#METABOLOMICS WORKBENCH mitchelldv_20250205_085350 DATATRACK_ID:5594 STUDY_ID:ST003712 ANALYSIS_ID:AN006092 PROJECT_ID:PR002661
VERSION             	1
CREATED_ON             	September 25, 2025, 9:44 am
#PROJECT
PR:PROJECT_TITLE                 	ndufs2-/- mitochondrial Leigh syndrome zebrafish model has shortened lifespan,
PR:PROJECT_TITLE                 	morphologic anomalies, and altered one-carbon metabolism
PR:PROJECT_SUMMARY               	Targeted metabolomics (LC-MS/MS) on zebrafish larvae samples from a novel human
PR:PROJECT_SUMMARY               	Primary Mitochondrial Disease (PMD) Complex I (CI) deficiency model generated by
PR:PROJECT_SUMMARY               	introducing a deletion to the NDUFS2 gene using CRISPR/Cas9 technology. Healthy
PR:PROJECT_SUMMARY               	zebrafish larvae were to test for differences in metabolite concentrations
PR:PROJECT_SUMMARY               	between healthy and diseased larvae.
PR:INSTITUTE                     	Children's Hospital of Philadelphia
PR:LABORATORY                    	Mitochondrial Medicine Research Group
PR:LAST_NAME                     	Falk
PR:FIRST_NAME                    	Marni
PR:ADDRESS                       	3615 Civic Center Blvd, Philadephia PA, 19104
PR:EMAIL                         	falkm@chop.edu
PR:PHONE                         	267-426-4961
#STUDY
ST:STUDY_TITLE                   	ndufs2-/- mitochondrial Leigh syndrome zebrafish model has shortened lifespan,
ST:STUDY_TITLE                   	morphologic anomalies, and altered one-carbon metabolism
ST:STUDY_SUMMARY                 	Mitochondrial complex I (CI) deficiency is a common biochemical pathophysiology
ST:STUDY_SUMMARY                 	underlying Leigh syndrome spectrum (LSS), which manifests with progressive
ST:STUDY_SUMMARY                 	multi-system dysfunction, lactic acidemia, and early mortality. To facilitate
ST:STUDY_SUMMARY                 	future high-throughput screening of therapeutic candidates for CI deficient LSS,
ST:STUDY_SUMMARY                 	we used CRISPR/Cas9 to generate an ndufs2-/- 16 bp deletion zebrafish strain.
ST:STUDY_SUMMARY                 	ndufs2-/- larvae exhibit markedly reduced survival, severe neuromuscular
ST:STUDY_SUMMARY                 	dysfunction including impaired swimming capacity, multiple morphologic
ST:STUDY_SUMMARY                 	malformations, reduced growth, hepatomegaly, uninflated swim bladder, yolk
ST:STUDY_SUMMARY                 	retention, small intestines, and small eyes and pupils with abnormal retinal
ST:STUDY_SUMMARY                 	ganglion cells. Transcriptome profiling of ndufs2-/- larvae revealed
ST:STUDY_SUMMARY                 	dysregulation of the electron transport chain, the TCA cycle, fatty acid
ST:STUDY_SUMMARY                 	beta-oxidation, and one-carbon metabolism. Similar transcriptomic profiles were
ST:STUDY_SUMMARY                 	observed in ndufs2-/- missense mutant C. elegans (gas-1(fc21)) and two human
ST:STUDY_SUMMARY                 	CI-disease fibroblast cell lines stressed in galactose media. ndufs2-/-
ST:STUDY_SUMMARY                 	zebrafish had 80% reduced CI enzyme activity, and unbiased metabolomic profiling
ST:STUDY_SUMMARY                 	showed increased lactate, TCA cycle intermediates, and acyl-carnitine species.
ST:STUDY_SUMMARY                 	One-carbon metabolism associated pathway alterations appear to contribute to
ST:STUDY_SUMMARY                 	cellular pathophysiology, where folic acid treatment rescued the growth defect
ST:STUDY_SUMMARY                 	and hepatomegaly in ndufs2-/- larvae. This ndufs2-/- zebrafish knockout model
ST:STUDY_SUMMARY                 	exhibits severe CI deficiency and recapitulates central LSS phenotypes enabling
ST:STUDY_SUMMARY                 	future studies of CI disease mechanisms and therapeutic candidates.
