#METABOLOMICS WORKBENCH hoshiit_20221012_065613 DATATRACK_ID:3506 STUDY_ID:ST002323 ANALYSIS_ID:AN003791 PROJECT_ID:PR001489
VERSION             	1
CREATED_ON             	October 26, 2022, 11:45 am
#PROJECT
PR:PROJECT_TITLE                 	SETD1A regulates transcriptional pause release of heme biosynthesis genes in
PR:PROJECT_TITLE                 	leukemia
PR:PROJECT_SUMMARY               	Histone methyltransferase SETD1A is critical for acute myeloid leukemia (AML)
PR:PROJECT_SUMMARY               	cell survival, but the molecular mechanism driving SETD1A gene regulation
PR:PROJECT_SUMMARY               	remains elusive. To delineate the role of SETD1A, we utilize a protein degrader
PR:PROJECT_SUMMARY               	technology to induce rapid SETD1A degradation in AML cell lines. SETD1A
PR:PROJECT_SUMMARY               	degradation results in immediate downregulation of transcripts associated with
PR:PROJECT_SUMMARY               	DNA repair and heme biosynthesis pathways. CRISPR-based functional analyses and
PR:PROJECT_SUMMARY               	metabolomics reveal an essential role of SETD1A to maintain mitochondrial
PR:PROJECT_SUMMARY               	respiration in AML cells. These SETD1A targets are enriched in head-to-head
PR:PROJECT_SUMMARY               	(H2H) genes. SETD1A degradation disrupts a non-enzymatic SETD1A domain-dependent
PR:PROJECT_SUMMARY               	cyclin K function, increases the Ser5P RNA polymerase II (RNAP2) at TSS, and
PR:PROJECT_SUMMARY               	induces the promoter-proximal pausing of RNAP2 in a strand-specific manner. This
PR:PROJECT_SUMMARY               	study reveals a non-enzymatic role for SETD1A in transcriptional pause release
PR:PROJECT_SUMMARY               	and provides insight into the mechanism of RNAP2 pausing and its function in
PR:PROJECT_SUMMARY               	cancer.
PR:INSTITUTE                     	Chiba University
PR:LAST_NAME                     	Hoshii
PR:FIRST_NAME                    	Takayuki
PR:ADDRESS                       	1-8-1 Inohana Chuo-ku, Chiba, Chiba, 2608670, Japan
PR:EMAIL                         	hoshiit@chiba-u.jp
PR:PHONE                         	81432262039
#STUDY
ST:STUDY_TITLE                   	SETD1A regulates transcriptional pause release of heme biosynthesis genes in
ST:STUDY_TITLE                   	leukemia
ST:STUDY_SUMMARY                 	Histone methyltransferase SETD1A is critical for acute myeloid leukemia (AML)
ST:STUDY_SUMMARY                 	cell survival, but the molecular mechanism driving SETD1A gene regulation
ST:STUDY_SUMMARY                 	remains elusive. To delineate the role of SETD1A, we utilize a protein degrader
ST:STUDY_SUMMARY                 	technology to induce rapid SETD1A degradation in AML cell lines. SETD1A
ST:STUDY_SUMMARY                 	degradation results in immediate downregulation of transcripts associated with
ST:STUDY_SUMMARY                 	DNA repair and heme biosynthesis pathways. CRISPR-based functional analyses and
ST:STUDY_SUMMARY                 	metabolomics reveal an essential role of SETD1A to maintain mitochondrial
ST:STUDY_SUMMARY                 	respiration in AML cells. These SETD1A targets are enriched in head-to-head
ST:STUDY_SUMMARY                 	(H2H) genes. SETD1A degradation disrupts a non-enzymatic SETD1A domain-dependent
ST:STUDY_SUMMARY                 	cyclin K function, increases the Ser5P RNA polymerase II (RNAP2) at TSS, and
ST:STUDY_SUMMARY                 	induces the promoter-proximal pausing of RNAP2 in a strand-specific manner. This
ST:STUDY_SUMMARY                 	study reveals a non-enzymatic role for SETD1A in transcriptional pause release
ST:STUDY_SUMMARY                 	and provides insight into the mechanism of RNAP2 pausing and its function in
ST:STUDY_SUMMARY                 	cancer.
