#METABOLOMICS WORKBENCH Yul_Ji1_20220427_013923 DATATRACK_ID:3219 STUDY_ID:ST002206 ANALYSIS_ID:AN003609 PROJECT_ID:PR001409
VERSION             	1
CREATED_ON             	June 30, 2022, 10:34 am
#PROJECT
PR:PROJECT_TITLE                 	Lipolysis-derived Lipids Determine Autophagy Initiation during Fasting
PR:PROJECT_SUMMARY               	For survival, autophagy is a crucial intracellular self-degradation process to
PR:PROJECT_SUMMARY               	provide energy sources, helping adapt to nutrient deprivation. Although nutrient
PR:PROJECT_SUMMARY               	availability is a key determinant of autophagy initiation, it remains elusive
PR:PROJECT_SUMMARY               	underlying mechanism(s) of perceiving nutritional scarcity by which cells timely
PR:PROJECT_SUMMARY               	turn on autophagy as the last self-destructive process for energy supply. Here,
PR:PROJECT_SUMMARY               	we showed that PKA-dependent lipolysis can block the initiation of futile
PR:PROJECT_SUMMARY               	autophagy during short-term nutritional deprivation by repressing AMPK. Using
PR:PROJECT_SUMMARY               	Raman microscopy imaging and metabolomics, we found that autophagy occurred by
PR:PROJECT_SUMMARY               	reduction in available free fatty acids (FFAs) for energy sources. By modulating
PR:PROJECT_SUMMARY               	genes involved in lipolysis and fatty acid oxidation, we found that the use of
PR:PROJECT_SUMMARY               	lipolysis-derived FFAs precedes autophagy initiation. The dysregulated autophagy
PR:PROJECT_SUMMARY               	suppression during short-term fasting decreased motility and lifespan extension
PR:PROJECT_SUMMARY               	of worms. Taken together, these data suggest that PKA is a pivotal factor to
PR:PROJECT_SUMMARY               	orchestrate sophisticated catabolic pathways, preferring the use of PKA-mediated
PR:PROJECT_SUMMARY               	lipolytic products to repress futile autophagic degradation during short-term
PR:PROJECT_SUMMARY               	fasting through AMPK inhibition.
PR:INSTITUTE                     	Seoul National University
PR:LAST_NAME                     	Ji
PR:FIRST_NAME                    	Yul
PR:ADDRESS                       	San 56-1, Sillim-Dong, Kwanak-Gu, Seoul, Seoul, 08826, Korea, South
PR:EMAIL                         	withyul@snu.ac.kr
PR:PHONE                         	01025076912
#STUDY
ST:STUDY_TITLE                   	Lipolysis-derived Lipids Determine Autophagy Initiation during Fasting
ST:STUDY_SUMMARY                 	For survival, autophagy is a crucial intracellular self-degradation process to
ST:STUDY_SUMMARY                 	provide energy sources, helping adapt to nutrient deprivation. Although nutrient
ST:STUDY_SUMMARY                 	availability is a key determinant of autophagy initiation, it remains elusive
ST:STUDY_SUMMARY                 	underlying mechanism(s) of perceiving nutritional scarcity by which cells timely
ST:STUDY_SUMMARY                 	turn on autophagy as the last self-destructive process for energy supply. Here,
ST:STUDY_SUMMARY                 	we showed that PKA-dependent lipolysis can block the initiation of futile
ST:STUDY_SUMMARY                 	autophagy during short-term nutritional deprivation by repressing AMPK. Using
ST:STUDY_SUMMARY                 	Raman microscopy imaging and metabolomics, we found that autophagy occurred by
ST:STUDY_SUMMARY                 	reduction in available free fatty acids (FFAs) for energy sources. By modulating
ST:STUDY_SUMMARY                 	genes involved in lipolysis and fatty acid oxidation, we found that the use of
ST:STUDY_SUMMARY                 	lipolysis-derived FFAs precedes autophagy initiation. The dysregulated autophagy
ST:STUDY_SUMMARY                 	suppression during short-term fasting decreased motility and lifespan extension
ST:STUDY_SUMMARY                 	of worms. Taken together, these data suggest that PKA is a pivotal factor to
ST:STUDY_SUMMARY                 	orchestrate sophisticated catabolic pathways, preferring the use of PKA-mediated
ST:STUDY_SUMMARY                 	lipolytic products to repress futile autophagic degradation during short-term
ST:STUDY_SUMMARY                 	fasting through AMPK inhibition.
ST:INSTITUTE                     	Seoul National University
ST:LAST_NAME                     	Ji
ST:FIRST_NAME                    	Yul
ST:ADDRESS                       	San 56-1, Sillim-Dong, Kwanak-Gu, Seoul, Seoul, 08826, Korea, South
ST:EMAIL                         	withyul@snu.ac.kr
ST:PHONE                         	01025076912
#SUBJECT
SU:SUBJECT_TYPE                  	Invertebrate
SU:SUBJECT_SPECIES               	Caenorhabditis elegans
SU:TAXONOMY_ID                   	6239
#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           	-	Fed1	experimental factor:ad libitum	
SUBJECT_SAMPLE_FACTORS           	-	Fed2	experimental factor:ad libitum	
SUBJECT_SAMPLE_FACTORS           	-	Fed3	experimental factor:ad libitum	
SUBJECT_SAMPLE_FACTORS           	-	Fast1-1	experimental factor:Fasted 4 hours	
SUBJECT_SAMPLE_FACTORS           	-	Fast1-2	experimental factor:Fasted 4 hours	
SUBJECT_SAMPLE_FACTORS           	-	Fast1-3	experimental factor:Fasted 4 hours	
SUBJECT_SAMPLE_FACTORS           	-	Fast2-1	experimental factor:Fasted 8 hours	
SUBJECT_SAMPLE_FACTORS           	-	Fast2-2	experimental factor:Fasted 8 hours	
SUBJECT_SAMPLE_FACTORS           	-	Fast2-3	experimental factor:Fasted 8 hours	
#COLLECTION
CO:COLLECTION_SUMMARY            	C. elegans were collected after dietary restricted conditions.
CO:SAMPLE_TYPE                   	Worms
#TREATMENT
TR:TREATMENT_SUMMARY             	C. elegans were experienced restricted conditions.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. Sample Preparation for CE-TOFMS analysis The samples were mixed with 50%
SP:SAMPLEPREP_SUMMARY            	acetonitrile in water (v/v) containing internal standards (20 μM) as shown in
SP:SAMPLEPREP_SUMMARY            	Table 1 and homogenized by a homogenizer (1,500 rpm, 120 sec × 2 times), then,
SP:SAMPLEPREP_SUMMARY            	the same amount of 50% acetonitrile in water (v/v) were added.. The supernatant
SP:SAMPLEPREP_SUMMARY            	(400 μL) was then filtrated through 5-kDa cut-off filter(ULTRAFREE-MC-PLHCC,
SP:SAMPLEPREP_SUMMARY            	Human Metabolome Technologies, Yamagata, Japan) to remove macromolecules. The
SP:SAMPLEPREP_SUMMARY            	filtrate was centrifugally concentrated and resuspended in 25 μL of ultrapure
SP:SAMPLEPREP_SUMMARY            	water immediately before the measurement. 2. Sample Preparation for LC-TOFMS
SP:SAMPLEPREP_SUMMARY            	analysis The samples were mixed with 500 μL of 1% formic acid in acetonitrile
SP:SAMPLEPREP_SUMMARY            	(v/v) containing internal standards (10 μM), homogenized by a homogenizer
SP:SAMPLEPREP_SUMMARY            	(1,500 rpm, 120 sec × 2 times). The mixture was yet again homogenized after
SP:SAMPLEPREP_SUMMARY            	adding 167 μL of Milli-Q water and then centrifuged (2,300 x g, 4℃, 5min).
