	490	422	734	584	844	726	668	544	450	548	614	620	836	472	3506	4182	2546	2096
Glycylproline	16592	22232	10100	12264	9974	9100	0	30302	39882	45862	15624	13102	32612	25708	26622	28256	15296	15910	15862	18760	27038	29168	17424	15454	7590	7522	29444	31368	18564	21246	36630	38386	45028	44732	10490	11830	20878	24224	36258	32384	29214	27078	18882	16616	6854	6518	22538	19734	17594	19378	28328	30414	23124	24176	22284	22410	19400	0	14612	16146	10638	11356	13404	14092	48282	50424	34088	32644	23518	22128	21304	24262	34420	37060	15816	16980	20940	20758	10824	9014	40108	39612	55598	56716	70764	68166	83192	88928	18652	16744	23482	19710	13876	12514	21658	22874	12654	11172	15232	16144	12230	11266	14268	15224	19730	16960	15342	14300	16080	16988	16036	14900	14446	14338	16512	3108	82484	82108	39506	39756
Guaiacol	2896	2458	2084	2212	2502	2692	4328	3848	1874	2078	2032	1836	2776	3184	5294	4628	2768	2954	3306	4050	2884	3020	2198	2298	2184	1822	2560	2516	2994	3458	3628	2956	2774	3064	2300	2454	2548	2932	2348	2230	1886	2202	3708	2878	2652	2226	3080	2940	2098	2114	4608	4310	2934	3134	4750	4246	2270	2366	2724	2684	2270	2356	3348	2908	3236	3206	2904	3170	2668	3346	2338	2528	2616	2528	3352	3300	4156	3778	3872	3410	2262	2464	3094	3282	2470	2030	3964	3302	4226	3674	3516	3370	1630	2254	2552	3118	2918	2462	2566	2316	3158	3432	4686	3170	1936	2544	2834	2928	2990	3368	2918	3106	3154	3578	3212	3068	2504	2048	1928	2068
Guanine	0	11644	0	0	0	0	0	15828	2960	3532	28730	33082	0	0	0	0	0	6028	0	0	0	2568	7914	6244	0	7142	0	0	0	23852	4912	5434	0	15610	1890	2624	15338	23418	2682	2396	9686	9984	2920	2032	1198	0	4020	0	3260	3076	0	2834	4654	0	0	0	2688	0	0	0	4838	4400	6164	6932	964	946	7928	9840	22088	19668	0	3458	0	0	8558	9962	16656	12620	27264	26594	15468	14782	4776	4460	4056	0	15998	17794	29656	0	13990	13620	20126	0	4550	0	3342	3604	4026	0	5864	6574	5298	7324	6168	6544	5972	7400	4056	5236	0	4206	0	0	6978	7492	1594	0	17534	19192
Guanosine	484	648	1078	1448	548	496	4140	3878	0	0	1476	0	2206	2704	2772	3070	0	0	508	612	0	0	230	0	608	612	0	0	2626	2590	1268	860	2048	2098	0	0	1512	1760	0	0	700	462	0	0	1378	1500	402	462	0	242	496	556	906	1304	4480	3004	0	0	2172	2686	1354	1592	2296	2288	0	0	2526	2162	4726	5264	1040	954	2068	2518	706	670	2114	2298	2560	2092	1402	1696	572	578	776	580	3582	2738	4098	0	2574	2160	7884	7386	0	0	252	0	288	0	206	0	0	244	332	558	510	648	382	0	0	0	834	862	0	262	0	0	2568	2816
Homocysteine	1904	1792	3072	2580	1660	1844	2664	2488	3894	4298	1768	1510	2378	2128	2968	3102	2420	1746	6868	6588	2228	2270	1708	1918	224	436	19108	21110	1978	1754	2532	2598	2272	1774	700	938	1214	1236	1772	1726	2198	2206	1226	1394	534	672	892	1344	1420	1502	1260	1340	1280	1238	1222	1184	1518	1664	1442	1460	2406	3064	2454	2390	1416	1318	3196	3494	2610	2838	1772	1586	4262	3964	4600	3876	960	850	1994	1992	3160	3520	3402	3632	4118	4180	3920	3650	3826	3428	3058	2424	1454	1510	2860	3372	1526	1886	2308	2096	1910	2310	2184	2026	1874	2140	2206	2584	1926	2172	2532	2362	2628	2332	2254	2246	1148	868	2356	2122
Hydroxykynurenine	836	842	794	770	2146	2300	3320	2262	224	286	556	402	1040	802	3722	4578	3454	3502	3382	3464	1922	2090	908	698	714	488	1060	922	3514	2658	1954	0	1438	1452	868	938	2604	2544	918	780	568	420	2046	2254	1176	988	2252	2128	540	516	2766	2792	2144	1358	0	3438	872	1170	2366	1906	872	904	0	2728	2888	3114	2314	2268	1240	1626	784	872	614	520	4020	3792	1240	1342	2206	2630	674	638	2208	2050	1478	1034	4130	3412	2230	2598	2402	2294	776	970	2784	2152	0	1152	874	518	3004	2626	3462	2728	360	494	1342	1202	3406	3296	1418	1182	2048	2966	1060	1184	894	932	658	538
Indole	0	432	584	564	476	508	996	1012	2064	2382	2002	2130	2272	1922	1382	1314	384	470	600	616	954	852	432	536	484	506	2424	2808	892	960	3864	3470	3092	3066	378	0	1266	1310	2546	3016	452	526	822	610	302	376	710	626	746	1038	870	880	902	866	446	792	794	698	340	400	818	520	1074	1018	3896	4474	1932	2242	2138	1934	1042	892	886	1134	1026	1298	1728	1940	946	920	920	902	1610	1648	2846	2736	902	844	2160	1816	1392	1266	4800	3976	1550	2120	1552	1518	2366	2194	1184	1256	1126	1058	1352	1222	1736	1756	1016	1146	1006	1060	1150	1110	796	698	11846	12398	1706	1366
Indoleacrylic acid	4988	6780	12330	10652	10718	9336	20154	20948	43800	40500	42768	40436	44800	45414	26500	29548	7084	7942	6826	6840	13742	12290	7980	7992	9818	10848	54826	63348	16562	16028	73426	79996	61846	64152	3460	4024	27680	28018	54544	51674	6972	8096	11394	13862	3694	3572	10876	11750	14404	15222	14924	14104	14290	14658	6982	8454	16860	16184	5430	6228	13294	12436	23132	22064	69318	68620	36616	37848	42300	40700	14116	14618	13302	13270	24770	21442	38526	38372	17602	17162	15886	15576	17052	16798	36906	38230	15260	15590	38656	41744	24970	24884	83346	76414	31230	32032	35952	36672	38148	43854	23102	20358	22178	24918	26780	24686	33674	36774	24006	23702	18754	22272	19804	21732	13254	13362	232988	229602	32224	32020
Isopropyl alcohol	2556	4524	3092	3212	2616	3576	2206	3472	4396	3590	4724	2680	5762	4628	5730	5382	4260	4680	4878	5812	7666	6932	7042	7740	6148	5648	5282	6150	5274	9342	9296	5796	8088	6826	10120	8750	8390	7142	6376	5924	7076	7632	7604	4598	5156	5018	4558	6196	4700	5864	4394	6486	4226	5364	4002	4164	4234	5364	5188	4054	6036	4910	6626	7570	5418	4398	5536	4726	7272	5406	4256	6124	4946	6088	6082	6204	5806	4696	6532	7138	9692	6900	7608	5318	8474	5236	7334	5530	6640	6114	5714	5854	8342	7214	7176	5578	6336	5232	6414	7092	9578	7372	6520	9784	7118	9022	10174	6788	6542	9530	5806	9090	7818	7180	7488	9308	9806	8720	6288	7856