ST:INSTITUTE                     	Chiba University
ST:LAST_NAME                     	Hoshii
ST:FIRST_NAME                    	Takayuki
ST:ADDRESS                       	1-8-1 Inohana Chuo-ku, Chiba, Chiba, 2608670, Japan
ST:EMAIL                         	hoshiit@chiba-u.jp
ST:PHONE                         	81432262039
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:CELL_STRAIN_DETAILS           	MOLM-13 cells expressing FKBPF36V-tagged SETD1A
#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           	-	1	Condition:DMSO_24h	
SUBJECT_SAMPLE_FACTORS           	-	2	Condition:DMSO_24h	
SUBJECT_SAMPLE_FACTORS           	-	3	Condition:DMSO_24h	
SUBJECT_SAMPLE_FACTORS           	-	4	Condition:dTAG-13_24h	
SUBJECT_SAMPLE_FACTORS           	-	5	Condition:dTAG-13_24h	
SUBJECT_SAMPLE_FACTORS           	-	6	Condition:dTAG-13_24h	
SUBJECT_SAMPLE_FACTORS           	-	7	Condition:DMSO_48h	
SUBJECT_SAMPLE_FACTORS           	-	8	Condition:DMSO_48h	
SUBJECT_SAMPLE_FACTORS           	-	9	Condition:DMSO_48h	
SUBJECT_SAMPLE_FACTORS           	-	10	Condition:dTAG-13_48h	
SUBJECT_SAMPLE_FACTORS           	-	11	Condition:dTAG-13_48h	
SUBJECT_SAMPLE_FACTORS           	-	12	Condition:dTAG-13_48h	
#COLLECTION
CO:COLLECTION_SUMMARY            	Metabolomic profiling was conducted for triplicated DMSO/dTAG-13 treated
CO:COLLECTION_SUMMARY            	leukemia cell extracts via capillary electrophoresis time-of-flight mass
CO:COLLECTION_SUMMARY            	spectrometry (CE-TOFMS) by using Agilent 7100 CE capillary electrophoresis
CO:COLLECTION_SUMMARY            	(Agilent Technologies), the Agilent 6230 LC/MSD TOF system (Agilent
CO:COLLECTION_SUMMARY            	Technologies), an Agilent1100 series binary HPLC pump, and the G1603A Agilent
CO:COLLECTION_SUMMARY            	CE-MS adapter- and G1607A Agilent CE-ESI-MS sprayer kit.
CO:SAMPLE_TYPE                   	Leukemia cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were treated with dTAG-13 for 24 h or 48 h.
TR:TREATMENT_COMPOUND            	dTAG-13
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For anionic metabolite analysis, the original Agilent stainless ESI needle was
SP:SAMPLEPREP_SUMMARY            	replaced with the Agilent G7100-60041 platinum ESI needle. System control and
SP:SAMPLEPREP_SUMMARY            	data acquisition were performed by Agilent MassHunter Workstation, and data
SP:SAMPLEPREP_SUMMARY            	analysis was done by Keio MasterHands software. For cationic metabolite
SP:SAMPLEPREP_SUMMARY            	analysis, separations were carried out in a fused silica capillary (50 µm i.d.
SP:SAMPLEPREP_SUMMARY            	x 100 cm total length) filled with 1 M formic acid as the electrolyte.
SP:SAMPLEPREP_SUMMARY            	Approximately 5 nL of sample solution were injected at 50 mbar for 5 sec and 30
SP:SAMPLEPREP_SUMMARY            	kV of voltage was applied. The capillary temperature was maintained at 20 ºC
SP:SAMPLEPREP_SUMMARY            	and the sample tray was cooled below 5 ºC. Methanol-water (50 % v/v) containing
SP:SAMPLEPREP_SUMMARY            	0.01 µM Hexakis(2,2-difluoroethoxy)phosphazene was delivered as the sheath
SP:SAMPLEPREP_SUMMARY            	liquid at 10 µL/min.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	For cationic metabolite analysis, separations were carried out in a fused silica
CH:CHROMATOGRAPHY_SUMMARY        	capillary (50 µm i.d. x 100 cm total length) filled with 1 M formic acid as the
CH:CHROMATOGRAPHY_SUMMARY        	electrolyte. Approximately 5 nL of sample solution were injected at 50 mbar for
CH:CHROMATOGRAPHY_SUMMARY        	5 sec and 30 kV of voltage was applied. The capillary temperature was maintained
CH:CHROMATOGRAPHY_SUMMARY        	at 20 ºC and the sample tray was cooled below 5 ºC. Methanol-water (50 % v/v)
CH:CHROMATOGRAPHY_SUMMARY        	containing 0.01 µM Hexakis(2,2-difluoroethoxy)phosphazene was delivered as the
CH:CHROMATOGRAPHY_SUMMARY        	sheath liquid at 10 µL/min.