ST:INSTITUTE                     	Children's Hospital of Philadelphia
ST:LAST_NAME                     	Falk
ST:FIRST_NAME                    	Marni
ST:ADDRESS                       	3615 Civic Center Blvd, Philadelphia PA, 19104
ST:EMAIL                         	falkm@chop.edu
ST:PHONE                         	267-426-4961
#SUBJECT
SU:SUBJECT_TYPE                  	Fish
SU:SUBJECT_SPECIES               	Danio rerio
SU:TAXONOMY_ID                   	7955
#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           	-	A1	Sample source:Zebra fish larvae | Genotype:Wild-type	RAW_FILE_NAME(Raw file name)=A1.raw
SUBJECT_SAMPLE_FACTORS           	-	A2	Sample source:Zebra fish larvae | Genotype:Wild-type	RAW_FILE_NAME(Raw file name)=A2.raw
SUBJECT_SAMPLE_FACTORS           	-	A3	Sample source:Zebra fish larvae | Genotype:Wild-type	RAW_FILE_NAME(Raw file name)=A3.raw
SUBJECT_SAMPLE_FACTORS           	-	N1	Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-)	RAW_FILE_NAME(Raw file name)=N1.raw
SUBJECT_SAMPLE_FACTORS           	-	N2	Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-)	RAW_FILE_NAME(Raw file name)=N2.raw
SUBJECT_SAMPLE_FACTORS           	-	N3	Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-)	RAW_FILE_NAME(Raw file name)=N3.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Twenty zebrafish larvae at 7 days post fertilization (dpf) were pooled and flash
CO:COLLECTION_SUMMARY            	frozen per sample, with three samples per condition. 300 µL of ice cold 80:20
CO:COLLECTION_SUMMARY            	methanol:water was added to the frozen fish, then tissue was homogenized with a
CO:COLLECTION_SUMMARY            	motorized pestle.
CO:SAMPLE_TYPE                   	Fish larvae
#TREATMENT
TR:TREATMENT_SUMMARY             	No additional treatment. This is a genotype study. The cri4-ndufs2-/- mutant
TR:TREATMENT_SUMMARY             	line was generated at the Children’s Hospital of Philadelphia (CHOP) Zebrafish
TR:TREATMENT_SUMMARY             	Aquatics Core using CRISPR/Cas9 gene editing. A sgRNA targeting ndufs2
TR:TREATMENT_SUMMARY             	(gttcttccagatacgattatTGG) was injected into AB WT embryos at the 1-cell stage
TR:TREATMENT_SUMMARY             	and animals were grown to adulthood to generate the F0 generation. Offspring of
TR:TREATMENT_SUMMARY             	the F0 generation were confirmed by polymerase chain reaction (PCR) and Sanger
TR:TREATMENT_SUMMARY             	sequencing. A 16 bp deletion was confirmed (AATCGTATCTGGAAGA) in exon 8 of
TR:TREATMENT_SUMMARY             	ndufs2 resulting in a frameshift mutation starting at amino acid 286 and a
TR:TREATMENT_SUMMARY             	premature stop codon at amino acid 313. As this truncation eliminates the 4Fe-4S
TR:TREATMENT_SUMMARY             	binding site (AAs 326-347), it was anticipated to disrupt the activity of CI.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The sample underwent three freeze-thaw cycles between liquid nitrogen and 37oC.