Isovalerylcarnitine	2954	2280	15298	11740	5796	5292	2524	2566	2296	2468	4940	4364	10032	9628	1464	1348	3012	2454	10134	11422	2348	2452	2910	3356	932	664	6828	7028	14982	15604	0	0	5516	5108	2714	2746	10238	10584	8856	10190	3820	3954	9614	9002	4250	5202	9958	8252	10784	10678	7476	7362	12252	13292	7180	7276	15230	16232	7666	8318	2890	2340	2676	2866	1854	1978	3206	3044	3788	3226	1322	1026	9772	10226	13948	12166	1640	1536	2634	2170	10090	9588	5080	5510	1972	2454	52084	52104	4150	4396	12048	14114	10088	8038	3752	4850	7008	7200	10098	8114	6606	5812	4504	3708	4010	4192	5128	5046	4012	4202	5174	4046	5248	6198	3490	3228	2844	2804	11720	12490
L(-)-Nicotine pestanal	306	0	0	0	0	0	0	0	0	0	159038	159622	196	152	0	0	0	0	0	0	0	214	0	0	0	0	0	0	0	0	0	0	0	334	0	0	0	284	0	460	0	362	0	0	234	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13678	23740	22554	0	0	128266	148206	17514	16468	5838	6220	110518	115440	162	0	30312	31156	6836	6964	0	105864	143904	143174	260	322588	76654	70092	142490	172242	28734	30266	154488	137606	284	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	246	0	1482	1208	25676	27430
L-Arginine	14134	16140	17964	20658	10794	8638	17478	23346	15248	15696	28368	23788	12956	11114	10780	11866	13764	11862	11124	10302	25884	27372	16306	13336	6532	8512	23626	22748	14170	12088	1516	1146	25510	23648	18738	19024	18758	16680	37630	35494	27228	26674	20438	19086	8700	8294	23614	25328	22446	24802	28682	27840	25320	25934	21972	27830	20776	20716	9196	3668	7716	8390	15796	14490	16970	19134	11510	13714	24354	21464	3890	4298	17406	31326	19022	16890	7896	10950	8372	9256	22278	22274	11844	13336	15140	12412	26952	0	10070	8826	8398	7982	4220	0	16102	18872	16288	14460	20252	17634	15664	14726	12838	11920	22920	22220	24128	23770	17484	19914	25022	21432	18074	17728	24586	31808	19898	21278	7366	8232
L-Carnitine	2800	4316	4614	4976	3638	3238	7064	8362	5378	5830	4682	4676	8034	8020	2288	2684	3442	3870	3680	2872	4162	3960	4456	4308	3830	3854	4220	6238	7344	6790	12336	12788	9160	9818	2230	2246	10110	10566	9592	10366	4190	3682	3184	3236	2060	2266	3632	3414	5904	5842	5688	5428	6620	5896	7354	6836	5424	5596	10262	9232	4528	4356	2356	1826	5824	5772	5718	6472	7474	6734	4394	4216	8518	9742	5382	4834	8372	8334	5042	4764	8968	9008	2992	2800	5372	5360	10052	9704	4610	4152	10026	8174	22538	21040	5274	5666	3842	5420	6164	6402	6194	5696	3376	3314	3056	2952	5880	6504	3764	4200	4332	4270	4898	4618	3736	3608	10664	10376	4246	4252
L-Glutamic acid	924	1056	1492	1468	912	854	1276	1386	1852	2160	1610	1688	1512	1612	664	546	812	844	744	738	1000	1382	1074	790	730	778	3082	2592	1672	1606	4268	5086	1972	1964	736	620	2706	2240	3460	3084	1012	1126	3014	3072	1022	954	2918	2220	2946	3086	3146	4242	2980	3026	2506	2512	3898	3334	1354	1892	760	652	964	796	2062	2526	3044	3848	1918	2430	754	770	1746	2020	1148	1460	2486	3280	1618	1628	2090	2378	6564	7336	7954	7380	4828	4738	0	1956	1760	1396	9600	9008	2994	3154	3076	2384	3440	2866	2272	2144	1372	1542	1846	2238	2266	1422	1470	1662	2358	2064	1866	1920	1464	1690	9098	9204	2202	2222
L-Glutamine	1230	1438	664	732	942	776	958	0	2470	1856	1006	1434	1434	1324	1126	458	530	546	914	678	354	0	280	792	610	0	1460	1598	766	798	1832	1296	3568	5246	1414	1860	1002	2768	4986	0	1536	0	1780	0	662	0	0	5704	1788	0	0	2030	4830	2704	4062	5018	1944	1754	2744	3444	866	454	1214	1344	3506	5146	2594	2384	2292	1830	1694	1742	2406	2586	2038	2958	1944	1956	904	1050	3084	2714	3166	0	6070	0	5282	5106	1674	1690	1204	950	1074	1064	2248	2142	1208	1464	1584	1570	1118	1034	902	1076	1650	1668	0	1828	1548	0	1514	1794	1626	1416	1436	1162	1492	2306	2482	1806
L-Histidine	1368	1324	1680	2018	1590	1372	1554	1242	1836	1866	2698	1518	2484	2650	2802	3602	1252	1244	980	1046	2542	2508	1502	1250	1082	2106	2176	2352	1400	1638	2432	1844	2932	2272	968	1150	2380	1856	3440	3318	1376	1338	1164	1246	576	592	1368	1116	1838	1926	0	1832	1534	1436	1292	1396	1268	1426	1174	982	804	706	812	940	6216	6086	1668	1976	2900	2410	1524	1728	0	3702	2366	2220	4410	4686	1758	1802	2936	2696	2560	2312	2776	2498	2272	2270	4450	4550	1138	1464	0	0	1704	1470	2656	2244	3132	0	0	2772	1164	1136	1302	1346	2206	2402	1622	1364	1652	1784	1620	1518	2160	2288	10660	11496	1584	1834
L-Lysine	4250	4318	5868	5488	3692	3648	3994	4356	4054	3778	3640	2998	3868	4552	1512	1776	1338	1522	1668	0	4204	5486	1366	740	2148	1850	5416	5768	4720	290	378	184	888	7794	268	3766	5078	5358	8208	7528	0	7084	4168	4812	2522	0	8398	9208	7976	8162	8780	10516	9674	8780	8412	6420	7002	6722	4580	3420	142	2328	4374	4746	2418	2532	3744	3894	5290	4460	4740	4836	4704	4648	6904	6852	2964	2986	2276	3010	1452	2506	3142	3422	0	4180	6018	6472	1894	1610	1340	1432	3274	3466	3102	3202	4002	4064	3396	2946	3582	3920	2346	2326	3310	3706	3900	4346	3790	3796	4748	4566	2936	3880	3304	2898	1190	3124	2298	1598
L-Norleucine	5130	4624	1826	1888	3344	3636	7452	6756	2254	3288	2298	2214	4506	4824	1108	1074	1710	1770	2042	2274	8704	9150	1336	1494	1498	1766	8274	7542	2602	2484	1500	1320	13742	13652	3174	3794	2954	2498	10224	9310	7726	7934	4400	4104	1130	1142	3988	4450	3390	2878	7020	6010	4748	4906	3840	3740	4474	4336	4606	4920	1210	910	1590	2150	3014	2652	4388	4736	1754	1946	3852	3792	9670	9728	5880	5996	2754	2936	1330	1752	11140	11892	5834	6796	4706	4908	12426	12438	3372	3464	818	1066	1650	1344	8726	9638	3112	2978	4018	4122	5038	4974	2096	2364	3486	3550	5170	4710	2980	3378	5742	5900	6230	5658	3140	3118	1290	1108	1468	1316