SP:SAMPLEPREP_SUMMARY            	After the supernatant was collected, 500 μL of 1% formic acid in acetonitrile
SP:SAMPLEPREP_SUMMARY            	(v/v) and 167 μL of MilliQ-water were added to the precipitation. The
SP:SAMPLEPREP_SUMMARY            	homogenization and centrifugation was performed as described previously, and the
SP:SAMPLEPREP_SUMMARY            	supernatant was mixed with previously collected one. The mixed supernatant was
SP:SAMPLEPREP_SUMMARY            	filtrated through 3-kDa cut-off filter (NANOCEP 3K OMEGA, PALL Corporation,
SP:SAMPLEPREP_SUMMARY            	Michigan, USA) to remove proteins and far filtrated through column (Hybrid SPE
SP:SAMPLEPREP_SUMMARY            	phospholipid 55261-U, Supelco, Bellefonte,PA, USA) to remove phospholipids. The
SP:SAMPLEPREP_SUMMARY            	filtrate was desiccated and resuspended in 200 μL of 50% isopropanol in Milli-Q
SP:SAMPLEPREP_SUMMARY            	water (v/v) immediately before the measurement.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Liquid chromatography time-of-flight mass spectometry
CH:INSTRUMENT_NAME               	Agilent 1200 RR Series II
CH:COLUMN_NAME                   	ODS column
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent CE-TOFMS
MS:INSTRUMENT_TYPE               	LC/MSD
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Peaks detected in CE-TOFMS and LC-TOFMS analysis were extracted using automatic
MS:MS_COMMENTS                   	integration software (MasterHands ver. 2.17.1.11 developed at Keio University)
MS:MS_COMMENTS                   	in order to obtain peak information including m/z, migration time (MT) in CE,
MS:MS_COMMENTS                   	retention time (RT) in LC, and peak area. The peak area was then converted to
MS:MS_COMMENTS                   	relative peak area by the following equation. The peak detection limit was
MS:MS_COMMENTS                   	determined based on signal-noise ratio; S/N = 3.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative area
MS_METABOLITE_DATA_START
Samples	Fed1	Fed2	Fed3	Fast1-1	Fast1-2	Fast1-3	Fast2-1	Fast2-2	Fast2-3
Factors	experimental factor:ad libitum	experimental factor:ad libitum	experimental factor:ad libitum	experimental factor:Fasted 4 hours	experimental factor:Fasted 4 hours	experimental factor:Fasted 4 hours	experimental factor:Fasted 8 hours	experimental factor:Fasted 8 hours	experimental factor:Fasted 8 hours
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine	5.3E-05	1.4E-04	7.9E-05	1.8E-04	1.1E-04	1.1E-04	1.8E-04	2.0E-04	1.4E-04
1-Methyladenosine	1.3E-05	1.5E-05	1.4E-05	3.5E-05	5.6E-05	3.6E-05	7.3E-05	5.5E-05	4.8E-05
1-Pyrroline 5-carboxylic acid	4.5E-05	4.9E-05	4.6E-05	N.D.	3.3E-05	N.D.	N.D.	N.D.	N.D.
2'-Deoxyguanosine	2.2E-04	2.5E-04	2.7E-04	1.3E-04	1.4E-04	1.1E-04	1.1E-04	1.1E-04	1.0E-04
2,6-Diaminopimelic acid	N.D.	2.9E-05	2.8E-05	N.D.	N.D.	3.1E-05	N.D.	3.1E-05	N.D.
2-Amino-2-(hydroxymethyl)-1,3-propanediol	N.D.	3.3E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Arachidonoylglycerol-1	2.5E-04	3.1E-04	2.1E-04	2.9E-04	2.8E-04	3.2E-04	2.9E-04	3.5E-04	4.9E-04
2-Arachidonoylglycerol-2	7.7E-04	9.7E-04	1.2E-03	1.5E-03	1.2E-03	1.5E-03	5.1E-04	6.0E-04	6.7E-04
2-Arachidonoylglycerol-3	1.5E-03	2.7E-03	2.6E-03	4.1E-03	3.1E-03	3.4E-03	9.8E-04	1.1E-03	1.4E-03
2-Deoxyglucose 6-phosphate	5.1E-05	5.2E-05	5.4E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxy-4-methylvaleric acid	3.3E-04	4.4E-04	4.1E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxybutyric acid	6.7E-04	9.6E-04	8.5E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxyglutaric acid	3.4E-03	4.5E-03	4.7E-03	3.1E-03	2.7E-03	3.0E-03	1.0E-03	1.1E-03	8.8E-04
2-Hydroxytetradecanoic acid	2.7E-05	3.4E-04	2.8E-04	4.4E-04	6.7E-05	5.2E-04	5.0E-05	2.0E-04	2.8E-04
2-Oxoadipic acid	2.4E-04	2.0E-04	2.0E-04	N.D.	1.5E-04	N.D.	N.D.	N.D.	N.D.
2-Oxoglutaric acid	5.1E-04	6.0E-04	5.3E-04	4.9E-04	5.4E-04	5.8E-04	N.D.	N.D.	N.D.
2-Oxoisovaleric acid	8.6E-05	9.7E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Phosphoglyceric acid	3.1E-04	3.0E-04	4.1E-04	3.8E-04	3.2E-04	4.0E-04	2.9E-04	2.8E-04	2.3E-04
3',5'-ADP	N.D.	5.8E-05	5.0E-05	7.8E-05	7.5E-05	7.2E-05	6.6E-05	6.0E-05	N.D.
3-Amino-2-piperidone	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.4E-04	1.2E-04	1.4E-04
3-Aminoisobutyric acid	1.5E-02	2.1E-02	1.7E-02	6.2E-04	5.9E-04	4.6E-04	8.5E-04	8.6E-04	6.9E-04
3-Hydroxybutyric acid	2.1E-03	2.9E-03	2.7E-03	3.6E-04	3.2E-04	3.4E-04	2.1E-04	1.8E-04	1.9E-04
3-Hydroxypropionic acid	1.1E-03	1.5E-03	1.3E-03	3.3E-04	4.2E-04	3.7E-04	1.8E-04	2.1E-04	1.5E-04
3-Methyladenine	N.D.	1.8E-05	N.D.	2.4E-05	4.4E-05	4.2E-05	1.4E-04	1.2E-04	1.1E-04
3-Phenylpropionic acid	5.2E-05	7.9E-05	6.6E-05	5.4E-05	7.4E-05	8.6E-05	8.3E-05	8.6E-05	8.2E-05
3-Phosphoglyceric acid	2.3E-03	2.9E-03	3.0E-03	3.2E-03	2.8E-03	3.2E-03	2.7E-03	2.4E-03	2.1E-03
3-Ureidopropionic acid	4.9E-05	5.2E-05	5.6E-05	N.D.	N.D.	2.3E-05	N.D.	N.D.	N.D.
4-Guanidinobutyric acid	4.4E-05	5.9E-05	3.5E-05	8.6E-05	N.D.	8.1E-05	1.9E-04	2.2E-04	2.0E-04
5-Hydroxylysine	2.5E-04	3.7E-04	3.1E-04	6.4E-05	6.4E-05	6.0E-05	7.2E-04	7.3E-04	7.4E-04
5-Hydroxytryptophan	5.7E-05	7.9E-05	5.8E-05	1.4E-04	1.2E-04	1.3E-04	1.9E-04	1.8E-04	1.2E-04
5-Oxoproline	9.2E-04	1.1E-03	1.0E-03	1.2E-03	1.3E-03	1.2E-03	2.6E-03	2.3E-03	2.3E-03
6-Phosphogluconic acid	1.5E-04	2.6E-04	1.9E-04	1.3E-04	1.3E-04	1.4E-04	1.0E-04	9.4E-05	9.6E-05
7,8-Dihydrobiopterin	1.5E-05	1.7E-05	1.5E-05	3.5E-05	2.4E-05	4.1E-05	3.0E-05	3.1E-05	3.0E-05
7-Methylguanine	N.D.	2.5E-05	2.2E-05	N.D.	2.5E-05	2.0E-05	3.3E-04	3.2E-04	2.6E-04
Abietic acid-1	3.8E-04	6.8E-04	3.3E-04	5.3E-04	6.8E-04	4.8E-04	7.2E-04	7.5E-04	5.5E-04
Abietic acid-2	1.6E-04	2.0E-04	2.3E-04	3.7E-04	3.5E-04	3.5E-04	N.D.	N.D.	3.0E-04
Abietic acid-3	1.1E-04	8.5E-05	N.D.	N.D.	N.D.	1.7E-04	N.D.	1.3E-04	1.4E-04
Acetyl CoA_divalent	4.2E-05	6.9E-05	5.2E-05	N.D.	4.8E-05	4.7E-05	N.D.	N.D.	4.5E-05
Acetylcholine	9.7E-05	1.5E-04	1.2E-04	1.2E-04	1.4E-04	1.2E-04	2.4E-04	3.0E-04	2.8E-04
Adenine	6.0E-05	8.7E-05	1.0E-04	1.6E-04	1.9E-04	2.6E-04	1.1E-04	5.7E-05	7.8E-05
Adenosine	7.9E-04	8.3E-04	1.4E-03	3.3E-03	3.9E-03	4.4E-03	2.4E-03	1.6E-03	1.5E-03
ADMA	2.1E-04	3.0E-04	2.9E-04	8.3E-04	6.5E-04	8.5E-04	8.9E-04	8.9E-04	8.8E-04
ADP	6.0E-03	8.4E-03	7.8E-03	5.5E-03	4.4E-03	3.9E-03	5.4E-03	5.4E-03	5.0E-03
Agmatine	7.0E-05	1.0E-04	8.2E-05	2.2E-05	3.7E-05	2.3E-05	1.9E-05	1.4E-05	1.3E-05
Ala	4.4E-03	5.9E-03	5.2E-03	4.7E-03	5.1E-03	4.5E-03	5.6E-03	5.5E-03	4.8E-03
allo-Threonine	1.2E-04	1.5E-04	1.6E-04	N.D.	N.D.	N.D.	1.1E-04	9.5E-05	N.D.