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent 7100 CE
CH:COLUMN_NAME                   	COSMO(+) (chemically coated with cationic polymer) capillary (50 µm i.d. x
CH:COLUMN_NAME                   	105cm total length) (Nacalai Tesque, Kyoto, Japan)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6230 TOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Electrospray ionization (ESI)-time-of-flight mass spectrometry (TOFMS) was
MS:MS_COMMENTS                   	conducted in the positive ion mode and the capillary voltage was set at 4,000V.
MS:MS_COMMENTS                   	A flow rate of heated dry nitrogen gas (heater temperature 300 ºC) was
MS:MS_COMMENTS                   	maintained at 7 psig. In TOFMS, the fragmentor-, skimmer-, and Oct RFV voltage
MS:MS_COMMENTS                   	was set at 75 V, 50 V, and 500V, respectively. Automatic recalibration of each
MS:MS_COMMENTS                   	acquired spectrum was performed using reference masses of reference standards.
MS:MS_COMMENTS                   	The 13C isotopic ion of a protonated methanol dimer ([2MeOH+H]+, m/z 66.0631)
MS:MS_COMMENTS                   	and Hexakis(2,2-difluoroethoxy)phosphazene ([M+H]+, m/z 622.0290) provided the
MS:MS_COMMENTS                   	lock mass for exact mass measurements.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	fmol/cell
MS_METABOLITE_DATA_START
Samples	1	2	3	4	5	6	7	8	9	10	11	12
Factors	Condition:DMSO_24h	Condition:DMSO_24h	Condition:DMSO_24h	Condition:dTAG-13_24h	Condition:dTAG-13_24h	Condition:dTAG-13_24h	Condition:DMSO_48h	Condition:DMSO_48h	Condition:DMSO_48h	Condition:dTAG-13_48h	Condition:dTAG-13_48h	Condition:dTAG-13_48h
Urea	0.68	0.77	0.83	0.74	0.59	0.86	0.69	0.85	0.79	0.70	0.58	0.91
Pyrazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Aminopropionitrile	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methylguanidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isobutylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1,3-Diaminopropane	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gly	1.5	1.4	1.6	1.6	1.5	1.6	1.3	1.8	1.8	1.2	1.7	1.4
Trimethylamine N-oxide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isopropanolamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hydroxyurea	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Trimethylsulfonium	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isoamylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Putrescine(1,4-Butanediamine)	0.0061	0.011	0.0041	0.0058	0.0063	0.0041	0.0087	0.0059	0.0056	0.0045	0.0033	0.0044
beta-Ala	0.14	0.12	0.16	0.18	0.14	0.17	0.13	0.16	0.17	0.12	0.17	0.14
Ala	2.5	2.2	2.9	2.5	2.3	2.6	2.1	3.2	3.3	1.5	2.2	1.9
Sarcosine	0.0089	0.015	0.011	0.018	0.014	0.015	0.014	0.013	0.015	0.012	0.016	0.017
3-Aminopropane-1,2-diol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Aniline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Hydroxymethylimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methyl-2-pyrrolidinone	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cyclohexylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Aminocyclopropane-1-carboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Betaine aldehyde	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Spermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hexylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cadaverine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GABA	0.035	0.039	0.030	0.036	0.036	0.040	0.023	0.046	0.033	0.039	0.042	0.035
3-Aminoisobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2AB	0.030	0.030	0.042	0.040	0.037	0.034	0.039	0.034	0.038	0.033	0.043	0.040
N-Methylalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N,N-Dimethylglycine	0.033	0.047	0.028	0.060	0.030	0.027	0.041	0.031	0.035	0.034	0.022	0.034
Choline	0.041	0.052	0.045	0.057	0.054	0.072	0.062	0.052	0.051	0.059	0.090	0.075
2,3-Diaminopropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ser	0.12	0.12	0.075	0.081	0.064	0.082	0.062	0.092	0.082	0.084	0.058	0.099
Diethanolamine	0.53	0.90	0.62	0.40	1.0	0.43	0.53	0.65	0.53	0.59	0.42	0.53
N-Methylaniline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
beta-Ala-Lys	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hypotaurine	0.17	0.20	0.24	0.23	0.20	0.23	0.16	0.21	0.25	0.15	0.25	0.22
2-Aminophenol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cytosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Histamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Uracil	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Carnosine	0.0011	N.D.	0.0016	0.0014	0.0014	0.0019	N.D.	N.D.	N.D.	N.D.	0.0026	N.D.