L-Proline	7464	10778	1388	1312	860	5082	0	14514	19658	17818	5722	4756	14644	11462	11212	12130	7634	7852	8876	9840	12410	14682	6866	7508	3226	2028	14372	16528	9088	7952	16644	17298	19822	21192	10056	12636	7548	8852	24400	16992	18466	19594	11250	11000	7372	6586	15128	14580	12270	11904	15252	19226	3620	2904	3488	3638	3050	3026	0	20302	12042	11512	12702	12120	20760	23708	14546	14034	0	11394	8600	8310	15574	16658	6460	7336	9810	10216	3066	3024	19220	20226	20944	20154	30628	28642	43406	42674	6894	6658	9166	8932	5996	5202	10520	10866	5760	5858	8288	7068	5728	5220	8600	7402	10612	10632	9362	8150	9590	10826	8694	8748	7430	6996	9922	6344	43566	43748	19896	20388
L-Sorbose	59380	55548	19168	22040	13180	13938	23282	23426	10824	10058	3624	3382	31966	30810	40762	41776	20350	21680	34120	34762	7048	6048	24048	23308	56342	53800	17622	16626	219150	203094	35742	28822	13338	13382	22010	24970	48206	46230	103258	99542	17440	18312	54700	54824	43296	43686	52600	57446	61268	55568	55540	53500	50738	49042	50358	57100	56686	52508	60360	60098	158538	171670	183882	153732	73324	69876	53848	48194	29304	27104	28490	31010	44018	47730	57386	59662	40736	38254	23150	25310	40878	39996	21028	22352	24554	33416	36686	31784	20546	20122	73616	79128	261180	262956	219492	227388	154716	155144	188628	188424	207348	195012	205880	207114	196928	186756	115932	75236	198776	206402	203260	198660	220318	230246	207270	208292	8832	9384	72376	73846
L-Tryptophan	1596	1548	2700	2900	2528	2498	4802	4834	7068	8822	7806	7206	12000	10474	6084	5778	2208	2664	2088	2058	4394	2990	2956	2076	2724	2844	11966	14702	4758	4200	19248	18250	14434	14202	2364	2584	6250	6234	11094	11504	2024	2184	3118	3238	972	1060	2570	2308	3366	3308	3382	3652	3686	3528	1720	2162	3788	3242	1524	1810	9786	10130	25626	22204	16698	15468	11258	10808	10552	9070	4042	3376	3938	3120	5026	5062	9340	8460	3656	4628	4464	4146	4164	3338	8544	7418	0	4720	9466	9876	6664	7920	24472	21210	6850	8208	7510	9838	10812	11374	4774	5476	4300	6366	6522	5742	8262	10612	5056	4848	5702	5012	6566	4576	3578	3546	51272	50926	10028	8868
L-Valine	28222	30956	33432	34174	17368	16910	29236	33846	43734	41336	21188	20274	26538	25732	39764	41512	13522	13332	23040	22176	32956	35834	16178	15406	9166	0	38436	38150	15110	11080	22172	22428	70934	74660	25064	22104	18254	18586	60536	58550	38240	37908	40898	40248	12760	13608	33620	31734	41632	45036	36934	41016	38382	39208	29370	31126	49008	50378	27750	27694	20674	19850	21542	21884	27206	27026	29618	32378	27836	25312	40298	39924	43266	48528	19362	19662	30102	29438	16374	17980	48428	43276	55646	54492	52146	47926	49112	48856	30136	30706	14494	13600	56748	54086	43770	48624	47980	46922	60888	57582	44488	49118	39816	39984	40148	40132	43846	38838	40402	41006	47916	46600	50698	49250	34560	38892	18956	17110	13178	13572
m-Aminobenzoic acid	2844	2540	1612	1866	2266	2066	10938	14772	3890	4610	5218	4368	8428	7846	1426	1368	760	902	1120	1030	2054	2178	1094	882	974	1242	3254	2900	1672	1342	1586	1442	3998	3630	1306	970	1422	1716	6172	6844	3900	4110	7702	8790	1918	1592	6286	5818	7836	7684	6582	6864	6974	6672	3184	3176	7926	8960	2706	2616	3350	2310	2324	2140	7868	8726	1986	1986	4224	3546	2350	2256	22184	35132	2204	2696	2902	3328	2562	2722	25896	21964	2546	2366	1942	1754	0	0	1052	1136	988	986	5734	5334	5000	5836	9052	8932	10098	10900	5026	4752	3564	3452	7488	7334	7840	6272	4336	4966	8026	7530	5672	5340	4400	4310	4768	4608	1386	0
m-Coumaric acid	1442	7510	1574	1948	2780	3078	908	0	0	0	2410	2878	49602	51736	62788	64016	38688	40936	31840	31162	63574	65650	41640	39772	14414	22946	59442	62690	59356	0	111666	77156	70650	83342	23482	19934	70542	71998	87346	65444	34412	34278	6486	22690	16732	23520	0	43024	45918	44542	4922	37766	1978	1600	0	1404	2460	1670	11794	18818	29078	1158	4950	0	1278	102138	1362	43004	15080	1468	1174	720	1660	1588	1010	1418	4548	0	1370	9458	144868	2370	14266	2454	153814	1492	0	1052	4010	24854	0	2578	1482	0	1756	1192	7488	3198	19844	1790	3868	7762	1862	1814	2034	2012	2278	14566	2962	1914	2126	2042	2064	1512	1996	7410	74288	2226	3004	1024
Mannose 6-phosphate	538	672	1322	1092	1472	1368	0	608	500	558	1736	1964	8394	8664	1314	1286	2848	2406	0	0	538	350	2902	2746	848	910	1086	1000	1522	1832	232	316	854	860	756	518	404	510	0	514	1152	1144	982	724	0	0	770	814	784	1034	1180	1020	922	912	634	500	1230	1256	0	0	536	416	552	630	306	146	822	818	7614	8040	0	0	1750	1422	386	434	1902	2336	6992	6898	1632	1716	0	148	566	600	834	0	2020	3072	1308	1040	6222	6208	1248	1168	1050	1066	1144	1088	972	658	978	820	1230	730	1242	1176	408	1104	1192	1262	942	858	1074	872	578	710	1294	1186
N-Acetyl-D-glucosamine	636	602	506	254	0	290	608	546	1316	1328	1474	1948	290	362	302	546	470	332	344	312	972	876	358	356	348	486	2170	2056	428	480	1280	1894	3992	0	692	544	992	942	6772	6954	956	1338	4652	4758	804	756	3254	2920	5700	6708	4210	4404	3638	3646	1126	1302	4680	4198	800	840	466	440	606	654	910	828	1384	1456	2128	1994	642	528	1502	1822	1024	1092	1376	1560	1118	1118	2214	1710	1248	1376	0	1432	4934	5628	1050	470	418	522	3484	3270	2776	2470	4128	3540	4978	4944	2050	1694	1320	1210	2874	3350	3170	2970	1762	1874	3082	3242	1844	1838	1722	1720	3642	3906	912	870
N-Acetyl-L-alanine	194	0	0	0	0	916	1058	964	1056	1506	1504	1186	1250	1262	1186	1410	1478	1526	1420	1882	1304	1730	1398	1652	1460	1706	1682	1472	1402	1600	1606	1468	1834	2066	1840	1530	2046	1718	1954	1728	1616	1928	2014	1960	1768	1874	1890	1644	1820	2060	1766	1978	1566	1246	1682	1480	1588	0	1754	1714	0	0	1828	1544	1820	1262	1668	1700	2032	1612	1400	1418	1310	1634	1876	1794	1722	1634	1538	1382	1538	1726	1814	1984	1844	1560	2050	1406	1452	1478	0	0	0	1364	1922	1594	1794	1818	1972	1564	1356	1630	1328	1446	1774	1548	1418	1700	1358	1428	1470	1370	1408	1278	1560	1464	1398	1228	1684	1352