Aminoacetone	5.8E-04	8.8E-04	7.6E-04	6.8E-04	7.3E-04	6.3E-04	4.8E-04	4.9E-04	4.3E-04
AMP	6.9E-03	1.1E-02	9.8E-03	1.3E-02	1.3E-02	1.3E-02	1.4E-02	1.1E-02	1.1E-02
Aniline	3.6E-05	6.3E-05	5.4E-05	5.4E-05	6.2E-05	7.4E-05	N.D.	N.D.	N.D.
Anthranilic acid	4.3E-03	7.5E-03	6.0E-03	6.6E-03	7.5E-03	6.3E-03	2.5E-03	2.1E-03	2.1E-03
Arachidic acid	9.3E-04	1.0E-03	1.1E-03	9.3E-04	9.0E-04	7.2E-04	3.2E-04	2.4E-04	2.8E-04
Arachidonic acid	2.0E-04	2.8E-04	3.6E-04	4.5E-04	5.0E-04	3.7E-04	1.3E-04	1.4E-04	1.8E-04
Arg	4.0E-02	5.9E-02	5.3E-02	6.6E-02	6.9E-02	6.3E-02	9.1E-02	8.6E-02	8.7E-02
Ascorbate 2-glucoside	2.3E-05	3.1E-05	N.D.	3.5E-05	3.7E-05	4.1E-05	3.9E-05	3.3E-05	3.3E-05
Ascorbic acid	1.0E-03	1.3E-03	1.5E-04	1.6E-03	1.3E-03	1.1E-03	7.4E-04	N.D.	5.1E-04
Asn	1.1E-02	1.4E-02	1.3E-02	1.3E-02	1.3E-02	1.2E-02	2.3E-02	2.0E-02	2.1E-02
Asp	5.2E-03	5.6E-03	6.9E-03	1.3E-02	1.2E-02	1.2E-02	2.1E-02	2.4E-02	2.1E-02
ATP	5.5E-03	6.6E-03	6.8E-03	2.1E-03	1.3E-03	1.0E-03	1.7E-03	2.4E-03	2.0E-03
Azelaic acid	4.9E-05	N.D.	7.5E-05	5.0E-05	5.9E-05	9.3E-05	8.7E-05	8.0E-05	5.8E-05
Behenic acid	4.3E-04	5.4E-04	4.2E-04	5.0E-04	6.7E-04	5.5E-04	1.8E-04	1.7E-04	1.7E-04
Benzoic acid	N.D.	N.D.	N.D.	3.1E-04	2.6E-04	2.8E-04	5.9E-04	5.5E-04	4.7E-04
Betaine	1.9E-02	2.4E-02	2.2E-02	2.5E-02	2.6E-02	2.3E-02	2.8E-02	2.6E-02	2.5E-02
Biotin	2.8E-04	3.4E-04	2.7E-04	2.0E-04	2.0E-04	2.3E-04	8.2E-05	N.D.	8.1E-05
Butyrylcarnitine	N.D.	2.9E-05	4.1E-05	N.D.	N.D.	3.4E-05	6.8E-05	6.5E-05	6.7E-05
Cadaverine	2.7E-04	2.2E-04	2.5E-04	8.8E-05	1.0E-04	9.1E-05	7.1E-05	6.0E-05	8.2E-05
Carboxymethyllysine	N.D.	2.5E-05	2.4E-05	1.8E-05	N.D.	3.1E-05	4.2E-05	3.9E-05	4.7E-05
Carnitine	7.9E-04	1.0E-03	1.0E-03	2.2E-03	1.8E-03	2.1E-03	4.2E-03	4.3E-03	3.7E-03
CDP	2.2E-04	3.0E-04	2.9E-04	2.0E-04	1.7E-04	1.4E-04	1.2E-04	1.4E-04	1.2E-04
CDP-choline	1.2E-04	1.4E-04	1.4E-04	1.7E-04	1.2E-04	1.4E-04	2.3E-04	2.1E-04	1.8E-04
Cholesterol sulfate	8.0E-05	6.6E-05	6.1E-05	5.3E-05	7.6E-05	6.4E-05	9.5E-05	1.1E-04	2.2E-04
Cholic acid	3.1E-05	N.D.	3.3E-05	N.D.	6.0E-05	4.3E-05	7.4E-04	8.2E-04	8.2E-04
Choline	1.0E-02	1.6E-02	1.3E-02	1.7E-02	2.1E-02	1.8E-02	2.3E-02	1.9E-02	2.1E-02
cis-11,14-Eicosadienoic acid	4.0E-04	5.0E-04	5.1E-04	1.1E-03	1.2E-03	9.4E-04	2.7E-04	3.8E-04	2.9E-04
cis-11-Eicosenoic acid	6.7E-04	7.3E-04	8.0E-04	1.1E-03	1.2E-03	9.2E-04	2.6E-04	3.0E-04	2.5E-04
cis-4-Hydroxyproline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	5.0E-05	3.7E-05	N.D.
cis-5,8,11,14,17-Eicosapentaenoic acid	1.3E-03	1.6E-03	1.7E-03	3.5E-03	3.3E-03	3.3E-03	1.1E-03	1.3E-03	1.4E-03
cis-8,11,14-Eicosatrienoic acid	3.5E-03	4.2E-03	4.0E-03	5.2E-03	5.8E-03	4.6E-03	1.1E-03	1.4E-03	1.2E-03
cis-Aconitic acid	2.8E-04	N.D.	3.3E-04	N.D.	N.D.	N.D.	N.D.	N.D.	3.0E-04
Citraconic acid	4.7E-05	7.3E-05	6.6E-05	N.D.	N.D.	4.5E-05	N.D.	N.D.	N.D.
Citric acid	6.8E-03	8.6E-03	8.4E-03	8.1E-03	7.9E-03	7.0E-03	1.0E-02	9.3E-03	9.2E-03
Citrulline	4.4E-04	6.4E-04	5.5E-04	4.0E-04	3.7E-04	3.0E-04	2.0E-04	1.7E-04	2.0E-04
CMP	4.1E-04	6.1E-04	5.4E-04	6.5E-04	7.1E-04	7.4E-04	7.2E-04	5.4E-04	5.7E-04
CoA_divalent	1.3E-04	1.9E-04	1.8E-04	1.9E-04	1.8E-04	2.3E-04	2.0E-04	1.7E-04	1.4E-04
Coenzyme Q10	9.5E-05	1.2E-04	1.1E-04	2.1E-04	1.5E-04	1.4E-04	9.2E-05	1.8E-04	1.3E-04
Creatine	N.D.	N.D.	N.D.	1.9E-05	N.D.	N.D.	9.9E-05	9.0E-05	8.3E-05
Creatinine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	9.6E-05	9.5E-05	9.2E-05
CTP	2.0E-04	1.9E-04	2.2E-04	7.4E-05	5.6E-05	4.2E-05	N.D.	7.1E-05	5.6E-05
Cys	5.8E-04	1.0E-03	9.9E-04	5.5E-04	6.3E-04	3.6E-04	5.2E-04	3.4E-04	5.7E-04
Cys-Gly	N.D.	N.D.	N.D.	N.D.	7.2E-05	N.D.	N.D.	N.D.	N.D.
Cystathionine	5.6E-02	7.3E-02	6.5E-02	5.2E-02	5.6E-02	4.9E-02	2.1E-02	1.8E-02	1.7E-02
Cysteine glutathione disulfide	2.0E-04	2.8E-04	2.7E-04	3.6E-04	3.8E-04	5.0E-04	3.1E-04	3.7E-04	2.2E-04
Cysteinesulfinic acid	8.1E-05	1.0E-04	1.2E-04	8.1E-05	6.4E-05	5.9E-05	3.5E-05	N.D.	N.D.