SP:SAMPLEPREP_SUMMARY            	The sample was vortexed for 1 min and centrifuged at 20,160×g for 15 min at
SP:SAMPLEPREP_SUMMARY            	4oC. Protein quantification was performed on the supernatant using the Pierce
SP:SAMPLEPREP_SUMMARY            	BCA kit. A volume equivalent to 10 µg of protein was transferred to a new tube
SP:SAMPLEPREP_SUMMARY            	and dried in a SpeedVac. The sample was resuspended in 100 µL 80:20
SP:SAMPLEPREP_SUMMARY            	acetonitrile:water. The sample was again vortexed for 1 min and centrifuged at
SP:SAMPLEPREP_SUMMARY            	20,160×g for 15 min at 4oC. The supernatant was transferred to an LC/MS vial.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	SeQuant ZIC-pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% water; 10mM ammonium acetate
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0 to 15 min linear ramp from 90% B to 30% B; 15 to 18 min isocratic flow of 30%
CH:FLOW_GRADIENT                 	B; 18 to 19 min linear ramp from 30% B to 90% B; 19 to 27 min column
CH:FLOW_GRADIENT                 	regeneration with isocratic flow of 90% B
CH:FLOW_RATE                     	0.2mL/min
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Metabolomics Core Facility at UT Southwestern Medical Center
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 480
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Untargeted metabolomics were performed on a Thermo Orbitrap Explores 480 mass
MS:MS_COMMENTS                   	spectrometer coupled to a Nexera X2 LC-30A HPLC (Shimadzu) using both positive
MS:MS_COMMENTS                   	and negative polarity modes. Metabolites are processed in a targeted manner
MS:MS_COMMENTS                   	using Sciex OS software.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized peak area
MS_METABOLITE_DATA_START
Samples	A1	A2	A3	N1	N2	N3
Factors	Sample source:Zebra fish larvae | Genotype:Wild-type	Sample source:Zebra fish larvae | Genotype:Wild-type	Sample source:Zebra fish larvae | Genotype:Wild-type	Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-)	Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-)	Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-)
1-Aminocyclopropanecarboxylate	3.33E-05	2.56E-05	3.55E-05	2.29E-04	1.86E-04	2.70E-04
1-Methylhistidine	9.50E-05	7.09E-05	9.88E-05	2.11E-04	1.81E-04	1.89E-04
2-(3-Carboxy-3-aminopropyl)-histidine	3.11E-06	1.40E-06	1.64E-06	1.47E-06	1.52E-06	2.13E-06
3-Hydroxy-3-methylglutaryl-CoA	0.00E+00	0.00E+00	0.00E+00	1.49E-06	0.00E+00	1.05E-06
3-Hydroxycarnitine (12:0)	0.00E+00	0.00E+00	1.10E-06	2.61E-05	1.56E-05	2.51E-05
3-Hydroxycarnitine (14:0)	0.00E+00	0.00E+00	0.00E+00	2.17E-05	1.36E-05	2.44E-05
3-Hydroxycarnitine (14:1)	3.24E-06	2.88E-06	3.91E-06	1.92E-05	1.46E-05	1.92E-05