N-Acetylneuraminic acid	4294	5000	1956	1946	1822	1742	7160	10184	14180	15122	12554	10882	1380	996	3654	3774	2434	2902	2866	2792	11038	11776	2774	2636	4214	2958	5638	6172	2046	1820	7976	8062	8342	7620	4500	5140	7972	8058	24162	23588	7052	7446	11998	13032	5582	4176	14190	13520	14240	14042	21286	17758	11462	12364	11330	10702	7884	7672	6386	6756	2356	2584	3542	3546	3168	3688	4590	4112	2908	3270	6612	7162	6332	8728	5776	6002	4634	4996	2662	2136	9114	7680	534	650	1982	1974	12940	12922	2968	2508	5176	4484	3220	3808	9714	9530	12666	13576	15202	15110	13028	12552	10854	10626	9226	9404	12024	10924	10950	11496	12750	13018	14730	13192	8886	10902	11870	11972	6758	6406
N-Acetylputrescine	1686	1828	1674	2826	1362	1434	2518	3314	2090	2078	1478	1818	1568	1378	1006	1136	926	792	1206	1136	2752	2360	1008	1274	718	0	2632	3056	1740	1250	9392	7966	2452	2276	1732	1578	1476	1386	6010	4940	2824	2744	4444	4816	1938	1796	4382	3840	3792	3730	4678	4740	5726	5522	4734	4328	5400	6176	3720	4714	1294	1102	1408	1278	2236	1906	2032	2526	2280	1870	3594	3326	2016	2498	1616	1400	3422	4000	1040	1430	2778	2618	1570	1610	4486	3244	7016	7000	2036	2440	1714	1490	828	1102	3066	3150	5574	4768	7054	6576	4168	3864	2980	2760	3074	3102	3818	3856	2816	3682	3838	3988	4172	4478	3338	4612	1388	1450	1882	2572
N-Methylhydantoin	2684	862	1320	154	2952	2800	0	2334	958	1068	818	818	876	948	878	1136	614	760	1162	1568	2492	3178	548	566	750	484	4502	4684	770	894	692	0	5962	5916	3366	2994	980	906	3042	2640	2558	2942	1254	1168	692	654	1458	2168	1678	1656	0	2130	2072	2292	2140	0	1852	0	1780	1858	684	916	1240	1104	3956	0	2864	1742	1642	1612	1556	2096	3234	3648	1054	974	3384	3666	858	1058	3216	3456	960	1010	3910	0	3100	0	1430	924	1498	0	752	684	1050	1116	826	1054	930	1028	854	1608	642	624	1032	614	0	624	882	694	858	1220	1030	906	518	796	1538	1662	0	1604
NADPH	1364	0	0	0	0	0	1308	1370	0	986	0	0	0	0	0	0	0	0	0	0	1880	1710	0	0	0	0	2256	2806	1094	646	0	0	1908	2680	0	376	2046	1616	5528	5414	0	0	1628	1982	0	0	1496	1974	2032	1944	2728	2732	2560	2742	1556	1076	1982	2184	1336	1460	0	0	0	0	1770	1272	2366	2388	1786	2050	0	0	1818	1746	0	0	1840	2038	686	960	1868	1846	1132	792	3012	2960	4782	4846	0	0	0	0	0	0	3160	2978	1306	1250	2088	1802	1846	1768	1556	1444	1746	2122	1246	636	1784	1948	2336	2180	2460	1838	1822	1400	0	0	0	0
Naproxen	1148	1104	902	976	1450	1190	1556	1354	1624	1536	1072	812	1356	1780	1566	1686	1310	1140	1528	0	2166	2090	1634	846	686	848	1996	2264	2420	552	1102	0	0	2058	226	198	2164	852	812	788	460	718	416	934	682	572	1154	926	1094	1028	1364	1400	982	0	1190	920	1310	1094	800	874	970	1372	1440	964	1406	1286	1444	1348	992	964	824	1102	1256	1328	1652	1846	1902	1810	200	434	1336	1594	1222	794	934	1766	890	1358	966	0	1358	1950	1520	1544	2026	1738	1024	1042	1502	1320	908	1142	1390	958	990	926	952	1172	1412	644	1538	1540	1270	664	704	606	4568	7050	1290	1008
Niacinamide	3014	4092	3254	3032	2082	2230	5528	6188	3100	2534	5872	6974	1372	1144	3544	2908	2258	1574	3006	0	0	840	3158	2374	1154	1334	920	1228	1408	172	740	846	364	0	0	0	3144	2594	872	616	336	916	522	806	1688	0	492	2034	3592	2792	1270	1340	1268	1074	1878	2254	2428	1724	3706	2784	290	2194	1486	1430	942	252	1086	900	1844	2602	2620	2036	4592	4570	0	1222	11418	11176	3152	2920	568	3184	1254	1082	486	1800	0	1374	5986	6332	4874	3976	16312	15576	4820	5470	5036	4702	6214	5500	3348	4206	2326	2208	1780	1824	4268	4042	2292	0	3604	3732	3296	3652	1802	2026	106	1070	1764	2344
o-Cresol	1872	2132	2636	2198	2368	2258	2266	2796	2666	2490	2186	2284	2662	2206	2238	1948	2102	2836	2580	2542	3016	2640	2444	2900	2434	2236	2830	2630	2936	3350	2656	2540	2664	3756	2808	3502	3046	1270	1222	1124	1102	1022	956	1184	916	1128	1162	1492	1218	1136	1306	1276	1360	1222	1166	1100	1108	1016	1470	1332	1026	1314	1394	1302	998	1004	842	1354	1050	1104	1110	1170	1156	1050	1274	1300	1194	1320	1046	1272	826	1112	944	1466	1374	1220	1310	1182	988	1134	1482	1014	1058	924	898	1304	1366	1016	1044	1646	1260	1190	1058	1206	1094	1310	1070	1128	1182	1496	924	1260	1004	1074	0	0	980	0	1106	918
o-Tyrosine	1886	5638	3218	3046	3072	3090	1550	2826	1558	1580	1712	2596	35858	38414	49762	44466	26896	31202	25870	22068	46066	47752	30492	28742	12684	18672	43158	46222	44126	41326	94234	72776	55466	56328	18650	18606	48952	52960	60760	49754	24074	23554	6162	18608	13616	19470	22896	29010	34754	32562	3714	28474	2262	2888	3500	1630	1942	1890	9486	15326	20148	2436	3776	2182	1156	78114	1496	2450	3320	2074	1164	1322	1996	1926	1550	1890	1298	1098	5724	8366	99064	2532	12558	2536	118930	1494	1022	1474	2914	20212	0	0	1560	0	1852	1754	7020	3066	16336	2200	3838	6968	2132	2466	2892	1932	3122	10816	3060	2596	1556	2668	2682	2194	2326	6086	69618	2442	0	1492
Oenanthic ether	1434	1770	1264	1552	2230	1842	2746	2214	1838	2946	1882	1822	2294	2970	2644	2754	2448	2466	2404	2104	2844	2182	2560	1946	2110	1628	1762	2606	2846	1944	1824	2128	1636	2170	2314	2264	1610	1846	2906	2556	1778	2186	2124	1592	2250	1934	1640	2168	2118	2556	2232	2368	1616	2064	2184	2210	1796	1502	2642	2440	2032	2942	1936	1738	2034	1648	1978	2604	1594	2126	1978	2160	2782	2434	1960	1814	1686	1958	1792	1584	1892	2142	2464	2726	1612	1914	2488	2286	2506	2684	2028	1342	1434	1534	2116	1488	1950	1750	2118	2178	2262	2098	2216	1766	2354	1732	2812	1954	2422	2174	2734	2164	2284	2354	1898	3218	2278	2608	2084	2310
Pantothenic acid	606	676	1464	1836	648	716	824	0	1676	2310	1202	840	1388	1528	530	0	1176	964	0	594	0	712	1238	944	0	176	1592	1490	3168	2550	8114	7916	862	886	394	0	2854	2464	0	0	816	842	806	830	916	954	994	1018	944	456	846	1116	1220	880	1188	1300	866	588	1810	1754	600	632	776	0	1226	916	1224	1066	1000	0	0	558	1058	1588	652	726	1780	1322	692	0	1220	1674	0	2664	1502	0	3200	2712	942	876	2120	2826	8010	8532	1500	1622	746	722	982	618	996	786	752	920	772	762	760	708	688	934	616	844	808	1110	650	678	1270	1392	3110	2756