Cystine	3.7E-05	2.7E-05	1.7E-05	9.5E-05	7.3E-05	1.3E-04	3.7E-05	5.3E-05	1.5E-05
Cytidine	1.1E-04	1.2E-04	1.1E-04	2.9E-04	3.3E-04	3.0E-04	4.1E-04	4.7E-04	4.4E-04
Decanoic acid	4.5E-05	3.9E-05	5.3E-05	5.9E-05	4.0E-05	4.9E-05	3.8E-05	4.7E-05	3.6E-05
Deoxycholic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.2E-04	1.3E-04	1.4E-04
Diethanolamine	3.6E-04	1.4E-04	2.8E-04	1.6E-04	3.9E-04	2.1E-04	1.9E-04	4.4E-04	4.7E-04
Dihydroxyacetone phosphate	2.5E-04	3.2E-04	3.5E-04	2.1E-04	1.3E-04	2.5E-04	1.5E-04	1.8E-04	1.3E-04
Diosgenin	1.5E-04	1.9E-04	2.2E-04	3.2E-04	2.0E-04	3.9E-04	6.6E-04	8.8E-04	5.0E-04
dTMP	N.D.	N.D.	2.9E-05	5.0E-05	5.8E-05	6.7E-05	4.6E-05	3.9E-05	4.3E-05
Dyphylline	1.6E-03	1.9E-03	2.0E-03	1.9E-03	2.1E-03	2.1E-03	1.8E-03	1.8E-03	1.6E-03
Erucic acid	4.2E-05	5.2E-05	9.4E-05	8.1E-05	6.5E-05	8.1E-05	2.1E-05	4.4E-05	1.2E-04
Estriol	9.6E-05	1.6E-04	1.3E-04	2.2E-04	2.0E-04	1.5E-04	1.7E-04	2.5E-04	2.9E-04
Ethanolamine	1.6E-03	2.3E-03	1.9E-03	1.8E-03	2.2E-03	2.1E-03	1.4E-03	1.2E-03	1.3E-03
Ethanolamine phosphate	3.0E-03	4.0E-03	3.9E-03	3.7E-03	3.7E-03	3.6E-03	3.7E-03	3.5E-03	3.3E-03
FAD_divalent	3.9E-05	5.1E-05	4.7E-05	5.5E-05	5.2E-05	4.4E-05	N.D.	3.4E-05	N.D.
FMN	2.4E-05	3.1E-05	3.1E-05	5.2E-05	4.9E-05	5.4E-05	7.5E-05	6.8E-05	6.6E-05
Formiminoglutamic acid	5.5E-05	8.4E-05	9.5E-05	3.2E-05	3.5E-05	3.5E-05	N.D.	3.0E-05	3.4E-05
Fructose 1,6-diphosphate	1.1E-04	9.0E-05	9.0E-05	1.0E-04	8.1E-05	1.1E-04	1.8E-04	1.8E-04	1.4E-04
Fructose 6-phosphate	7.3E-04	8.3E-04	9.8E-04	7.9E-04	8.1E-04	7.8E-04	8.1E-04	7.8E-04	6.2E-04
Fumaric acid	6.0E-04	7.2E-04	6.6E-04	6.6E-04	7.1E-04	7.4E-04	9.2E-04	7.1E-04	7.4E-04
GABA	9.3E-04	1.1E-03	1.2E-03	1.2E-03	8.3E-04	1.3E-03	1.2E-03	1.6E-03	1.5E-03
GDP	3.6E-03	5.1E-03	4.7E-03	2.0E-03	2.0E-03	1.9E-03	1.5E-03	1.3E-03	1.2E-03
Gln	4.7E-02	6.3E-02	5.7E-02	4.2E-02	4.8E-02	4.5E-02	5.9E-02	5.7E-02	5.3E-02
Glu	8.2E-02	1.1E-01	9.3E-02	1.0E-01	1.1E-01	1.0E-01	1.4E-01	1.3E-01	1.3E-01
Gluconolactone	1.3E-04	1.7E-04	1.8E-04	3.1E-04	2.7E-04	2.8E-04	4.8E-04	4.4E-04	4.1E-04
Glucosamine 6-sulfuric acid	N.D.	2.8E-05	2.8E-05	2.8E-05	2.7E-05	2.1E-05	N.D.	N.D.	N.D.
Glucose 1-phosphate	1.7E-04	2.2E-04	2.5E-04	3.1E-04	3.2E-04	3.3E-04	2.6E-04	2.5E-04	2.1E-04
Glucose 6-phosphate	3.9E-03	5.1E-03	5.3E-03	4.2E-03	4.0E-03	4.1E-03	3.7E-03	3.2E-03	3.3E-03
Glutaric acid	6.2E-04	7.5E-04	7.8E-04	1.3E-04	9.5E-05	1.1E-04	3.4E-05	4.2E-05	2.9E-05
Glutathione (GSH)	2.4E-02	3.3E-02	3.0E-02	2.3E-02	2.1E-02	2.1E-02	2.3E-02	2.3E-02	2.1E-02
Glutathione (GSSG)_divalent	5.2E-03	7.1E-03	6.2E-03	6.8E-03	7.0E-03	6.3E-03	4.4E-03	4.1E-03	2.8E-03
Gly	2.1E-02	2.8E-02	2.5E-02	1.9E-02	1.7E-02	1.8E-02	3.5E-02	3.3E-02	3.3E-02
Gly-Asp	4.3E-05	6.5E-05	5.7E-05	5.4E-05	4.2E-05	4.3E-05	2.9E-04	2.8E-04	3.2E-04
Gly-Gly	4.5E-05	6.3E-05	5.1E-05	8.6E-05	1.0E-04	1.2E-04	1.5E-04	1.5E-04	1.3E-04
Glyceric acid	6.7E-05	7.8E-05	7.9E-05	7.1E-05	8.3E-05	9.5E-05	1.1E-04	8.5E-05	7.1E-05
Glycerol	5.2E-02	6.0E-02	7.7E-02	7.5E-02	6.6E-02	8.4E-02	8.5E-02	1.0E-01	9.5E-02
Glycerol 3-phosphate	5.1E-03	7.3E-03	7.6E-03	5.3E-03	4.0E-03	5.2E-03	5.0E-03	5.0E-03	4.4E-03
Glycerophosphocholine	7.6E-03	1.1E-02	9.6E-03	1.1E-02	8.1E-03	1.0E-02	1.2E-02	1.2E-02	1.0E-02
Glycochenodeoxycholic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	7.5E-05	5.2E-05	5.8E-05
Glycocholic acid	4.2E-05	5.1E-05	4.8E-05	1.6E-04	1.5E-04	1.3E-04	1.2E-03	1.2E-03	1.3E-03
Glycodeoxycholic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	2.5E-04	2.7E-04	2.9E-04
GMP	1.8E-03	2.8E-03	2.5E-03	1.6E-03	1.7E-03	1.8E-03	1.5E-03	1.2E-03	1.2E-03
GTP	3.7E-03	4.6E-03	4.7E-03	1.5E-03	1.3E-03	1.2E-03	9.7E-04	1.0E-03	9.3E-04
Guanine	1.6E-04	2.0E-04	1.7E-04	1.0E-04	6.9E-05	8.0E-05	3.2E-03	3.5E-03	3.1E-03
Guanosine	6.4E-03	8.5E-03	8.5E-03	9.5E-03	9.7E-03	9.2E-03	4.6E-03	5.3E-03	4.9E-03
Harman	7.9E-05	1.0E-04	9.7E-05	N.D.	5.6E-05	N.D.	N.D.	N.D.	N.D.
Heptanoic acid	2.8E-05	3.0E-05	3.5E-05	4.3E-05	N.D.	3.2E-05	3.6E-05	3.7E-05	N.D.
Hexanoic acid	5.9E-05	7.2E-05	6.7E-05	9.4E-05	5.4E-05	7.8E-05	6.7E-05	7.6E-05	5.1E-05
His	1.5E-02	2.0E-02	1.8E-02	1.4E-02	1.4E-02	1.3E-02	8.5E-03	7.7E-03	6.6E-03
His-Glu	6.7E-06	1.8E-05	2.6E-05	1.3E-05	1.8E-05	2.1E-05	1.4E-05	N.D.	1.2E-05
Homocitrulline	3.5E-05	4.6E-05	6.0E-05	5.4E-05	4.5E-05	4.3E-05	6.5E-05	8.4E-05	7.1E-05
Homocysteine	2.0E-05	3.7E-05	4.2E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homocysteinesulfinic acid	5.4E-05	5.6E-05	5.9E-05	3.3E-05	4.7E-05	3.1E-05	N.D.	N.D.	N.D.