3-Hydroxycarnitine (14:2)	4.53E-06	5.15E-06	5.83E-06	1.86E-05	2.34E-05	1.76E-05
3-Hydroxycarnitine (16:0)	0.00E+00	0.00E+00	0.00E+00	2.82E-05	2.25E-05	3.35E-05
3-Hydroxycarnitine (16:1)	0.00E+00	0.00E+00	0.00E+00	1.38E-05	1.14E-05	1.35E-05
3-Hydroxycarnitine (16:2)	0.00E+00	0.00E+00	0.00E+00	1.02E-05	9.69E-06	9.13E-06
3-Hydroxycarnitine (6:0)	7.47E-06	7.69E-06	6.59E-06	7.82E-05	6.88E-05	8.44E-05
3-Methoxytyrosine	2.41E-05	1.80E-05	2.69E-05	3.49E-05	3.20E-05	4.44E-05
3-Methylcrotonyl-CoA	0.00E+00	0.00E+00	0.00E+00	1.73E-06	6.16E-07	1.69E-06
3-Sulfinoalanine	2.62E-06	2.24E-06	2.40E-06	8.64E-06	1.64E-05	2.06E-05
4alpha-Hydroxyformyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol	3.60E-06	1.33E-06	2.20E-06	3.63E-07	2.35E-06	3.69E-07
4-Guanidinobutanoate	1.95E-04	1.50E-04	2.00E-04	2.76E-04	2.18E-04	2.45E-04
4-Hydroxyphenylglycine	0.00E+00	2.44E-07	0.00E+00	0.00E+00	0.00E+00	0.00E+00
4-Hydroxyproline	1.78E-05	2.27E-05	2.12E-05	5.29E-05	7.87E-05	6.10E-05
4-Pyridoxate	5.10E-05	3.87E-05	3.80E-05	8.97E-06	2.75E-05	6.08E-06
5-Hydroxylysine	1.28E-06	8.60E-07	7.84E-07	1.81E-06	2.10E-06	1.90E-06
6-Phosphogluconate	7.35E-06	7.06E-06	8.03E-06	1.44E-05	3.66E-06	7.84E-06
6-Phosphonogluconolactone	1.69E-06	1.87E-06	1.81E-06	2.97E-06	9.80E-07	2.28E-06
Acetoacetate	7.06E-05	5.63E-05	4.78E-05	4.44E-05	1.22E-04	5.66E-05
Acetoin	1.76E-05	2.25E-05	1.87E-05	1.85E-05	1.80E-05	2.21E-05
Acetylacrylate	4.77E-05	3.86E-05	4.24E-05	4.27E-05	4.76E-05	4.10E-05
Acetylcarnitine	1.22E-03	9.08E-04	1.18E-03	6.75E-03	5.39E-03	6.90E-03
Acetylcholine	2.59E-03	2.00E-03	2.30E-03	4.32E-04	1.13E-03	4.59E-04
Acetyl-CoA	3.14E-05	1.98E-05	2.23E-05	7.49E-05	6.16E-05	7.49E-05
Adenosine diphosphate	8.03E-05	1.10E-04	9.41E-05	1.70E-04	1.15E-04	2.36E-04
Adenosine diphosphate ribose	1.00E-05	6.01E-06	6.27E-06	1.09E-05	1.49E-05	1.16E-05
Adenosine monophosphate	7.15E-05	9.38E-05	7.26E-05	3.05E-04	2.15E-04	3.89E-04
Adipate	0.00E+00	0.00E+00	6.17E-06	0.00E+00	0.00E+00	0.00E+00
ADP-ribose phosphate	7.03E-07	6.24E-07	8.02E-07	4.85E-07	2.15E-06	5.54E-07
Ala-Leu	6.92E-05	4.07E-05	4.82E-05	5.87E-06	1.08E-05	1.48E-05
Alanine	6.06E-04	4.56E-04	6.15E-04	1.75E-03	2.86E-03	2.07E-03
Allantoin	2.28E-05	2.26E-05	1.91E-05	1.79E-04	1.40E-04	1.63E-04
alpha-Ketoglutarate	5.14E-04	4.07E-04	4.71E-04	7.23E-04	7.38E-04	7.47E-04
Aminoadipate	8.96E-05	7.41E-05	9.49E-05	6.52E-04	3.44E-04	6.20E-04
Arg-Ala	1.23E-04	6.67E-05	6.28E-05	8.88E-06	8.87E-06	1.24E-05
Argininosuccinate	7.10E-06	5.21E-06	6.41E-06	5.49E-05	4.51E-05	7.97E-05
Asparagine	4.31E-04	3.19E-04	4.53E-04	2.97E-04	3.56E-04	3.49E-04
Aspartate	1.86E-03	1.53E-03	1.94E-03	8.99E-04	1.55E-03	1.01E-03
Asp-Pro	3.54E-05	3.28E-05	3.18E-05	5.41E-05	5.89E-05	6.52E-05
Betaine	1.70E-02	1.31E-02	1.66E-02	1.66E-02	2.50E-02	1.88E-02
Butanoate	1.13E-05	6.73E-06	8.89E-06	1.08E-05	1.50E-05	9.53E-06
Butyryl-CoA	0.00E+00	0.00E+00	1.29E-07	6.93E-07	5.37E-07	9.76E-07