PC(16:0/16:0)	0	0	1416	886	0	766	0	0	0	0	0	1024	0	0	0	0	1120	976	2066	2294	1566	1716	1398	906	0	0	2134	3014	1558	1104	0	0	0	0	1228	1560	236	0	2018	1574	1760	1854	1082	1076	1448	1164	1154	1604	984	1474	1388	1232	1592	1390	2012	2222	876	0	2292	2510	2138	1692	1718	1748	0	0	0	0	1730	1432	0	0	1292	926	0	0	0	0	0	862	1320	1338	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	654	0	1108	996	1502	1722	1020	1378	1658	2172	1166	1286	0	878	1642	1540	0	0	0	0
Perillic acid	298	612	340	1216	554	602	396	186	1376	806	878	0	316	890	314	896	360	380	160	950	898	720	1008	1038	722	1134	1124	940	820	846	348	1372	908	866	906	742	816	940	708	220	898	642	992	920	908	1266	838	548	906	982	1236	1442	766	850	1016	1178	858	780	1178	1416	1048	1330	866	1026	998	936	1338	356	1366	1324	1114	1162	952	538	1134	1472	1442	2066	1068	1142	1222	1112	1560	1566	1148	1286	1132	1418	1280	1770	1412	1146	1298	1528	1772	1524	2076	1532	930	924	1598	1350	1336	1042	1310	1414	1348	1054	1572	1506	1008	1192	1194	1082	1436	1188	1682	1744	1372	1178
Perillyl alcohol	2448	2342	3380	2490	1908	1828	5344	4622	3262	3128	5242	5138	9408	8722	2664	2346	1882	1908	3742	3904	2722	2362	2366	2978	2922	2820	2830	2894	2646	2150	2136	2096	2854	2682	3036	3160	2944	3064	2860	2758	5764	4960	3322	3766	3046	3126	3142	3618	5536	4830	3602	3614	2680	2872	3162	3118	4454	4904	2630	2480	3662	4018	2520	2980	3674	3352	3982	3758	3908	3276	3034	2672	5964	6582	2452	2554	2558	2468	2252	2626	3056	2776	3580	4508	1890	2192	2562	3432	3538	4798	1730	1544	4106	4580	3426	4288	4668	4756	3576	4006	2272	2936	3036	2860	5854	5218	3108	3048	2064	2150	3222	3804	4582	3906	3110	3202	3964	3788	3768	3060
Phenol	224	744	236	496	838	110	0	316	0	0	0	336	6428	9430	5772	6254	5570	6814	4976	4200	15720	11904	6768	6560	0	2736	10612	8978	11954	9410	4252	5300	14968	16890	5496	5086	12192	11604	17538	18676	8882	7530	1600	3934	2536	918	0	6892	9902	9828	886	8306	0	642	584	270	828	450	2776	4712	4422	526	1074	312	0	13710	0	5922	3130	602	0	0	0	694	256	396	278	0	988	1646	26726	904	2688	536	27574	404	860	666	404	3516	266	98	0	0	552	228	1466	698	4360	576	764	1928	968	682	450	664	798	3044	0	228	476	722	1006	372	586	1608	7190	192	226	112
Phenylacetaldehyde	184	330	360	408	280	322	220	294	222	312	900	934	398	302	0	276	238	216	476	336	198	324	308	248	1430	968	956	692	296	340	342	454	160	280	340	338	214	502	190	324	464	252	326	356	782	872	1542	2032	1456	1286	2542	2484	1854	1318	500	590	654	648	1506	1598	1772	1586	2250	2082	332	258	308	290	898	910	294	440	198	166	1464	2024	368	390	404	514	956	752	970	1484	208	290	128	0	562	282	328	292	284	546	2352	2536	2202	1894	2390	2118	4674	4574	294	192	282	316	538	578	1322	1798	1866	1192	316	266	362	216	1180	1410	1778	1898
Phenylacetic acid	6668	8286	8580	8378	8594	8900	7928	9126	8928	9344	8430	10694	8258	8614	8974	9382	9256	9454	10152	8618	9300	8146	9910	9370	10022	9454	8774	10684	9374	9622	7316	8326	9106	10640	8934	9558	8832	4638	4230	3082	3626	3106	3552	3978	3910	3806	4192	4304	3432	3438	3030	3722	3520	3974	3570	3504	3592	4128	3394	4208	3666	3648	3794	3414	3794	3532	3978	4004	3206	3702	3318	4044	4000	3878	3748	3236	3674	3828	3246	3906	2756	2582	2676	3858	3500	3434	4774	3012	3806	3636	2660	2974	3128	3922	4232	3484	4250	3586	3250	3362	4088	3996	3626	3032	3750	4226	3724	3326	3608	3338	4984	3984	4310	2790	3792	2974	4606	3870	0	3548
Phosphoric acid	17804	19570	11702	12880	15192	14952	8140	8816	15538	15958	15400	15402	9082	8668	9090	8900	16258	15678	11542	13666	12578	12158	16576	15936	8642	9040	16194	15768	7164	7276	6930	7788	6578	6648	10822	12922	10760	10880	9770	9608	14452	14542	12612	12746	7340	6500	10560	11588	11470	11966	13610	12184	9534	9016	8052	9200	11816	13326	5684	5478	9396	8720	12656	10304	12796	14314	3972	4382	9650	10496	8906	8978	13310	14560	13720	13358	12764	13054	11556	10934	16554	15284	818	770	2884	2512	4936	5342	12810	12890	11492	9974	5968	6300	14786	15640	14978	14496	12976	12458	13402	13228	14612	14942	17700	16498	14632	13540	15412	14888	17768	16260	13700	13718	16802	17916	8434	8880	14664	14346
Phthalic acid	0	198	0	0	0	0	280	374	1976	2366	254	0	0	0	0	0	0	0	2526	2208	526	666	0	0	0	0	1010	1192	168	0	0	0	510	644	0	208	194	200	3246	2832	258	306	4134	3348	576	570	1364	1478	1904	1908	1828	1742	2790	3066	736	904	7818	7786	830	1000	320	376	662	368	176	0	968	494	1186	936	198	104	234	440	456	478	1030	1174	756	694	340	192	310	252	288	414	2374	2346	1606	0	252	0	388	378	1240	1000	9550	8858	10054	9622	11606	11776	7342	8970	5324	5646	7894	8368	5754	5382	5908	5664	7050	8748	6132	7218	0	246	356	452
Picolinic acid	1178	922	5044	4492	888	968	7032	2798	6194	4642	3194	2378	5558	10056	2606	2754	2894	2834	3860	1626	3936	5024	3056	1802	3166	2590	35044	30784	13122	5584	15214	15704	8884	9416	870	774	10918	6802	1758	1710	4080	1488	2454	3526	1980	1294	5930	7208	4488	5378	9140	6580	9984	10772	8196	8366	4744	5004	5438	5100	1416	1556	2162	2152	7678	4870	11784	6396	8192	12164	546	452	12540	11484	7050	5110	19278	26002	2364	3530	12560	11554	6902	9976	13902	16292	10810	21010	1268	2006	8184	11088	10456	11732	3930	3970	1070	920	1152	1114	1434	1338	960	1120	1824	2008	3592	2400	1618	1364	2436	2190	1796	1710	1444	362	6910	7046	4662	8742