Homoserine	7.5E-05	N.D.	1.0E-04	3.4E-05	N.D.	N.D.	N.D.	3.1E-05	N.D.
Homovanillic acid	1.3E-04	2.0E-04	1.8E-04	4.6E-05	3.7E-05	4.5E-05	N.D.	N.D.	N.D.
Hydroxyproline	1.4E-03	2.5E-03	2.3E-03	1.1E-03	1.1E-03	1.1E-03	2.7E-03	2.7E-03	2.4E-03
Hypotaurine	6.4E-04	9.7E-04	8.7E-04	3.1E-04	2.6E-04	3.0E-04	1.5E-04	1.6E-04	1.3E-04
Hypoxanthine	7.5E-05	1.4E-04	1.1E-04	2.4E-04	2.6E-04	3.4E-04	6.4E-04	6.1E-04	5.3E-04
Ile	3.6E-02	5.0E-02	4.2E-02	1.4E-02	1.5E-02	1.4E-02	1.9E-02	1.9E-02	1.7E-02
IMP	1.2E-04	1.3E-04	1.5E-04	1.1E-04	8.0E-05	1.1E-04	1.3E-04	1.5E-04	1.1E-04
Inosine	8.8E-04	6.6E-04	1.4E-03	3.5E-03	4.5E-03	5.7E-03	2.3E-03	1.4E-03	1.4E-03
Isobutyrylcarnitine	2.7E-04	3.7E-04	3.2E-04	6.8E-05	7.5E-05	7.8E-05	6.5E-05	N.D.	N.D.
Isovalerylcarnitine	2.2E-04	3.4E-04	3.3E-04	1.5E-04	1.5E-04	1.4E-04	2.3E-04	2.0E-04	2.1E-04
Kynurenine	1.1E-03	1.4E-03	1.2E-03	1.3E-04	1.4E-04	1.3E-04	4.7E-05	5.3E-05	5.9E-05
Lactic acid	2.4E-02	3.0E-02	2.9E-02	1.9E-02	1.7E-02	1.9E-02	9.2E-03	8.3E-03	6.6E-03
Lauric acid	3.3E-04	3.4E-04	3.5E-04	4.7E-04	3.9E-04	3.8E-04	2.7E-04	2.9E-04	2.4E-04
Leu	6.2E-02	8.6E-02	7.5E-02	2.2E-02	2.4E-02	2.4E-02	3.9E-02	3.5E-02	3.7E-02
Linoleic acid	1.3E-03	1.7E-03	1.7E-03	2.2E-03	2.5E-03	2.2E-03	5.1E-04	6.1E-04	6.0E-04
Linolenic acid	3.9E-04	5.1E-04	5.3E-04	4.6E-04	4.6E-04	4.4E-04	8.1E-05	1.1E-04	7.2E-05
Linoleyl ethanolamide	2.0E-04	3.2E-04	2.9E-04	8.1E-04	6.6E-04	1.1E-03	3.7E-04	6.8E-04	7.5E-04
Lys	3.9E-02	5.5E-02	4.8E-02	4.4E-02	4.6E-02	4.0E-02	2.9E-02	2.7E-02	2.7E-02
Malic acid	7.3E-03	9.8E-03	9.5E-03	9.6E-03	1.0E-02	1.1E-02	1.3E-02	1.0E-02	1.0E-02
Met	3.8E-03	5.2E-03	4.8E-03	2.4E-03	2.2E-03	3.1E-03	4.0E-03	3.6E-03	3.7E-03
Methionine sulfoxide	1.8E-04	2.0E-04	1.9E-04	9.3E-05	1.4E-04	9.5E-05	5.5E-04	6.7E-04	6.0E-04
Morpholine	9.2E-05	1.0E-04	1.1E-04	1.2E-04	8.5E-05	9.5E-05	1.2E-04	1.3E-04	1.3E-04
myo-Inositol 2-phosphate	5.2E-05	8.3E-05	6.9E-05	5.7E-05	7.6E-05	5.6E-05	6.1E-05	N.D.	4.1E-05
Myristic acid	3.6E-04	1.6E-04	5.2E-04	5.9E-04	1.7E-04	1.6E-04	2.4E-04	1.1E-04	1.6E-04
N-Acetylalanine	4.2E-05	6.5E-05	3.8E-05	3.4E-05	2.4E-05	3.2E-05	2.0E-05	2.2E-05	2.8E-05
N-Acetylglucosamine 1-phosphate	3.0E-05	3.2E-05	8.2E-05	2.9E-04	3.2E-04	4.2E-04	2.2E-04	1.0E-04	1.3E-04
N-Acetylglucosamine 6-phosphate	1.0E-04	1.6E-04	1.3E-04	1.4E-04	1.4E-04	1.6E-04	2.2E-04	1.6E-04	1.8E-04
N-Acetylhistidine	3.2E-02	4.4E-02	3.9E-02	5.0E-02	4.9E-02	4.7E-02	3.0E-02	3.2E-02	2.8E-02
N-Acetyllysine	1.3E-03	1.6E-03	1.6E-03	1.3E-03	1.2E-03	1.3E-03	1.5E-03	1.3E-03	1.2E-03
N-Acetylmethionine	4.2E-05	6.2E-05	6.1E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylornithine	4.0E-04	5.6E-04	5.0E-04	5.1E-04	6.0E-04	6.3E-04	6.0E-04	4.7E-04	4.2E-04
N-Acetylputrescine	9.8E-04	1.4E-03	1.3E-03	4.9E-03	5.4E-03	4.3E-03	2.3E-03	1.8E-03	2.1E-03
N-Acetylserine	4.6E-04	6.8E-04	6.0E-04	6.1E-04	5.9E-04	5.9E-04	2.6E-04	2.5E-04	2.7E-04
N-Carbamoylaspartic acid	8.7E-05	1.2E-04	1.0E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Methylalanine	6.4E-05	7.1E-05	8.3E-05	7.7E-05	N.D.	6.3E-05	N.D.	N.D.	N.D.
N-Methylglutamic acid	3.1E-05	5.9E-05	4.2E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1-Acetylspermidine	2.2E-03	2.8E-03	2.5E-03	2.6E-03	2.8E-03	2.5E-03	2.4E-03	2.1E-03	2.2E-03
N5-Ethylglutamine	1.5E-03	1.9E-03	1.7E-03	1.5E-03	1.5E-03	1.7E-03	1.6E-03	1.9E-03	1.4E-03
N6-Acetyllysine	1.2E-03	1.7E-03	1.6E-03	3.8E-04	3.8E-04	4.3E-04	1.8E-04	1.3E-04	1.5E-04
N6-Methyllysine	1.2E-04	1.6E-04	1.6E-04	7.9E-05	1.1E-04	1.0E-04	1.0E-04	6.8E-05	7.5E-05
N8-Acetylspermidine	3.1E-04	3.9E-04	4.2E-04	3.3E-04	4.3E-04	2.2E-04	2.2E-04	2.5E-04	2.5E-04
NAD+	3.8E-04	3.9E-04	4.3E-04	2.5E-04	2.0E-04	1.8E-04	2.2E-04	2.7E-04	2.1E-04
NADP+	3.9E-05	7.3E-05	8.5E-05	4.6E-05	4.3E-05	4.0E-05	5.2E-05	6.9E-05	4.8E-05
NADPH_divalent	6.2E-05	9.1E-05	5.1E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nicotinamide	2.0E-04	3.0E-04	3.4E-04	3.7E-04	3.1E-04	3.0E-04	2.3E-04	1.8E-04	1.6E-04
Nicotinic acid	2.5E-03	3.6E-03	3.0E-03	4.3E-03	5.0E-03	4.9E-03	2.9E-03	2.2E-03	2.5E-03
NMN	9.2E-04	1.3E-03	9.8E-04	7.6E-04	6.6E-04	6.0E-04	7.0E-04	7.8E-04	7.0E-04
Nω-Methylarginine	2.7E-04	3.3E-04	2.3E-04	1.0E-03	9.2E-04	9.3E-04	1.5E-03	1.5E-03	1.4E-03
O-Acetylcarnitine	1.4E-03	1.8E-03	1.6E-03	2.8E-03	3.0E-03	2.3E-03	3.4E-03	3.0E-03	3.1E-03
O-Acetylserine	1.4E-03	1.8E-03	1.7E-03	2.1E-03	2.2E-03	2.0E-03	5.9E-04	5.7E-04	5.3E-04
O-Phosphoserine	7.5E-05	7.8E-05	6.7E-05	2.2E-04	2.0E-04	1.4E-04	8.2E-04	7.5E-04	6.5E-04
Octanoic acid	4.2E-05	5.0E-05	4.3E-05	6.2E-05	3.1E-05	5.1E-05	N.D.	6.3E-05	4.1E-05
Oleic acid	1.9E-02	2.3E-02	2.2E-02	2.0E-02	2.1E-02	1.7E-02	2.3E-03	3.3E-03	2.6E-03
Ophthalmic acid	1.2E-03	1.6E-03	1.5E-03	6.9E-04	5.8E-04	6.4E-04	4.0E-04	4.4E-04	3.7E-04
Ornithine	1.8E-02	2.2E-02	2.1E-02	8.5E-03	1.0E-02	8.7E-03	1.6E-03	1.6E-03	1.5E-03
p-Hydroxybenzoic acid	4.6E-05	8.4E-05	7.6E-05	9.0E-05	1.0E-04	1.2E-04	1.8E-04	1.2E-04	1.4E-04
Palmitic acid	1.4E-02	8.3E-03	1.6E-02	2.7E-02	1.7E-02	1.2E-02	1.4E-02	6.1E-03	1.1E-02
Palmitoleic acid	2.3E-04	2.6E-04	2.5E-04	1.9E-04	2.1E-04	1.6E-04	3.7E-05	5.1E-05	N.D.