Carnitinamide	3.86E-05	2.35E-05	3.51E-05	6.03E-05	5.07E-05	5.73E-05
Carnitine	7.66E-03	5.89E-03	7.67E-03	4.42E-03	7.19E-03	4.69E-03
Carnitine (12:0)	4.44E-06	3.11E-06	4.29E-06	1.27E-05	1.20E-05	1.65E-05
Carnitine (14:0)	7.59E-06	1.08E-05	8.89E-06	2.61E-05	2.42E-05	3.05E-05
Carnitine (16:0)	1.63E-04	1.92E-04	2.12E-04	3.84E-04	5.19E-04	4.52E-04
Carnitine (16:1)	7.94E-06	1.15E-05	9.43E-06	3.34E-05	3.49E-05	3.88E-05
Carnitine (17:0)	8.41E-06	9.49E-06	1.09E-05	3.00E-05	3.18E-05	2.98E-05
Carnitine (18:0)	1.39E-04	1.15E-04	1.20E-04	3.43E-04	3.74E-04	4.35E-04
Carnitine (18:1)	4.10E-05	6.74E-05	5.35E-05	1.33E-04	1.48E-04	1.48E-04
Carnitine (20:0)	4.66E-05	3.12E-05	3.01E-05	1.11E-04	8.19E-05	1.36E-04
Carnitine (glutaryl)	9.92E-04	5.27E-04	6.34E-04	7.32E-06	2.16E-05	7.26E-06
Citicoline	4.38E-04	3.81E-04	4.13E-04	1.44E-04	2.55E-04	1.71E-04
Citramalate	3.98E-04	3.30E-04	2.51E-04	2.28E-04	2.64E-04	2.32E-04
Citrate/Isocitrate	3.52E-03	2.39E-03	3.48E-03	8.94E-03	8.13E-03	8.76E-03
CMP-2-aminoethylphosphonate	5.62E-06	4.83E-06	5.43E-06	4.89E-06	5.01E-06	4.91E-06
Creatine	3.60E-02	2.67E-02	3.71E-02	3.80E-02	4.12E-02	3.75E-02
Creatinine	4.60E-05	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00
Cysteate	0.00E+00	0.00E+00	0.00E+00	0.00E+00	1.80E-06	0.00E+00
Cytidine	1.58E-05	1.24E-05	1.66E-05	2.45E-05	2.54E-05	2.12E-05
Cytidine monophosphate	5.61E-05	4.10E-05	5.48E-05	4.15E-05	4.20E-05	4.17E-05
Cytosine	1.66E-05	1.54E-05	1.80E-05	2.73E-05	2.03E-05	2.37E-05
Deoxyinosine	1.07E-05	9.62E-06	1.13E-05	1.35E-05	1.52E-05	1.13E-05
Deoxypentose monophosphates	1.97E-06	1.36E-06	2.54E-06	3.47E-06	3.29E-06	3.59E-06
Dihydroorotate	0.00E+00	0.00E+00	0.00E+00	3.79E-06	1.87E-06	3.07E-06
Dimethylglycine	7.57E-05	5.70E-05	7.75E-05	1.15E-04	1.58E-04	1.35E-04
Diphthamide	6.27E-06	3.36E-06	6.23E-06	1.12E-05	1.31E-05	1.32E-05
Fructose	1.21E-04	3.47E-05	1.27E-04	5.08E-05	1.61E-04	7.91E-05
Glu-Asp	3.22E-05	2.82E-05	3.51E-05	7.20E-05	6.48E-05	7.12E-05
Glucose	6.25E-04	7.60E-04	5.64E-04	1.13E-03	7.12E-04	1.05E-03
Glucuronolactone	6.83E-05	5.12E-05	6.18E-05	7.70E-05	8.65E-05	6.78E-05
Glu-Gln	1.70E-05	1.89E-05	2.15E-05	2.86E-05	8.59E-05	4.43E-05
Glutathione	2.23E-03	1.24E-03	1.74E-03	1.27E-03	1.87E-03	1.56E-03
Glyceraldehyde 3-phosphate	9.28E-07	1.40E-06	1.94E-06	1.93E-05	2.18E-05	2.26E-05
Glycerophosphoinositol	2.16E-05	1.59E-05	2.50E-05	2.79E-05	3.52E-05	2.92E-05
Gly-Leu	5.76E-05	3.15E-05	4.11E-05	2.42E-05	2.02E-05	3.11E-05
Guanosine	1.87E-05	1.31E-05	1.81E-05	3.65E-05	5.31E-05	3.74E-05
Guanosine diphosphate mannose	7.59E-05	5.27E-05	6.62E-05	6.51E-05	7.14E-05	6.69E-05
Guanosine monophosphate	4.16E-06	3.61E-06	2.80E-06	8.45E-06	5.88E-06	7.68E-06
Gulonolactone	1.56E-05	1.31E-05	1.37E-05	8.24E-06	1.29E-05	1.17E-05
Hexarates	2.16E-05	1.38E-05	2.18E-05	4.46E-05	3.34E-05	3.98E-05
Hexitols	2.20E-05	2.54E-05	2.40E-05	2.37E-05	2.23E-05	2.91E-05