Pipecolic acid	1902	2008	424	1308	1524	1270	2936	3684	4470	4292	3610	2886	6900	6194	3624	4412	1850	1514	2644	2670	2698	2658	1508	1444	1400	1246	2048	2244	1632	2620	5008	4556	5726	2454	1786	1578	2306	2702	10310	9506	3748	3250	3106	4068	2566	3272	5536	5696	3670	3432	3860	7160	310	5326	6386	7536	2392	2912	9130	8172	3262	3262	3942	4236	1754	2352	2630	2516	6698	6438	1786	2064	4382	5026	2988	3292	1970	2142	1714	1184	5026	5000	4512	4172	5052	2970	3594	3146	1622	1530	2108	2306	23656	21412	2536	3914	1416	1198	2858	1592	1224	1668	2380	3200	3460	3268	3998	2218	4048	3458	4756	4528	3594	2658	2844	2530	1484	1648	2174	2694
Pyridine	552	1976	29298	33394	600	824	41706	55480	170	788	23204	32416	7998	15396	11404	12176	2104	3520	1958	2192	2720	2178	1414	1974	3768	6378	200330	235908	23684	36628	8774	11124	139756	210250	73434	565610	16486	15880	78376	86154	5508	8446	3352	3506	38594	39906	54310	45370	1414	2558	860	1112	1478	1182	3264	1622	86314	129112	14768	17536	9164	9830	2744	3132	8054	9026	4350	3532	13890	16378	21940	23308	2720	3212	105162	91464	19734	22058	130874	99704	2184	2060	2102	2406	37530	32966	3760	3714	6606	5412	73710	68560	3884	4024	3790	4996	2290	1834	6794	4968	1760	1814	2672	2650	5228	6258	44970	53400	272042	278358	27122	25346	40666	20604	45432	62900	3352	2588	3346	2754
Pyridoxal	652	778	746	884	286	294	636	660	990	1020	1882	1726	456	480	430	606	288	276	446	504	910	858	234	368	506	500	2060	2092	534	458	876	892	1618	1816	596	608	1182	1030	3458	3178	1424	1406	4640	4546	1154	966	3006	3064	4324	4666	3986	3202	3480	4398	1478	1452	4636	4508	1560	1272	492	560	998	618	664	814	844	876	2518	1886	432	440	1566	2042	876	852	1264	1538	1090	1106	2742	2514	980	1134	774	706	2858	2792	502	624	352	356	2490	2650	2750	3476	4852	4704	5784	5542	2422	2300	2058	1788	3432	4404	3572	3366	2428	2546	4320	4234	3068	2694	1870	2202	1896	2334	1058	730
Pyridoxamine	4532	3998	694	832	1714	1934	3416	2748	3192	3354	2776	0	0	1304	1102	1072	2142	0	4846	4964	894	1184	0	2128	1566	1286	7716	7576	996	1420	2610	2774	7660	7902	2328	0	592	610	0	2048	7760	6846	1304	0	628	920	1528	1440	0	0	1308	1490	1616	1690	1564	1486	1630	0	1272	1002	714	764	714	750	6304	5094	4420	3322	4382	5652	2372	4768	6358	6718	7712	6240	3610	4164	0	1564	0	5676	1880	1848	6430	8026	20214	18286	1436	1212	3086	3094	814	838	1088	1216	1036	0	1388	1342	952	1262	788	824	1058	1032	1048	1244	790	828	1206	992	916	968	1020	1068	6458	6900	6176	5248
Pyroglutamic acid	3492	3730	2506	2900	2646	3006	5326	5472	3196	3306	2002	2328	2730	3318	5184	5356	2116	1406	2074	3218	0	0	1622	2268	3154	0	8584	9256	1806	2378	2926	3526	7782	0	4142	4528	6234	6948	4144	0	4788	3912	3204	3410	1958	1510	0	3616	3186	4006	5468	4220	4642	4526	4378	4568	4492	4080	4128	4390	2360	2496	3524	3168	13222	9468	8258	6500	5536	4734	6564	7374	10844	9824	2672	2828	10398	12340	3752	3416	8522	10524	7442	8192	9350	13960	27618	30864	4180	4296	4878	4524	4978	4414	2398	2560	2668	2198	2798	3198	3234	2976	2172	1880	2608	2778	3160	3340	2658	2470	3114	3464	2700	2682	2284	3100	10198	15152	6752	7520
Sphinganine	1714	2366	1782	2092	2832	2214	1190	1090	2380	1994	8178	6902	2572	2132	1498	1736	1940	1746	2262	2034	2474	3532	3680	4274	17504	18582	5718	7072	2912	1516	1098	1540	1654	1730	2362	1728	1034	1456	1586	1418	1712	1564	1788	2466	3342	3992	2116	2190	5718	6056	7568	7550	9516	7552	1366	1252	2114	1712	4496	4738	1848	1638	6544	6960	1458	2040	1226	946	4812	5136	1290	898	1742	2134	7360	6246	1566	1660	3170	4054	4034	3620	1884	2302	1262	1012	1458	1384	890	988	984	778	1238	1102	2180	1846	4066	3930	3478	2952	5454	7234	2844	1782	2000	1676	1878	2068	7670	7686	6698	6262	1572	1414	2516	2954	21420	21806	718	662
Succinylacetone	5634	5300	7208	6272	6244	4914	8836	8484	6110	5970	6646	6374	4452	3824	11904	10252	5878	5758	9164	8578	2624	2664	3946	3228	1462	1370	4636	5248	3074	3572	7846	9508	1914	2704	4750	4500	3952	4042	2456	2430	3834	4442	3092	2754	3344	3896	2168	2490	3044	2518	3088	2804	2836	2838	2326	1924	2958	2854	1512	1442	3492	3776	4102	3270	3982	3622	1966	1900	2586	3592	3818	3922	2084	2800	5240	5952	3282	3256	4804	4324	3502	3468	1914	1898	1866	1496	3650	2660	6082	6270	2120	1524	1176	1182	2642	2328	2478	2666	2112	2166	2424	0	2670	2930	2502	2190	2436	2160	2316	2568	2168	2412	0	1844	0	0	1880	0	0	0
Tartaric acid	1164	1324	1800	1324	1316	1272	856	1110	914	1006	1114	1108	1218	1066	782	1010	1418	1420	1564	0	0	0	1532	0	1268	1114	1346	1080	1624	0	0	0	0	204	0	0	466	824	1346	0	288	0	1216	1148	996	0	416	1030	1060	1426	978	1306	1072	920	556	654	1146	902	826	890	0	1500	1134	1280	1698	0	970	1560	1256	1198	542	466	1078	1128	1038	1180	1774	1354	1970	1430	0	1086	868	912	0	518	322	254	1198	1348	1572	1478	1180	856	1766	990	1260	1402	1324	1182	1370	1318	1192	1294	884	1196	1238	1174	1218	1106	1218	1126	1116	1230	1248	1292	932	330	1574	1632
Threonic acid	2080	2284	6986	6132	1538	1784	19636	19584	6570	6012	8922	8296	14276	13646	5530	5618	908	830	3054	2842	1100	1050	706	1010	1926	2642	2000	2272	12368	10328	6596	7832	11318	12750	398	358	11946	14180	542	456	3008	2496	1372	1586	7380	8036	2706	3906	1752	1720	3532	3940	5616	6622	18170	17850	1064	1142	18062	17864	6170	6452	9924	9014	1292	2350	12006	12702	23364	25780	1554	1542	12336	12300	4544	4616	16314	17356	8462	8182	8160	9934	4020	3804	9232	11356	17778	17106	16690	18602	9668	10926	54716	55562	1486	1760	1366	0	2362	2010	1594	1016	1532	1232	1986	2012	2340	2014	1884	1862	1278	1260	3712	3318	1544	1576	8376	9244	14876	15236
Thymine	854	1426	612	808	1082	1046	1160	1174	3854	4424	1054	1194	1134	1570	1022	1062	416	634	1334	838	956	1306	500	492	0	526	1190	826	934	1224	5588	5144	1078	1286	688	712	1278	984	1258	874	878	710	1028	994	500	0	778	712	1122	1158	1050	572	940	958	762	1004	1134	1010	720	868	800	914	982	838	956	1526	1150	1006	1082	838	1034	1084	1408	1404	1590	1598	1096	1088	622	672	1300	1490	1506	1686	1114	1444	1336	1234	1098	1620	1594	1508	2746	2720	976	1216	1084	1086	1168	1056	1130	1020	1054	952	778	908	1088	774	852	894	902	1234	1114	1246	816	0	8394	8168	1408	1290