Palmitoylcarnitine	3.7E-04	3.2E-04	3.2E-04	8.0E-04	7.3E-04	6.9E-04	5.7E-04	8.3E-04	4.9E-04
Palmitoylethanolamide	1.1E-03	6.5E-04	5.8E-04	1.2E-03	1.1E-03	1.1E-03	1.5E-03	1.3E-03	1.3E-03
Pantothenic acid	5.1E-04	7.1E-04	6.6E-04	6.1E-04	6.0E-04	5.6E-04	6.3E-04	5.6E-04	5.3E-04
Penciclovir	3.0E-05	2.7E-05	3.2E-05	1.7E-05	1.8E-05	1.8E-05	2.2E-05	1.3E-05	2.2E-05
Pentadecanoic acid	1.5E-04	1.1E-04	1.9E-04	2.1E-04	1.1E-04	7.8E-05	8.3E-05	6.1E-05	7.1E-05
Phe	2.4E-02	3.6E-02	3.2E-02	2.2E-02	2.3E-02	2.1E-02	2.7E-02	2.5E-02	2.4E-02
Phosphoenolpyruvic acid	5.4E-04	5.5E-04	7.2E-04	7.8E-04	7.4E-04	7.6E-04	5.8E-04	5.6E-04	4.6E-04
Phosphorylcholine	3.5E-03	5.1E-03	4.3E-03	6.6E-03	6.4E-03	6.6E-03	1.9E-02	1.9E-02	1.7E-02
Phytosphingosine	N.D.	N.D.	8.6E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Picolinic acid	1.7E-04	2.5E-04	2.1E-04	2.6E-04	1.9E-04	2.7E-04	1.7E-04	1.8E-04	1.6E-04
Pipecolic acid	1.0E-04	1.2E-04	1.0E-04	1.8E-04	1.7E-04	1.5E-04	5.6E-04	4.4E-04	5.3E-04
Pro	2.8E-02	3.6E-02	3.4E-02	2.1E-02	2.1E-02	2.0E-02	1.8E-02	1.9E-02	1.7E-02
Propionic acid	8.6E-04	1.2E-03	1.2E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Propionyl CoA_divalent	5.1E-05	8.7E-05	6.4E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Prostaglandin B2	1.2E-04	1.3E-04	9.2E-05	1.7E-04	1.1E-04	2.3E-04	1.6E-04	2.1E-04	1.2E-04
PRPP	4.8E-05	9.2E-05	7.8E-05	3.4E-05	N.D.	N.D.	5.7E-05	4.3E-05	4.5E-05
Putrescine	7.5E-03	9.7E-03	8.9E-03	1.2E-02	1.3E-02	1.2E-02	1.7E-02	1.4E-02	1.5E-02
Pyridoxal	5.6E-05	5.5E-05	6.8E-05	3.4E-05	6.6E-05	4.8E-05	2.5E-05	2.0E-05	1.4E-05
Pyridoxamine 5'-phosphate	7.6E-05	1.1E-04	1.0E-04	7.5E-05	8.1E-05	7.9E-05	7.6E-05	6.0E-05	6.1E-05
Quinic acid	7.2E-05	3.1E-05	N.D.	N.D.	N.D.	3.4E-05	1.1E-04	N.D.	N.D.
Riboflavin	3.8E-04	5.1E-04	7.5E-04	4.5E-04	4.3E-04	4.9E-04	4.0E-04	5.7E-04	4.5E-04
Ribose 5-phosphate	5.5E-05	5.4E-05	7.4E-05	6.7E-05	3.9E-05	7.4E-05	7.7E-05	7.1E-05	5.3E-05
Ribulose 5-phosphate	1.7E-04	2.5E-04	2.3E-04	2.4E-04	2.0E-04	3.2E-04	2.3E-04	1.9E-04	2.0E-04
Ricinoleic acid-1	9.2E-05	8.5E-05	8.6E-05	1.1E-04	1.2E-04	1.7E-04	1.8E-04	2.0E-04	1.4E-04
Ricinoleic acid-2	4.7E-05	3.4E-05	N.D.	1.4E-04	N.D.	8.2E-05	6.3E-05	6.1E-05	7.9E-05
S-Adenosylhomocysteine	2.9E-04	4.5E-04	3.8E-04	1.4E-04	1.3E-04	1.3E-04	4.1E-05	3.7E-05	3.6E-05
S-Adenosylmethionine	2.4E-03	3.5E-03	3.0E-03	1.0E-03	1.2E-03	9.6E-04	4.6E-04	4.3E-04	4.5E-04
S-Methylglutathione	3.7E-05	4.3E-05	3.6E-05	3.1E-05	2.3E-05	2.4E-05	3.0E-05	3.2E-05	3.0E-05
Saccharopine	7.7E-04	1.1E-03	1.0E-03	7.5E-04	8.0E-04	7.7E-04	8.3E-04	8.5E-04	8.3E-04
SDMA	3.2E-05	3.5E-05	3.5E-05	5.8E-05	5.0E-05	5.7E-05	5.7E-05	6.2E-05	4.4E-05
Sedoheptulose 7-phosphate	5.3E-04	8.2E-04	7.8E-04	6.2E-04	6.1E-04	5.9E-04	5.1E-04	4.6E-04	4.7E-04
Ser	1.8E-02	2.4E-02	2.0E-02	2.2E-02	2.3E-02	2.1E-02	3.3E-02	3.1E-02	2.8E-02
Spermidine	1.0E-03	1.3E-03	1.2E-03	1.4E-03	1.6E-03	1.5E-03	1.8E-03	1.6E-03	1.7E-03
Sphinganine	8.2E-04	7.6E-04	7.3E-04	1.2E-03	9.0E-04	9.8E-04	1.4E-03	1.3E-03	6.9E-04
Stearic acid	3.9E-02	2.2E-02	4.4E-02	7.5E-02	4.8E-02	3.5E-02	4.5E-02	1.5E-02	2.7E-02
Stearidonic acid	1.1E-04	1.4E-04	1.5E-04	1.5E-04	1.4E-04	1.3E-04	N.D.	2.4E-05	N.D.
Stearoyl ethanolamide	8.9E-04	N.D.	N.D.	N.D.	N.D.	7.5E-04	9.7E-04	8.5E-04	N.D.