Histidine	5.75E-03	4.05E-03	5.79E-03	1.07E-02	8.44E-03	9.14E-03
Hydroxy-FA (10:0)	1.12E-05	1.69E-05	6.80E-06	3.19E-05	1.39E-05	2.54E-05
Hydroxy-FA (12:0)	1.43E-05	4.04E-05	6.42E-06	5.36E-05	1.36E-05	3.58E-05
Hydroxy-FA (8:0)	1.47E-05	3.80E-05	7.51E-06	4.93E-05	3.44E-05	4.90E-05
Inosine	1.23E-04	1.13E-04	2.37E-04	2.52E-04	4.72E-04	2.22E-04
Itaconate	3.75E-05	3.23E-05	2.33E-05	5.99E-05	5.75E-05	5.72E-05
Lactate	2.50E-03	1.76E-03	2.24E-03	2.64E-02	1.87E-02	2.53E-02
Lumichrome	2.69E-04	3.38E-04	3.85E-04	2.77E-04	4.97E-04	4.44E-04
Lysine	3.78E-04	2.34E-04	2.65E-04	5.85E-03	6.15E-03	6.40E-03
Lyso-PC (16:0)	1.74E-02	1.71E-02	1.85E-02	2.38E-03	6.62E-03	1.39E-03
Lyso-PC (17:0)	8.84E-04	7.40E-04	7.90E-04	1.26E-04	2.12E-04	7.48E-05
Lyso-PC (18:0)	7.69E-03	5.30E-03	4.99E-03	7.02E-04	9.33E-04	4.39E-04
Lyso-PC (18:1)	7.69E-04	1.14E-03	8.81E-04	2.03E-04	4.35E-04	1.46E-04
Lyso-PC (18:2)	2.25E-04	2.98E-04	2.34E-04	7.49E-05	1.72E-04	3.94E-05
Malate	2.57E-03	2.32E-03	2.51E-03	8.32E-03	7.29E-03	8.16E-03
Methacholine	1.46E-03	1.03E-03	1.23E-03	1.15E-03	1.34E-03	1.00E-03
Methyl 4-aminobutyrate	3.50E-04	1.63E-04	2.13E-04	5.51E-03	4.40E-03	6.87E-03
Monoethylmalonate	0.00E+00	0.00E+00	1.03E-06	0.00E+00	0.00E+00	0.00E+00
Myoinositol	7.36E-05	7.17E-05	9.07E-05	1.40E-04	2.43E-04	1.35E-04
N-Acetylalanine	2.24E-05	1.57E-05	1.74E-05	9.08E-05	6.27E-05	9.22E-05
N-Acetylaspartate	1.09E-02	8.59E-03	1.14E-02	1.45E-02	1.33E-02	1.32E-02
N-Acetylhexosamine phosphate	6.55E-05	5.38E-05	5.76E-05	6.50E-05	7.26E-05	6.56E-05
N-Acetylmethionine	7.23E-05	4.61E-05	6.01E-05	4.67E-04	2.42E-04	5.11E-04
N-Acetylneuraminate	3.44E-05	3.18E-05	3.78E-05	1.85E-05	1.87E-05	1.83E-05
N-Acetylputrescine	3.87E-06	3.24E-06	3.32E-06	1.45E-05	7.93E-06	1.65E-05
NAD+	1.25E-03	8.90E-04	1.06E-03	1.21E-03	1.10E-03	1.21E-03
NADP+	5.83E-05	5.74E-05	8.72E-05	3.75E-05	1.14E-04	4.27E-05
N-alpha-Acetyllysine	1.68E-05	1.31E-05	1.81E-05	1.06E-04	3.73E-05	1.20E-04
N-Formylmethionine	3.43E-06	2.61E-06	3.52E-06	6.49E-05	3.17E-05	5.28E-05
Nicotinamide	4.59E-05	5.93E-05	5.30E-05	4.28E-05	1.39E-04	6.45E-05
Nicotinamide hypoxanthine dinucleotide	2.34E-06	1.61E-06	1.58E-06	0.00E+00	1.20E-06	0.00E+00
Nicotinamide mononucleotide	4.39E-06	4.24E-06	2.95E-06	2.59E-06	7.43E-06	1.42E-06
Normetanephrine	4.63E-06	2.11E-06	5.00E-06	1.30E-06	1.51E-06	1.02E-06
N-Undecanoylglycine	4.44E-05	9.69E-05	3.15E-05	8.56E-05	4.29E-05	1.09E-04
Octenoylglycine	2.25E-06	0.00E+00	1.69E-06	5.75E-06	3.13E-06	4.76E-06
Oleamide	7.39E-05	5.93E-05	5.40E-05	1.04E-04	8.88E-05	1.15E-04
Oxoadipate	3.39E-05	3.10E-05	3.28E-05	5.04E-05	3.88E-05	4.66E-05
Oxohexanoic acid	1.00E-03	5.67E-04	6.82E-04	7.83E-03	5.77E-03	7.58E-03
Pantothenate	1.10E-04	1.11E-04	1.25E-04	1.18E-04	9.33E-05	1.10E-04
PC (32:0)	2.28E-03	1.15E-03	1.55E-03	1.94E-03	1.11E-03	1.84E-03
PC (32:1)	1.22E-03	1.00E-03	1.04E-03	2.27E-03	1.54E-03	2.68E-03
PC (32:2)	4.63E-05	5.30E-05	3.94E-05	1.06E-04	8.64E-05	1.22E-04