Creatinine	0.012	0.012	0.016	0.015	0.012	0.013	0.014	0.013	0.015	0.013	0.013	0.012
Muscimol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
beta-Cyanoalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dihydrouracil	143	137	136	154	147	121	134	171	109	145	136	135
Pro	1.1	0.99	1.3	1.4	1.3	1.5	0.94	1.3	1.5	1.4	2.3	1.9
Guanidinoacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Aminovalerate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Val	0.13	0.11	0.13	0.14	0.14	0.17	0.11	0.13	0.14	0.16	0.24	0.20
Betaine	0.13	0.11	0.081	0.15	0.092	0.097	0.18	0.11	0.10	0.086	0.090	0.087
Benzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,4-Diaminobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Amino-3-hydroxybutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homoserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Alpha-Methylserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Thr	0.54	0.52	0.61	0.66	0.56	0.71	0.47	0.66	0.72	0.54	0.79	0.70
Purine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Anserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homocarnosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzamidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cys	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenethylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
alpha-Methylbenzylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,4-Dimethylaniline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isonicotinamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nicotinamide	0.0096	0.018	0.015	0.012	0.017	0.015	0.020	0.016	0.012	0.011	0.021	0.014
Picolinamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1-Acetylspermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Chloroalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Taurine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Methylcytosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methylhistamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Imidazole-4-acetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Thymine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Melamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Amino-1-cyclopentanecarboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pipecolate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Metformin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Octylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylputrescine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Agmatine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hydroxyproline	1.2	1.1	1.3	1.3	1.2	1.3	1.0	1.5	1.5	0.91	1.4	1.2
5-Aminolevulinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Creatine	0.60	0.56	0.63	0.75	0.67	0.71	0.51	0.71	0.74	0.59	0.86	0.75
6-Aminohexanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
beta-Leucine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ile	0.37	0.34	0.41	0.47	0.43	0.51	0.32	0.44	0.47	0.43	0.66	0.56
Leu	0.34	0.31	0.36	0.41	0.39	0.45	0.29	0.41	0.40	0.41	0.64	0.53
Bis(3-aminopropyl)amine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gly-Gly	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Asn	2.3	2.1	2.7	2.5	2.4	2.7	2.0	2.8	3.0	2.0	2.9	2.5
Ornithine	0.071	0.076	0.070	0.081	0.075	0.087	0.058	0.075	0.072	0.074	0.10	0.10
Asp	0.27	0.29	0.32	0.34	0.29	0.34	0.27	0.37	0.38	0.28	0.37	0.31
2-Aminobenzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homocysteine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adenine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hypoxanthine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methylnicotinamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
p-Aminobenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Trigonelline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Anthranilate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenylethanolamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tyramine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Urocanate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
6-Hydroxynicotinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tropinone	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Histidinol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tropine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ectoine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Methyl-5-thiazoleethanol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Proline betaine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1,N12-Diacetylspermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
gamma-Guanidinobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Acetylcholine	0.0011	0.0015	N.D.	0.0018	N.D.	N.D.	0.0016	N.D.	N.D.	N.D.	N.D.	N.D.
gamma-Butyrobetaine	0.0059	0.0057	0.0049	0.0064	0.0049	0.0036	0.0053	0.0048	0.0041	0.0035	0.0057	0.0053
Lysinamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Spermidine	0.0039	N.D.	0.0020	0.0030	0.0023	0.0040	0.0016	0.0044	0.0031	N.D.	N.D.	0.0025
Gln	0.048	0.057	0.074	0.15	0.13	0.20	0.060	0.099	0.12	0.56	1.1	0.81
5,6-Dimethylbenzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Lys	0.038	0.040	0.036	0.049	0.050	0.059	0.033	0.037	0.033	0.060	0.094	0.088
Trientine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glu	3.8	3.5	4.6	5.6	4.8	5.6	3.2	5.0	5.5	5.8	8.9	7.3
O-Acetylserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nornicotine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Met	0.10	0.097	0.12	0.12	0.11	0.13	0.087	0.11	0.13	0.12	0.18	0.15
3-Methyladenine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
6-Methylaminopurine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Guanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Amantadine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Xanthine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Aminosalicylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxyanthranilate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dopamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-(beta-Acetylaminoethyl)imidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pseudopelletierine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