Streptomycin sulfate_+H2O_divalent	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.6E-05	1.7E-05	2.0E-05
Succinic acid	1.1E-02	1.6E-02	1.6E-02	1.4E-02	1.1E-02	1.5E-02	1.0E-02	1.2E-02	8.8E-03
Sulfotyrosine	2.8E-05	3.6E-05	N.D.	6.1E-05	6.5E-05	5.9E-05	5.3E-05	5.7E-05	4.7E-05
Taurochenodeoxycholic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.6E-04	1.3E-04	1.2E-04
Taurocholic acid	8.2E-05	9.3E-05	8.8E-05	2.9E-04	3.4E-04	3.0E-04	2.4E-03	2.5E-03	2.5E-03
Taurodeoxycholic acid	4.5E-05	4.9E-05	4.2E-05	9.9E-05	1.2E-04	1.0E-04	6.8E-04	7.2E-04	8.0E-04
Terephthalic acid	1.1E-04	8.5E-05	1.0E-04	1.1E-04	1.0E-04	1.3E-04	1.3E-04	1.2E-04	1.0E-04
Testosterone	1.2E-04	N.D.	1.7E-04	5.8E-04	1.0E-03	1.3E-03	5.7E-04	2.4E-04	4.0E-04
Testosterone acetate	8.2E-04	5.3E-04	6.1E-04	1.1E-03	7.9E-04	6.4E-04	1.3E-03	1.2E-03	8.9E-04
Thiamine	2.6E-05	4.3E-05	4.3E-05	1.1E-04	1.2E-04	8.8E-05	1.3E-04	1.1E-04	1.1E-04
Thiamine phosphate	2.5E-04	3.7E-04	3.7E-04	4.7E-04	4.2E-04	4.9E-04	3.6E-04	3.4E-04	3.4E-04
Thiaproline	1.2E-04	1.9E-04	3.0E-04	2.2E-04	1.6E-04	2.8E-04	2.3E-04	2.2E-04	1.9E-04
Thr	2.4E-02	3.1E-02	2.9E-02	1.1E-02	1.0E-02	1.1E-02	1.1E-02	1.1E-02	1.1E-02
Thr-Asp	2.2E-05	2.8E-05	2.8E-05	4.9E-05	7.7E-05	5.5E-05	5.4E-05	4.8E-05	5.3E-05
Tiglic acid	2.3E-04	4.4E-04	4.0E-04	3.2E-04	2.7E-04	2.7E-04	1.2E-04	1.0E-04	8.4E-05
trans-Glutaconic acid	9.7E-04	1.4E-03	1.3E-03	8.6E-04	8.2E-04	9.0E-04	3.4E-04	3.6E-04	2.9E-04
Tricosanoic acid	2.4E-05	2.6E-05	1.9E-05	4.8E-05	5.8E-05	4.6E-05	N.D.	N.D.	N.D.
Triethanolamine	2.1E-05	3.2E-05	2.7E-05	3.4E-05	3.1E-05	3.0E-05	3.9E-05	3.2E-05	2.1E-05
Trilaurin	N.D.	4.4E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Trimethylamine N-oxide	2.2E-04	3.4E-04	3.3E-04	2.5E-04	2.6E-04	2.8E-04	1.1E-04	8.4E-05	9.9E-05
Trp	5.9E-03	8.4E-03	7.3E-03	4.4E-03	4.3E-03	4.1E-03	4.5E-03	4.2E-03	4.1E-03
Tyr	1.3E-02	1.8E-02	1.7E-02	6.6E-03	7.6E-03	7.8E-03	6.2E-03	6.8E-03	6.1E-03
Tyr-Arg_divalent	3.3E-05	4.9E-05	5.1E-05	4.6E-05	3.9E-05	3.6E-05	2.3E-05	2.2E-05	1.9E-05
Tyramine	2.3E-04	2.3E-04	2.0E-04	1.1E-04	5.5E-05	4.3E-05	N.D.	N.D.	N.D.
UDP	5.6E-04	6.6E-04	8.3E-04	5.5E-04	5.2E-04	4.8E-04	3.4E-04	3.4E-04	3.2E-04
UDP-glucuronic acid	1.3E-04	1.7E-04	1.5E-04	1.2E-04	1.1E-04	1.3E-04	1.1E-04	9.5E-05	9.6E-05
UMP	1.4E-03	2.1E-03	1.7E-03	2.0E-03	2.1E-03	2.2E-03	2.7E-03	2.2E-03	2.2E-03
Uracil	N.D.	2.2E-04	2.1E-04	2.1E-04	2.5E-04	2.8E-04	2.1E-04	2.1E-04	2.2E-04
Urea	2.1E-02	2.7E-02	2.4E-02	1.3E-02	1.2E-02	1.1E-02	7.7E-03	9.2E-03	6.2E-03
Uric acid	2.6E-03	3.5E-03	3.6E-03	1.4E-03	1.4E-03	1.4E-03	5.9E-03	4.8E-03	4.4E-03
Uridine	3.8E-04	3.8E-04	5.0E-04	7.9E-04	9.3E-04	1.0E-03	8.0E-04	7.3E-04	6.7E-04
Urocanic acid	8.2E-05	1.0E-04	6.0E-05	3.6E-05	4.7E-05	3.7E-05	2.7E-05	3.3E-05	3.0E-05
UTP	5.3E-04	5.0E-04	6.6E-04	2.2E-04	1.8E-04	1.5E-04	1.1E-04	1.8E-04	1.5E-04
Val	4.7E-02	5.9E-02	5.2E-02	1.6E-02	1.6E-02	1.6E-02	2.2E-02	2.2E-02	2.1E-02
Xanthine	5.5E-04	7.5E-04	6.2E-04	6.4E-04	7.3E-04	8.4E-04	2.7E-03	2.5E-03	2.4E-03
β-Ala	1.3E-02	1.7E-02	1.5E-02	5.2E-03	4.3E-03	5.2E-03	4.1E-03	3.7E-03	2.5E-03
β-Ala-Lys	1.4E-04	N.D.	1.7E-04	N.D.	1.9E-04	2.2E-04	1.6E-04	1.1E-04	1.3E-04
β-Hydroxyisovaleric acid	6.8E-05	7.5E-05	8.9E-05	4.4E-05	4.8E-05	5.7E-05	6.3E-05	5.6E-05	5.2E-05
γ-Butyrobetaine	1.7E-04	2.3E-04	1.6E-04	1.7E-04	1.8E-04	1.6E-04	3.0E-04	2.9E-04	2.9E-04
γ-Glu-Cys	2.1E-04	3.3E-04	2.8E-04	2.1E-04	1.8E-04	2.1E-04	1.5E-04	1.6E-04	1.3E-04
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem identifiers	quantitated m/z
1,2-Dipalmitoyl-glycero-3-phosphoethanolamine	445468	692.524
1-Methyladenosine	27476	282.121
1-Pyrroline 5-carboxylic acid	440162	114.055
2'-Deoxyguanosine	187790	268.105
2,6-Diaminopimelic acid	439283	191.103
2-Amino-2-(hydroxymethyl)-1,3-propanediol	6503	122.081
2-Arachidonoylglycerol-1	5282280	379.279
2-Arachidonoylglycerol-2	5282280	379.289
2-Arachidonoylglycerol-3	5282280	379.288
2-Deoxyglucose 6-phosphate	440992	243.028
2-Hydroxy-4-methylvaleric acid	439960	131.073
2-Hydroxybutyric acid	440864	103.041
2-Hydroxyglutaric acid	43	147.031
2-Hydroxytetradecanoic acid	656737	243.200
2-Oxoadipic acid	71	159.031
2-Oxoglutaric acid	51	145.015
2-Oxoisovaleric acid	49	115.042
2-Phosphoglyceric acid	439278	184.987
3',5'-ADP	159296	426.024
3-Amino-2-piperidone	5200225	115.087
3-Aminoisobutyric acid	64956	104.071
3-Hydroxybutyric acid	441	103.041
3-Hydroxypropionic acid	68152	89.026
3-Methyladenine	1673	150.078
3-Phenylpropionic acid	107	149.060
3-Phosphoglyceric acid	439183	184.987
3-Ureidopropionic acid	111	131.047
4-Guanidinobutyric acid	500	146.094
5-Hydroxylysine	3032849	163.109
5-Hydroxytryptophan	439280	221.094
5-Oxoproline	7405	128.036
6-Phosphogluconic acid	91493	275.019
7,8-Dihydrobiopterin	119055	240.109
7-Methylguanine	11361	166.073
Abietic acid-1	10569	303.239
Abietic acid-2	10569	303.233
Abietic acid-3	10569	303.231
Acetyl CoA_divalent	444493	403.557
Acetylcholine	187	146.118
Adenine	190	136.063
Adenosine	60961	268.106
ADMA	123831	203.151
ADP	6022	426.025
Agmatine	199	131.129
Ala	602	91.058
allo-Threonine	99289	120.065
Aminoacetone	215	74.060
AMP	6083	346.058
Aniline	6115	92.051
Anthranilic acid	227	138.056
Arachidic acid	10467	311.298
Arachidonic acid	444899	303.236
Arg	6322	175.120
Ascorbate 2-glucoside	54693473	337.079
Ascorbic acid	54670067	175.026
Asn	236	133.061
Asp	424	134.045
ATP	5957	505.991
Azelaic acid	2266	187.099
Behenic acid	8215	339.330
Benzoic acid	243	121.031
Betaine	247	118.087
Biotin	171548	245.098
Butyrylcarnitine	439829	232.155
Cadaverine	273	103.123
Carboxymethyllysine	123800	205.119
Carnitine	85	162.113
CDP	6132	402.013
CDP-choline	13804	487.102
Cholesterol sulfate	65076	465.307
Cholic acid	221493	407.283
Choline	305	104.108
cis-11,14-Eicosadienoic acid	6439848	307.267
cis-11-Eicosenoic acid	5282768	309.283
cis-4-Hydroxyproline	440014	132.066