Tiglic acid	21178	24416	28150	28258	12462	11902	22224	25870	33394	38766	12958	12326	15648	14892	33334	34142	8552	8200	15658	16262	26078	26150	10578	9704	5300	3206	29758	27900	8936	7826	14498	13828	63264	60752	16450	17398	12278	11828	58168	47426	30084	29182	29242	27440	9076	8724	22666	24058	31042	32528	28130	27454	29782	30560	22452	23724	36600	39942	21156	21482	13984	13084	14170	14042	18640	23798	16054	20112	15526	16740	33464	31742	32970	37632	12988	13122	21222	21642	9880	11052	34014	33064	20552	21686	33098	29072	42322	0	22844	24190	8606	7962	21250	21618	29242	33772	32982	33442	47508	39380	33054	31170	29176	29438	28280	25080	28650	31764	26938	29882	39420	32616	38950	40964	25994	29340	11752	12456	7650	8066
Traumatic acid	1748	2058	2568	2086	2392	2312	4080	4116	3198	2558	1274	1418	3834	4442	4764	4702	3196	4984	3218	2582	4206	3374	2386	3178	456	796	0	1766	3094	3064	4024	4756	3226	3204	3360	3016	3828	3796	2680	2578	4428	3930	3068	3730	4972	6306	3440	2850	700	946	870	1002	622	724	3002	3016	2740	2542	1230	1248	1810	1676	1346	1510	3950	3670	2114	2368	1026	1316	2762	2826	2476	2764	1380	1858	3034	3270	2866	0	0	0	610	870	0	0	0	0	216	0	0	0	834	706	1240	1112	0	186	806	1020	562	120	0	0	0	0	0	0	1120	0	226	1134	0	0	186	0	976	1142	0	440
Trehalose	2120	2104	4310	6064	7166	7176	2680	2780	738	626	4506	4450	96598	91712	10152	10520	21716	21290	2612	2776	3304	3664	27468	26072	4948	6212	5622	5024	39464	36020	1218	1196	10228	10526	4454	4574	1794	1802	616	666	10956	11444	2798	2566	1068	1010	2122	2172	2754	3186	2420	2730	3604	4242	3774	4666	3520	3566	2462	2634	2966	3644	3338	3498	466	720	3012	3494	85874	83044	1058	1100	12548	17836	842	732	13398	11480	63658	64042	10068	8920	276	330	3872	3608	9158	8896	28982	31108	7534	7336	0	0	3448	3388	3150	2824	3688	3612	4608	4110	2626	2670	2246	2266	3922	3092	2716	2464	3134	2830	3520	3524	3526	4810	1106	1056	4768	5204
Trimethylamine	7208	5754	7822	8078	5980	4798	12876	15220	13008	15666	15530	13448	21196	24048	5752	4470	5316	4728	4882	6256	8426	9760	4426	4080	4458	4194	9438	10402	19466	17702	12524	12172	20796	23614	1682	2410	10008	11008	7216	6504	10276	9768	2696	2952	1116	1212	1728	2578	2872	2782	2724	2822	3158	3566	2444	2994	4040	4270	3628	3338	6500	5578	15674	15810	6752	7364	9882	11402	15932	15530	4460	4648	25234	31074	14994	15252	15350	15208	5806	5634	25534	26976	5926	5778	7564	6802	7752	8066	8494	7510	14542	14006	49010	42654	8346	12134	3082	3444	4910	4760	2978	3486	4254	3206	4138	4172	6524	6908	3448	3828	4880	4506	7262	5750	4934	4094	22322	23924	17696	16170
Tryptamine	1586	1728	2438	2124	1780	1698	2746	2848	2572	3114	2064	2906	3278	3202	3200	4394	1694	2080	2156	2472	2808	3156	2740	3146	2200	2258	3490	2848	2478	2946	2734	2964	2232	2886	2206	2474	1912	1990	2306	2256	1594	2278	1730	2564	2140	2102	1106	2572	716	1246	596	464	2522	1524	2436	3614	2010	2212	2868	2370	2074	2766	2420	2304	1868	1830	1678	1922	706	1706	1836	1224	632	1406	716	814	824	850	386	440	0	454	408	644	422	454	436	740	418	648	714	606	862	200	592	674	0	98	750	468	988	934	834	1094	0	0	1220	0	862	1088	1054	1244	0	100	124	0	1236	0	0	0
Uracil	0	0	0	0	0	0	0	0	370	542	0	290	7282	9796	1646	1860	1026	1098	1366	1080	1100	1374	948	908	1178	1396	2616	3406	10480	9630	1734	1584	5228	3732	804	946	4432	4110	0	0	2368	2306	768	1084	1208	1164	1718	2084	1772	1582	0	1108	0	0	198	0	0	0	3056	5238	2624	284	4214	266	0	800	160	5268	10292	332	0	0	0	0	0	0	1182	182	2080	5180	2644	188	2900	0	1460	0	0	0	1198	3344	0	0	2238	0	0	0	836	0	1620	0	806	908	0	0	0	0	0	2526	562	0	0	0	418	0	270	1366	542	722	1432	1270
Urea	16260	0	21134	21898	18890	16404	9130	11166	9654	13470	15302	16298	23126	22194	9520	11764	17278	15810	17422	18268	17364	16760	0	22906	9026	10068	27902	26196	22522	28162	754	802	13430	14656	14446	15892	17608	20972	15114	18312	28496	26254	15502	15528	9514	8410	17898	14672	19354	16602	13896	14462	15500	13710	16990	16664	16770	17916	20872	17356	16596	17068	16584	17512	7294	7472	11526	14790	21786	21200	11556	10214	41342	44752	16068	17874	1112	1098	15900	0	41712	41760	28384	29354	0	0	40908	44986	21628	19666	30540	24618	73210	64800	15834	17306	15588	16088	18096	0	20628	16920	19504	17814	19680	32544	23266	0	19854	0	20806	21162	20848	22012	22768	23308	13674	16036	17012	16182
Ureidopropionic acid	686	798	1588	1738	2058	2198	1596	1784	662	882	482	406	1844	1656	722	682	1686	1564	922	1234	2328	1850	1256	1342	2088	2152	982	1282	2982	3404	402	630	1348	1416	3226	3890	1912	1604	3312	2874	2064	2680	2140	2502	3306	2924	3760	3546	3622	3810	2538	2466	3312	3462	4488	3972	2884	3284	5604	5762	1712	1764	1700	1612	780	698	1246	1512	2508	2198	1770	1486	1964	1926	666	896	552	642	1854	1892	2108	2382	2438	2158	1464	1388	982	988	1772	1156	390	700	3258	2956	2980	3104	3638	4376	4376	3264	3342	2936	4126	4460	3846	3634	4244	3656	3838	4180	4476	4374	4230	4514	4396	3492	430	922	682	332
Uric acid	296602	330280	314712	314612	357594	352920	243576	299728	251074	258800	272062	291936	304638	289788	217986	202642	333732	363918	389496	0	0	0	366016	0	289708	232788	396914	349778	418542	0	0	0	0	0	0	0	0	210804	324092	0	0	0	305168	305916	174146	0	0	293880	314700	315690	220514	272432	204908	207486	202292	181436	236040	210994	235124	256054	0	393520	340390	355626	285702	0	228484	300630	336748	266164	130442	129346	271142	268364	274380	306462	366014	343098	408958	410804	0	304706	219268	216752	0	99462	51772	47260	355586	346240	399008	400774	212448	185010	305798	292870	303062	293390	332010	282520	334232	348900	337414	332696	291228	297114	282672	342542	312938	289504	280870	271722	306202	290090	314904	345960	142302	107184	394928	398116