His	0.20	0.21	0.24	0.25	0.23	0.25	0.19	0.23	0.25	0.20	0.31	0.26
beta-Imidazolelactate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ibotenate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Allantoin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Indole-3-acetaldehyde	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Betonicine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylvaline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ala-Ala	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tryptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
alpha-Aminoadipate	0.0067	0.0065	0.0092	0.012	0.0072	0.0093	0.0077	0.0079	0.0093	0.010	0.016	0.013
N-Methylglutamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Indole-3-ethanol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Carnitine	0.017	0.014	0.015	0.018	0.015	0.019	0.016	0.020	0.019	0.019	0.023	0.020
2-Deoxystreptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Hydroxylysine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nicotine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
S-Methylmethionine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methionine sulfoxide	0.018	0.022	0.022	0.026	0.020	0.025	0.013	0.019	0.022	0.016	0.024	0.018
7-Methylguanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Methylguanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phe	0.10	0.10	0.11	0.12	0.11	0.14	0.091	0.12	0.12	0.12	0.18	0.16
Taurocyamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxal	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Methoxytyramine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Synephrine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Noradrenaline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Methylhistidine	0.019	0.019	0.023	0.026	0.023	0.024	0.017	0.025	0.026	0.018	0.027	0.021
Indole-3-acetamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylornithine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-gamma-Ethylglutamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Arg	0.87	0.78	0.97	1.0	1.0	1.1	0.74	1.0	1.0	0.91	1.3	1.2
Gramine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-omega-Methyltryptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Guanidinosuccinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Indole-3-acetate	0.053	0.085	0.064	0.067	0.064	0.065	0.066	0.065	0.073	0.052	0.070	0.062
2-Guanidinobenzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Citrulline	0.0051	0.0062	0.0051	0.0054	0.0045	0.0027	0.0034	0.0050	0.0049	0.0069	0.0037	0.0061
Canavanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Serotonin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Alliin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cys-Gly	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Xanthopterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Mannosamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glucosamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
n-Butyl a-Picolinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methionine sulfoximine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tyr	0.25	0.23	0.26	0.29	0.27	0.30	0.22	0.27	0.27	0.25	0.36	0.32
Harman	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phosphorylcholine	2.0	2.0	2.3	2.0	1.8	2.1	1.7	2.6	2.6	1.8	2.7	2.2
Epinephrine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-alpha,N-alpha-Dimethylhistidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N8-Acetylspermidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1-Acetylspermidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gly-Leu	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-epsilon-Acetyllysine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N6,N6,N6-Trimethyllysine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Castanospermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Methoxytryptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Hydroxyindoleacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
SAH	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glucosaminate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
DOPA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylhistidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
SAM+	0.022	0.019	0.023	0.025	0.023	0.027	0.019	0.027	0.025	0.024	0.031	0.029
Arginine ethyl ester	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ADMA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
SDMA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Acetylcarnitine	0.014	0.010	0.0097	0.012	0.0090	0.0081	0.010	0.014	0.012	0.0073	0.0075	0.0073
Trp	0.043	0.043	0.042	0.052	0.047	0.053	0.037	0.047	0.046	0.047	0.075	0.063
5-Methoxyindoleacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Kynurenine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteine-glutathione disulphide	0.072	0.039	0.038	0.066	0.032	0.056	0.051	0.043	0.041	0.13	0.13	0.050
Desthiobiotin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Succinylhomoserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-Zeatin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Hydroxytryptophan	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosamine	0.034	0.051	0.040	0.066	0.040	0.052	N.D.	0.052	N.D.	N.D.	0.061	0.054
Cystathionine	0.10	0.087	0.13	0.12	0.11	0.12	0.10	0.13	0.12	0.073	0.11	0.10
3-Hydroxykynurenine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2'-Deoxycytidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1,N8-Diacetylspermidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
gamma-Glu-2AB	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Melatonin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Sepiapterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
7,8-Dihydrobiopterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cystine	N.D.	N.D.	N.D.	N.D.	N.D.	0.0036	N.D.	0.0046	N.D.	0.012	0.0071	N.D.