cis-5,8,11,14,17-Eicosapentaenoic acid	446284	301.221
cis-8,11,14-Eicosatrienoic acid	5280581	305.252
cis-Aconitic acid	643757	173.010
Citraconic acid	643798	129.020
Citric acid	311	191.021
Citrulline	9750	176.104
CMP	6131	322.047
CoA_divalent	87642	382.553
Coenzyme Q10	5281915	863.690
Creatine	586	132.077
Creatinine	588	114.066
CTP	6176	481.979
Cys	594	122.028
Cys-Gly	439498	179.047
Cystathionine	834	223.076
Cysteine glutathione disulfide	10455148	427.097
Cysteinesulfinic acid	1549098	152.003
Cystine	595	241.032
Cytidine	6175	244.101
Decanoic acid	2969	171.140
Deoxycholic acid	222528	391.289
Diethanolamine	8113	106.087
Dihydroxyacetone phosphate	668	168.992
Diosgenin	99474	415.328
dTMP	9700	321.053
Dyphylline	3182	255.109
Erucic acid	5281116	337.315
Estriol	5756	306.208
Ethanolamine	700	62.061
Ethanolamine phosphate	1015	140.013
FAD_divalent	643975	391.574
FMN	643976	455.099
Formiminoglutamic acid	439233	173.058
Fructose 1,6-diphosphate	172313	338.991
Fructose 6-phosphate	603	259.024
Fumaric acid	444972	115.005
GABA	119	104.071
GDP	8977	442.020
Gln	738	147.077
Glu	611	148.062
Gluconolactone	7027	179.055
Glucosamine 6-sulfuric acid	72361	260.045
Glucose 1-phosphate	65533	259.024
Glucose 6-phosphate	5958	259.024
Glutaric acid	743	131.036
Glutathione (GSH)	124886	308.092
Glutathione (GSSG)_divalent	65359	307.085
Gly	750	76.040
Gly-Asp	97363	191.068
Gly-Gly	11163	133.061
Glyceric acid	439194	105.020
Glycerol	753	93.055
Glycerol 3-phosphate	439162	171.008
Glycerophosphocholine	439285	258.111
Glycochenodeoxycholic acid	12544	448.309
Glycocholic acid	10140	464.306
Glycodeoxycholic acid	3035026	448.310
GMP	6804	362.052
GTP	6830	521.987
Guanine	764	152.059
Guanosine	6802	284.100
Harman	5281404	183.093
Heptanoic acid	8094	129.092
Hexanoic acid	8892	115.077
His	773	156.078
His-Glu	7010583	285.120
Homocitrulline	65072	190.120
Homocysteine	778	136.044
Homocysteinesulfinic acid	161712	166.019
Homoserine	12647	120.065
Homovanillic acid	1738	181.052
Hydroxyproline	5810	132.066
Hypotaurine	107812	110.028
Hypoxanthine	790	137.046
Ile	791	132.103
IMP	8582	347.042
Inosine	6021	269.089
Isobutyrylcarnitine	168379	232.155
Isovalerylcarnitine	6426851	246.170
Kynurenine	846	209.094
Lactic acid	612	89.025
Lauric acid	3893	199.172
Leu	857	132.103
Linoleic acid	5280450	279.236
Linolenic acid	5280934	277.220
Linoleyl ethanolamide	5283446	324.292
Lys	866	147.114
Malic acid	525	133.015
Met	876	150.059
Methionine sulfoxide	158980	166.053
Morpholine	8083	88.076
myo-Inositol 2-phosphate	160886	259.023
Myristic acid	11005	227.204
N-Acetylalanine	88064	130.052
N-Acetylglucosamine 1-phosphate	440272	300.051
N-Acetylglucosamine 6-phosphate	440996	300.051
N-Acetylhistidine	75619	198.089
N-Acetyllysine	92907	189.124
N-Acetylmethionine	448580	190.056
N-Acetylornithine	439232	175.109
N-Acetylputrescine	122356	131.119
N-Acetylserine	65249	148.061
N-Carbamoylaspartic acid	93072	175.037
N-Methylalanine	5288725	104.071
N-Methylglutamic acid	439377	162.076
N1-Acetylspermidine	496	188.177
N5-Ethylglutamine	439378	175.109
N6-Acetyllysine	92832	189.125
N6-Methyllysine	164795	161.129
N8-Acetylspermidine	123689	188.177
NAD+	5893	662.104
NADP+	5886	742.069
NADPH_divalent	5884	371.542
Nicotinamide	936	123.056
Nicotinic acid	938	124.040
NMN	14180	335.065
Nω-Methylarginine	132862	189.136
O-Acetylcarnitine	439756	204.124
O-Acetylserine	99478	148.061
O-Phosphoserine	68841	184.003
Octanoic acid	379	143.109
Oleic acid	445639	281.252
Ophthalmic acid	7018721	290.136
Ornithine	389	133.098
p-Hydroxybenzoic acid	135	137.025
Palmitic acid	985	255.236
Palmitoleic acid	445638	253.220
Palmitoylcarnitine	11953816	400.345
Palmitoylethanolamide	4671	300.293
Pantothenic acid	6613	218.105
Penciclovir	4725	254.125
Pentadecanoic acid	13849	241.220
Phe	994	166.087
Phosphoenolpyruvic acid	1005	166.976
Phosphorylcholine	1014	184.074
Phytosphingosine	122121	318.302
Picolinic acid	1018	124.040
Pipecolic acid	439227	130.087
Pro	614	116.071
Propionic acid	1032	73.030
Propionyl CoA_divalent	92753	410.567
Prostaglandin B2	5280881	335.226
PRPP	7339	388.946
Putrescine	1045	89.108
Pyridoxal	1050	168.067
Pyridoxamine 5'-phosphate	1053	249.065
Quinic acid	6508	191.049
Riboflavin	493570	377.147
Ribose 5-phosphate	439167	229.013
Ribulose 5-phosphate	439184	229.014
Ricinoleic acid-1	643684	297.246
Ricinoleic acid-2	643684	297.246
S-Adenosylhomocysteine	439155	385.130
S-Adenosylmethionine	34755	399.146
S-Methylglutathione	115260	322.106
Saccharopine	160556	277.141
SDMA	169148	203.151
Sedoheptulose 7-phosphate	165007	289.035
Ser	617	106.051
Spermidine	1102	146.166
Sphinganine	91486	302.309
Stearic acid	5281	283.267
Stearidonic acid	5312508	275.205
Stearoyl ethanolamide	27902	328.319
Streptomycin sulfate_+H2O_divalent	19649	300.646
Succinic acid	1110	117.020
Sulfotyrosine	514186	260.026
Taurochenodeoxycholic acid	387316	498.293
Taurocholic acid	46783527	514.288
Taurodeoxycholic acid	92042745	498.292
Terephthalic acid	7489	165.020
Testosterone	6013	289.208
Testosterone acetate	92145	331.230
Thiamine	1130	265.113
Thiamine phosphate	1131	345.079
Thiaproline	9934	134.028
Thr	6288	120.066
Thr-Asp	3280446	235.092
Tiglic acid	125468	99.046
trans-Glutaconic acid	5280498	131.035
Tricosanoic acid	17085	353.346
Triethanolamine	7618	150.113
Trilaurin	10851	656.588
Trimethylamine N-oxide	1145	76.076
Trp	1148	205.098
Tyr	1153	182.082
Tyr-Arg_divalent	123804	169.596
Tyramine	5610	138.092
UDP	6031	402.997
UDP-glucuronic acid	17473	579.030
UMP	6030	323.031
Uracil	1174	113.035
Urea	1176	61.040
Uric acid	1175	167.023
Uridine	6029	245.081
Urocanic acid	736715	139.052
UTP	6133	482.964
Val	1182	118.087
Xanthine	1188	153.041
β-Ala	239	90.056
β-Ala-Lys	440638	218.151
β-Hydroxyisovaleric acid	69362	117.056
γ-Butyrobetaine	134	146.118
γ-Glu-Cys	123938	251.070
METABOLITES_END
#END