Uridine	3978	4690	5890	5512	7222	7288	12602	12718	7768	8888	7578	7438	12218	12760	16812	15774	11852	11512	14272	14640	13988	13282	11960	9268	8128	8416	9910	9072	11874	12202	14518	14284	12084	13940	11460	9604	9370	11044	10668	10638	11470	10674	12606	16362	11064	10704	15670	12986	10648	11178	25612	24428	14068	14166	23982	22862	13424	13292	12610	15428	10782	9374	14156	11868	16708	15230	17602	17334	16128	15314	11220	12140	13378	14376	18258	20210	15750	13468	16650	15618	10390	12894	19818	20010	11000	10582	22510	20594	23302	22490	13272	15736	16178	17824	15446	16226	19334	21402	13718	14148	16574	15216	20364	23154	10856	11702	15306	13824	18164	19056	14120	14180	15600	17596	16162	15992	15308	12964	14422	13010
Uridine 5'-monophosphate	612	416	14872	14700	764	692	2930	1970	916	910	1926	1932	714	612	0	0	820	868	880	1014	1428	1348	828	888	258	356	1220	1242	5226	4060	920	1198	0	0	0	0	3870	4196	0	0	1410	1800	0	0	354	172	0	0	0	0	0	0	0	0	498	634	0	0	0	450	270	632	1006	930	0	0	2152	2304	840	714	0	0	2328	2624	2026	1562	3098	2732	400	478	3030	3292	562	162	4722	4816	1760	2124	2826	0	2050	1602	726	742	1362	1034	0	288	340	308	538	692	284	0	622	398	402	510	358	448	386	528	520	464	374	574	0	0	1924	2096
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	Molecular Formula
1,3-Dimethyluracil	3.71	123.05524	C6H8N2O2
2,2-Dimethylsuccinic acid	15.05	147.06527	C6H10O4
2-Pyrrolidinone	7.05	86.06049	C4H7NO
3-Cresotinic acid	11.18	153.0548	C8H8O3
3-Hexenedioic acid	3.89	145.04962	C6H8O4
3-Hydroxymethylglutaric acid	2.66	163.06035	C6H10O5
5-Methoxytryptophol	10.87	192.10218	C11H13NO2
5-Methylcytidine	7.04	258.1021	C10H15N3O5
6-Methyladenine	3.68	150.07755	C6H7N5
Acetic acid	4.5	61.02869	C2H4O2
Acrylamide	7.94	72.04478	C3H5NO
Adenine	3.88	136.0618	C5H5N5
Alpha-hydroxyhippuric acid	3.88	196.06097	C9H9NO4
Anserine	13.83	241.12038	C10H16N4O3
Aspartame	8.83	295.1294	C14H18N2O5
Asymmetric dimethylarginine	2.77	203.1506	C8H18N4O2
Benzaldehyde	10.56	107.04911	C7H6O
Benzocaine	7.76	166.08648	C9H11NO2
Benzoic acid	7.04	123.04408	C7H6O2
Biocytin	4.46	373.18342	C16H28N4O4S
Caffeine	9.29	195.08786	C8H10N4O2
Carnosine	7.05	227.10405	C9H14N4O3
Chlorpheniramine	7	275.12653	C16H19ClN2
Cinnamaldehyde	13.04	133.0649	C9H8O
Cinnamic acid	7.76	149.05989	C9H8O2
Citric acid	4.6	215.01666	C6H8O7
Creatine	2.63	132.07673	C4H9N3O2
Creatinine	2.52	114.06611	C4H7N3O
Cysteamine	4.47	78.03421	C2H7NS
Cytidine	3.88	244.09317	C9H13N3O5
Cytosine	3.88	112.05037	C4H5N3O
D-Alanine	2.64	90.05516	C3H7NO2
D-Arabitol	7.29	153.06582	C5H12O5
D-Glucurono-6,3-lactone	4.06	177.03398	C6H8O6
Deoxyguanosine	7.04	268.10591	C10H13N5O4
DL-2-aminooctanoic acid	3.59	160.13352	C8H17NO2
Gallic acid	3.1	171.02354	C7H6O5
Glucosamine 6-phosphate	2.64	260.05348	C6H14NO8P
Glycine	3.88	76.0397	C2H5NO2
Glycyl-L-leucine	7.23	189.1238	C8H16N2O3
Glycylproline	3.71	173.0923	C7H12N2O3
Guaiacol	11.18	125.05972	C7H8O2
Guanine	3.88	152.05683	C5H5N5O
Guanosine	7.15	284.0995	C10H13N5O5
Homocysteine	7.24	136.03934	C4H9NO2S
Hydroxykynurenine	17.09	225.09145	C10H12N2O4
Indole	8.46	118.06495	C8H7N
Indoleacrylic acid	8.47	188.07091	C11H9NO2
Isopropyl alcohol	0.31	61.06508	C3H8O
Isovalerylcarnitine	8.86	246.17051	C12H23NO4
L(-)-Nicotine pestanal	4.47	163.12318	C10H14N2
L-Arginine	2.21	175.11919	C6H14N4O2
L-Carnitine	2.42	162.11273	C7H15NO3
L-Glutamic acid	2.39	148.06065	C5H9NO4
L-Glutamine	3.88	147.07678	C5H10N2O3
L-Histidine	2.21	156.07699	C6H9N3O2
L-Lysine	4.41	147.11308	C6H14N2O2
L-Norleucine	9.58	132.10196	C6H13NO2
L-Proline	3.73	116.0705	C5H9NO2
L-Sorbose	8.03	181.07221	C6H12O6
L-Tryptophan	8.47	205.09757	C11H12N2O2
L-Valine	2.98	118.08616	C5H11NO2
m-Aminobenzoic acid	2.66	138.05492	C7H7NO2
m-Coumaric acid	7.03	165.05477	C9H8O3
Mannose 6-phosphate	2.55	261.03767	C6H13O9P
N-Acetyl-D-glucosamine	2.72	222.09762	C8H15NO6
N-Acetyl-L-alanine	19.69	132.06565	C5H9NO3
N-Acetylneuraminic acid	2.65	332.0955	C11H19NO9
N-Acetylputrescine	3.04	131.11797	C6H14N2O
N-Methylhydantoin	3.85	115.05017	C4H6N2O2
NADPH	8.03	746.0991	C21H30N7O17P3
Naproxen	4.46	231.09804	C14H14O3
Niacinamide	4.48	123.05535	C6H6N2O
o-Cresol	13.44	109.06471	C7H8O
o-Tyrosine	7.04	182.0814	C9H11NO3
Oenanthic ether	16.55	159.13832	C9H18O2
Pantothenic acid	8.01	220.11859	C9H17NO5
PC(16:0/16:0)	7.58	734.5789	C40H80NO8P
Perillic acid	11.62	167.10677	C10H14O2
Perillyl alcohol	16.44	153.12766	C10H16O
Phenol	7.03	95.04945	C6H6O
Phenylacetaldehyde	10.23	121.06469	C8H8O
Phenylacetic acid	13.47	137.05979	C8H8O2
Phosphoric acid	2.42	98.98415	H3O4P
Phthalic acid	3.87	167.03406	C8H6O4
Picolinic acid	4.43	124.03925	C6H5NO2
Pipecolic acid	3.8	130.08627	C6H11NO2
Pyridine	2.78	80.04983	C5H5N
Pyridoxal	2.68	168.0658	C8H9NO3
Pyridoxamine	7.03	169.09742	C8H12N2O2
Pyroglutamic acid	7.04	130.04987	C5H7NO3
Sphinganine	13.37	302.30581	C18H39NO2
Succinylacetone	12.13	159.0654	C7H10O4
Tartaric acid	4.5	151.02524	C4H6O6
Threonic acid	7.18	137.04573	C4H8O5
Thymine	7.27	127.05024	C5H6N2O2
Tiglic acid	2.98	101.05963	C5H8O2
Traumatic acid	11.8	229.14149	C12H20O4
Trehalose	2.62	381.07964	C12H22O11
Trimethylamine	2.23	60.08106	C3H9N
Tryptamine	12.31	161.09925	C10H12N2
Uracil	7.02	113.03471	C4H4N2O2
Urea	2.36	61.03991	CH4N2O
Ureidopropionic acid	8.69	133.06082	C4H8N2O3
Uric acid	4.49	169.03563	C5H4N4O3
Uridine	15.87	245.07878	C9H12N2O6
Uridine 5'-monophosphate	3.88	325.04343	C9H13N2O9P
METABOLITES_END
#END