5-Methyl-2'-deoxycytidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Thymidine	0.21	0.47	0.39	0.26	0.45	0.46	0.25	0.25	0.41	0.27	0.35	0.38
Cytidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Uridine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Octopine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxamine 5'-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
gamma-Glu-cys	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Muramate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5'-Deoxyadenosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Purine riboside	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2'-Deoxyinosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
7,8-Dihydroneopterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycerophosphorylcholine	0.13	0.13	0.14	0.12	0.13	0.15	0.13	0.16	0.15	0.098	0.12	0.13
Thiamine	0.0021	0.0025	0.0029	0.0043	0.0035	0.0034	0.0025	0.0034	0.0027	0.0031	0.0046	0.0041
N6-Methyl-2'-deoxyadenosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adenosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2'-Deoxyguanosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homocystine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Inosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glu-Glu	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Saccharopine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methyladenosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Guanosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Xanthosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ophthalmate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Argininosuccinate	0.083	0.071	0.087	0.079	0.096	0.092	0.075	0.11	0.090	0.064	0.099	0.076
5-Methylthioadenosine	0.0036	0.0038	0.0053	0.0044	0.0041	0.0049	0.0027	0.0068	0.0041	0.0033	0.0068	0.0055
Glutathione(ox)	0.66	0.64	0.76	0.74	0.67	0.83	0.60	0.85	0.87	0.48	0.87	0.72
N-alpha-Benzenolarginine ethylester	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Iodotyrosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glutathione(red)	0.060	0.092	0.099	0.079	0.14	0.081	0.070	0.10	0.094	0.063	0.091	0.084
Phe-Phe	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
AICAR	0.11	0.13	0.14	0.22	0.21	0.24	0.12	0.17	0.16	0.19	0.26	0.22
Thiamine monophosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tetrahydropalmatine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
TRH	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Riboflavin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
S-Lactoylglutathione	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Leu-Leu-Tyr	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3,5-Diiodo-tyrosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Methyltetrahydrofolate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3,3',5-Triiodothyronine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
NMN	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Ave m/z	Ave CorMT
Urea	61.0400	25.60
Pyrazole	69.0451	9.50
3-Aminopropionitrile	71.0612	8.73
Methylguanidine	74.0718	8.49
Isobutylamine	74.0970	9.66
1,3-Diaminopropane	75.0926	6.15
Gly	76.0403	11.20
Trimethylamine N-oxide	76.0767	9.03
Isopropanolamine	76.0765	9.57
Hydroxyurea	77.0347	26.33
Trimethylsulfonium	77.0428	8.04
Cysteamine	78.0375	8.80
Isoamylamine	88.1128	10.13
Putrescine(1,4-Butanediamine)	89.1075	6.55
beta-Ala	90.0553	9.98
Ala	90.0559	12.11
Sarcosine	90.0555	12.64
3-Aminopropane-1,2-diol	92.0710	10.00
Aniline	94.0656	9.79
4-Hydroxymethylimidazole	99.0556	9.52
1-Methyl-2-pyrrolidinone	100.0762	26.27
Cyclohexylamine	100.1127	10.44