PC (34:1)	1.46E-02	9.55E-03	1.29E-02	2.31E-02	1.82E-02	2.43E-02
PC (34:2)	1.27E-03	1.18E-03	1.16E-03	2.89E-03	3.63E-03	3.95E-03
PC (36:1)	1.62E-03	7.46E-04	1.47E-03	1.66E-03	1.74E-03	1.69E-03
PC (36:2)	7.02E-04	5.12E-04	6.64E-04	1.14E-03	1.40E-03	1.45E-03
PC (36:4)	1.06E-03	1.22E-03	1.01E-03	1.52E-03	1.79E-03	1.69E-03
PC (36:5)	1.24E-03	1.66E-03	1.22E-03	2.34E-03	3.01E-03	3.21E-03
PC (38:4)	3.59E-04	3.29E-04	3.47E-04	5.24E-04	5.56E-04	6.53E-04
PC (38:5)	6.80E-04	7.85E-04	6.83E-04	1.16E-03	1.63E-03	1.50E-03
PC (40:4)	2.82E-05	2.16E-05	2.41E-05	2.33E-05	3.80E-05	4.05E-05
PC (40:5)	9.43E-05	9.71E-05	1.03E-04	1.29E-04	1.91E-04	1.48E-04
PC (40:8)	6.93E-05	2.11E-04	1.05E-04	2.00E-04	2.84E-04	2.23E-04
P-DMEA	7.84E-04	6.55E-04	7.71E-04	2.89E-04	3.12E-04	2.78E-04
PE (32:0)	1.89E-05	1.21E-05	1.07E-05	3.48E-05	1.26E-05	3.68E-05
PE (34:1)	1.01E-04	8.27E-05	9.16E-05	2.10E-04	1.36E-04	2.27E-04
PE (34:2)	2.54E-05	3.46E-05	2.92E-05	5.87E-05	4.37E-05	6.83E-05
PE (36:1)	6.81E-04	5.30E-04	6.13E-04	9.13E-04	7.07E-04	1.00E-03
PE (36:2)	1.36E-04	1.48E-04	1.30E-04	1.78E-04	1.71E-04	2.02E-04
PE (36:3)	1.57E-05	2.31E-05	1.80E-05	4.50E-05	3.13E-05	0.00E+00
PE (36:6)	3.69E-06	5.97E-06	7.59E-06	9.32E-06	6.89E-06	7.66E-06
PE (38:1)	4.33E-04	2.67E-04	4.31E-04	6.79E-04	4.92E-04	6.67E-04
PE (38:3)	3.10E-05	4.87E-05	4.33E-05	7.95E-05	7.73E-05	8.14E-05
PE (38:4)	6.98E-05	7.47E-05	9.09E-05	1.87E-04	1.43E-04	2.16E-04
PE (38:5)	6.97E-05	8.96E-05	8.89E-05	2.05E-04	1.75E-04	2.61E-04
Pentoses	8.75E-05	8.43E-05	1.17E-04	4.07E-05	5.15E-05	4.57E-05
Phosphoenolpyruvate	9.89E-05	1.61E-04	1.32E-04	1.50E-04	7.31E-05	1.56E-04
Phosphoethanolamine	1.33E-03	1.14E-03	1.26E-03	1.08E-03	1.06E-03	1.06E-03
Phosphoserine	1.17E-05	8.94E-06	1.22E-05	1.14E-05	3.98E-05	1.86E-05
p-Hydroxyphenylacetate	1.76E-05	1.56E-05	2.10E-05	2.29E-05	3.05E-05	2.43E-05
PI (32:0)	1.36E-04	1.51E-04	1.10E-04	1.96E-04	1.99E-04	2.30E-04
Platelet-activating factor	7.69E-03	5.30E-03	4.99E-03	7.00E-04	9.33E-04	4.39E-04
PS (40:6)	5.50E-03	5.26E-03	4.68E-03	6.73E-03	5.10E-03	8.08E-03
PS (40:7)	8.56E-05	1.48E-04	9.94E-05	1.24E-04	1.24E-04	1.56E-04
Pyridoxal	6.07E-05	5.11E-05	1.02E-04	5.52E-05	1.36E-04	5.00E-05
Pyruvate	2.18E-04	1.31E-04	1.94E-04	1.41E-04	2.19E-04	1.40E-04
Ribulose/Ribose/Xylulose 5-phosphate	1.05E-04	9.13E-05	1.11E-04	8.75E-05	2.35E-04	9.43E-05
SAICAR	0.00E+00	0.00E+00	0.00E+00	3.29E-07	4.16E-07	3.18E-07
Salicylate	8.32E-05	6.77E-05	5.41E-05	5.39E-05	7.42E-05	5.14E-05
Sebacate	5.32E-06	9.44E-06	2.80E-06	6.69E-06	3.27E-06	9.54E-06
Sedoheptulose 7-phosphate	3.12E-04	2.42E-04	3.08E-04	3.32E-04	3.43E-04	3.25E-04
Ser-Arg	5.12E-05	3.14E-05	3.09E-05	2.76E-06	4.35E-06	2.73E-06
S-Hexyl glutathione	8.17E-07	9.36E-07	1.17E-06	0.00E+00	0.00E+00	0.00E+00
Shikimate	2.25E-05	2.09E-05	2.08E-05	2.10E-05	2.45E-05	1.80E-05
SM (d18:1/14:0)	7.45E-05	5.87E-05	6.24E-05	1.02E-04	1.41E-04	8.82E-05