1-Aminocyclopropane-1-carboxylate	102.0554	11.91
Betaine aldehyde	102.0905	10.12
Spermine	102.1167	6.23
Hexylamine	102.1284	10.51
Cadaverine	103.1236	6.92
GABA	104.0708	10.43
3-Aminoisobutyrate	104.0711	10.61
2AB	104.0708	12.86
N-Methylalanine	104.0710	13.63
N,N-Dimethylglycine	104.0708	14.41
Choline	104.1072	9.38
2,3-Diaminopropionate	105.0661	9.72
Ser	106.0498	13.26
Diethanolamine	106.0867	10.38
N-Methylaniline	108.0814	10.06
beta-Ala-Lys	109.5799	9.21
Hypotaurine	110.0272	22.57
2-Aminophenol	110.0605	10.59
Cytosine	112.0509	9.87
Histamine	112.0872	6.64
Uracil	113.0344	26.38
Carnosine	114.0611	9.25
Creatinine	114.0664	9.94
Muscimol	115.0503	10.51
beta-Cyanoalanine	115.0501	18.14
Dihydrouracil	115.0385	26.40
Pro	116.0712	14.27
Guanidinoacetate	118.0611	11.10
5-Aminovalerate	118.0866	10.86
Val	118.0866	13.33
Betaine	118.0864	14.81
Benzimidazole	119.0612	9.76
2,4-Diaminobutyrate	119.0818	9.41
4-Amino-3-hydroxybutyrate	120.0656	10.95
Homoserine	120.0657	13.38
Alpha-Methylserine	120.0657	13.74
Thr	120.0656	13.90
Purine	121.0517	10.94
Anserine	121.0698	9.35
Homocarnosine	121.0697	9.44
Benzamidine	121.0766	10.38
Cys	122.0277	14.85
Benzamide	122.0584	26.27
Phenethylamine	122.0969	10.49
alpha-Methylbenzylamine	122.0970	10.81
2,4-Dimethylaniline	122.0970	11.00
Isonicotinamide	123.0556	9.96
Nicotinamide	123.0559	10.05
Picolinamide	123.0556	13.67
N1-Acetylspermine	123.1218	7.72
3-Chloroalanine	124.0161	16.77
Taurine	126.0220	26.37
5-Methylcytosine	126.0666	10.55
1-Methylhistamine	126.1033	6.84
Imidazole-4-acetate	127.0505	10.83
Thymine	127.0510	26.65
Melamine	127.0730	10.32
1-Amino-1-cyclopentanecarboxylate	130.0869	12.81
Pipecolate	130.0868	13.64
Metformin	130.1089	7.79
Octylamine	130.1598	11.29
N-Acetylputrescine	131.1183	11.38
Agmatine	131.1297	7.16
Hydroxyproline	132.0660	15.71
5-Aminolevulinate	132.0661	10.80
Creatine	132.0773	11.91
6-Aminohexanoate	132.1025	11.27
beta-Leucine	132.1026	11.73
Ile	132.1024	13.56
Leu	132.1024	13.69
Bis(3-aminopropyl)amine	132.1503	6.08
Gly-Gly	133.0632	11.27
Asn	133.0610	13.85
Ornithine	133.0972	9.32
Asp	134.0450	15.13
2-Aminobenzimidazole	134.0719	10.18
Homocysteine	136.0431	13.87
Adenine	136.0625	10.32
Hypoxanthine	137.0460	14.55
1-Methylnicotinamide	137.0717	9.99
p-Aminobenzoate	138.0550	12.87
Trigonelline	138.0551	13.85
Anthranilate	138.0552	14.00
Phenylethanolamine	138.0913	11.03
Tyramine	138.0916	11.16
Urocanate	139.0527	11.17
6-Hydroxynicotinate	140.0345	27.18
Tropinone	140.1075	10.27
Histidinol	142.0979	7.37
Tropine	142.1236	10.87
Ectoine	143.0818	12.62
4-Methyl-5-thiazoleethanol	144.0484	10.85
Proline betaine	144.1022	15.14
N1,N12-Diacetylspermine	144.1274	10.27
gamma-Guanidinobutyrate	146.0930	11.16
Acetylcholine	146.1209	10.33
gamma-Butyrobetaine	146.1183	10.95
Lysinamide	146.1293	7.84
Spermidine	146.1641	6.31
Gln	147.0764	14.20
5,6-Dimethylbenzimidazole	147.0925	10.82
Lys	147.1129	9.41
Trientine	147.1608	5.86
Glu	148.0617	14.42
O-Acetylserine	148.0609	16.40
Nornicotine	149.1077	7.17
Met	150.0585	14.17
3-Methyladenine	150.0778	10.52
6-Methylaminopurine	150.0776	11.00
Guanine	152.0567	11.18
Amantadine	152.1444	11.58
Xanthine	153.0404	23.96
4-Aminosalicylate	154.0501	16.71
3-Hydroxyanthranilate	154.0502	14.29
Dopamine	154.0868	11.70
4-(beta-Acetylaminoethyl)imidazole	154.0979	11.36
Pseudopelletierine	154.1232	10.70
His	156.0768	9.93
beta-Imidazolelactate	157.0625	11.86
Ibotenate	159.0403	22.68
Allantoin	159.0507	26.41
Indole-3-acetaldehyde	160.0727	26.40
Betonicine	160.0972	16.99
N-Acetylvaline	160.0973	27.23
Ala-Ala	161.0926	12.39
Tryptamine	161.1080	11.20
alpha-Aminoadipate	162.0755	14.46
N-Methylglutamate	162.0763	16.42
Indole-3-ethanol	162.0913	26.62
Carnitine	162.1127	11.47
2-Deoxystreptamine	163.1082	8.30
5-Hydroxylysine	163.1081	9.73
Nicotine	163.1240	7.38
Pterin	164.0571	13.52
S-Methylmethionine	164.0739	9.92
Methionine sulfoxide	166.0538	15.50
7-Methylguanine	166.0726	11.09
3-Methylguanine	166.0726	11.29
Phe	166.0867	14.60
Taurocyamine	168.0497	26.64
Pyridoxal	168.0659	11.78
3-Methoxytyramine	168.1024	11.87
Synephrine	168.1025	12.02
Pyridoxamine	169.0981	8.19
Pyridoxine	170.0819	11.61
Noradrenaline	170.0817	12.12
3-Methylhistidine	170.0925	10.17
Indole-3-acetamide	175.0854	26.57
N-Acetylornithine	175.1083	12.77
N-gamma-Ethylglutamine	175.1082	15.07
Arg	175.1198	9.70
Gramine	175.1238	11.33
N-omega-Methyltryptamine	175.1238	11.56
Guanidinosuccinate	176.0667	13.42
Indole-3-acetate	176.0729	26.56
2-Guanidinobenzimidazole	176.0937	11.04
Citrulline	176.1026	14.56
Canavanine	177.0988	10.06
Serotonin	177.1023	11.78
Alliin	178.0532	18.12
Cys-Gly	179.0488	12.33
Xanthopterin	180.0516	16.99
Mannosamine	180.0869	12.24
Glucosamine	180.0866	12.39
n-Butyl a-Picolinate	180.1028	13.79
Methionine sulfoximine	181.0649	11.35
Tyr	182.0815	14.92
Harman	183.0929	11.56
Phosphorylcholine	184.0735	25.05
Epinephrine	184.0972	12.44
N-alpha,N-alpha-Dimethylhistidine	184.1088	11.19
N8-Acetylspermidine	188.1768	8.81
N1-Acetylspermidine	188.1770	8.71
Gly-Leu	189.1244	12.95
N-epsilon-Acetyllysine	189.1241	15.02
N6,N6,N6-Trimethyllysine	189.1608	9.79
Castanospermine	190.1080	12.25
5-Methoxytryptamine	191.1187	11.81
5-Hydroxyindoleacetate	192.0622	26.86
SAH	193.0700	11.74
Glucosaminate	196.0816	15.58
DOPA	198.0763	15.30
N-Acetylhistidine	198.0880	13.07
SAM+	200.0775	9.70
Arginine ethyl ester	203.1519	8.51
ADMA	203.1514	10.40
SDMA	203.1513	10.56
o-Acetylcarnitine	204.1227	12.14
Trp	205.0973	14.51
5-Methoxyindoleacetate	206.0814	26.60
Kynurenine	209.0931	13.12
Cysteine-glutathione disulphide	214.0532	15.25
Desthiobiotin	215.1386	26.73
o-Succinylhomoserine	220.0816	27.38
trans-Zeatin	220.1202	12.85
5-Hydroxytryptophan	221.0926	14.88
N-Acetylglucosylamine	221.1136	13.21
N-Acetylglucosamine	222.0888	26.54
Cystathionine	223.0754	13.17
3-Hydroxykynurenine	225.0879	12.93
2'-Deoxycytidine	228.0984	12.58
N1,N8-Diacetylspermidine	230.1878	13.61
gamma-Glu-2AB	233.1138	16.28
Melatonin	233.1286	26.52
Sepiapterin	238.0939	22.50
7,8-Dihydrobiopterin	240.1095	14.45
Cystine	241.0314	14.48
5-Methyl-2'-deoxycytidine	242.1146	13.00
Thymidine	243.1182	26.70
Cytidine	244.0937	12.88
Uridine	245.0801	26.60
Octopine	247.1407	14.16
Pyridoxamine 5'-phosphate	249.0641	13.84
gamma-Glu-cys	251.0701	16.62
Muramate	252.1084	14.45
5'-Deoxyadenosine	252.1100	12.90
Purine riboside	253.0941	16.36
2'-Deoxyinosine	253.0928	22.45
7,8-Dihydroneopterin	256.1027	14.63
Glycerophosphorylcholine	258.1105	26.15
Thiamine	265.1128	9.06
N6-Methyl-2'-deoxyadenosine	266.1262	13.31
Adenosine	268.1051	13.12
2'-Deoxyguanosine	268.1046	15.04
Homocystine	269.0628	12.81
Inosine	269.0885	23.95
Glu-Glu	277.1040	14.37
Saccharopine	277.1404	14.19
1-Methyladenosine	282.1211	13.24
Guanosine	284.0999	16.23
Xanthosine	285.0835	25.49
Ophthalmate	290.1358	17.07
Argininosuccinate	291.1310	12.58
5-Methylthioadenosine	298.0973	13.40
Glutathione(ox)	307.0861	15.88
N-alpha-Benzenolarginine ethylester	307.1784	13.93
3-Iodotyrosine	307.9787	15.73
Glutathione(red)	308.1027	17.12
Phe-Phe	313.1565	14.42
AICAR	339.0717	26.80
Thiamine monophosphate	345.0793	14.20
Tetrahydropalmatine	356.1872	14.65
TRH	363.1793	14.23
Riboflavin	377.1470	26.51
S-Lactoylglutathione	380.1132	17.71
Leu-Leu-Tyr	408.2519	15.57
3,5-Diiodo-tyrosine	433.8760	16.33
5-Methyltetrahydrofolate	460.1955	15.50
3,3',5-Triiodothyronine	651.7976	18.03
NMN	335.0647	25.26
METABOLITES_END
#END