SM (d18:1/16:0)	2.22E-03	1.28E-03	1.83E-03	2.96E-03	1.87E-03	2.46E-03
SM (d18:1/18:0)	5.08E-05	2.24E-05	3.46E-05	5.60E-05	3.40E-05	4.16E-05
SM (d18:1/22:0)	1.10E-05	0.00E+00	6.44E-06	1.87E-05	1.29E-05	0.00E+00
S-Methylthioadenosine	3.15E-06	4.01E-06	2.63E-06	6.95E-06	4.81E-06	9.04E-06
Stachyose	0.00E+00	0.00E+00	0.00E+00	5.33E-06	3.24E-06	1.86E-06
Sulfolactate	5.48E-05	8.49E-05	2.90E-05	8.00E-05	1.12E-04	1.03E-04
Tartrate	3.38E-05	5.34E-05	2.75E-05	6.45E-05	3.46E-05	7.55E-05
Taurine	3.54E-03	3.09E-03	3.78E-03	3.86E-03	4.24E-03	4.00E-03
Theanine	1.51E-05	1.07E-05	1.41E-05	4.28E-05	3.16E-05	5.48E-05
Thioproline	9.24E-07	9.39E-07	1.19E-06	2.69E-06	9.21E-06	3.66E-06
Thr-Arg	3.44E-05	1.86E-05	1.86E-05	7.18E-06	4.04E-06	1.11E-05
Threonate	2.02E-04	2.23E-04	1.74E-04	4.49E-04	3.28E-04	3.56E-04
Thymidine triphosphate	1.55E-06	5.74E-07	1.06E-06	1.64E-06	1.53E-06	1.46E-06
Trigonelline	2.70E-05	2.51E-05	2.50E-05	2.78E-05	2.39E-05	2.59E-05
Tryptophan	1.35E-04	1.07E-04	1.30E-04	8.62E-04	4.12E-04	8.71E-04
Tyr-Arg	2.44E-06	1.48E-06	1.99E-06	1.45E-06	0.00E+00	1.48E-06
Tyrosine	3.12E-04	1.92E-04	2.35E-04	9.99E-04	7.33E-04	1.13E-03
Ureidopropionate	2.28E-06	0.00E+00	1.31E-06	3.10E-05	3.03E-05	3.38E-05
Urocanate	3.68E-06	3.70E-06	3.97E-06	5.24E-05	1.97E-05	5.27E-05
Val-Lys	1.38E-04	4.90E-05	9.23E-05	7.44E-05	1.37E-04	8.04E-05
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula	RT	Polarity	m/z	KEGG	HMDB
1-Aminocyclopropanecarboxylate	C4H7NO2	7	Positive	102.0549785	C01234	HMDB36458
1-Methylhistidine	C7H11N3O2	6.7	Positive	170.0924266	C01152	HMDB00001
2-(3-Carboxy-3-aminopropyl)-histidine	C10H16N4O4	6.9	Positive	257.124455	C04441	HMDB11655
3-Hydroxy-3-methylglutaryl-CoA	C27H44N7O20P3S	9.8	Positive	912.1648	C00356	HMDB01375
3-Hydroxycarnitine (12:0)	C21H41NO5	2.7	Positive	388.3057734
3-Hydroxycarnitine (14:0)	C23H45NO5	2.6	Positive	416.3370736		HMDB61640
3-Hydroxycarnitine (14:1)	C25H47NO5	1.8	Positive	442.3527236
3-Hydroxycarnitine (14:2)	C11H21NO5	5.4	Positive	248.1492728
3-Hydroxycarnitine (16:0)	C12H23NO5	5.3	Positive	262.1649228		HMDB61642
3-Hydroxycarnitine (16:1)	C13H25NO5	4.4	Positive	276.1805729
3-Hydroxycarnitine (16:2)	C15H29NO5	3.7	Positive	304.211873
3-Hydroxycarnitine (6:0)	C9H13NO2	7	Positive	168.1019287		HMDB61633
3-Methoxytyrosine	C9H10N2O5	7.1	Positive	227.066272		HMDB01434
3-Methylcrotonyl-CoA	C29H48O2	1.2	Positive	429.3727308	C03069	HMDB01493
3-Sulfinoalanine	C5H11N3O2	7.3	Positive	146.0924266	C00606	HMDB00996
4alpha-Hydroxyformyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol	C5H6N2O2	6.7	Positive	127.0502274		HMDB62388
4-Guanidinobutanoate	C10H7NO2	3.8	Positive	174.054979	C01035	HMDB03464
4-Hydroxyphenylglycine	C5H9NO3	7.3	Positive	132.0655432	C12323
4-Hydroxyproline	C21H30O5	2	Positive	363.2166241
4-Pyridoxate	C6H14N2O3	12.3	Positive	163.1077423	C00847	HMDB00017
5-Hydroxylysine	C6H11O9P	11	Positive	259.0213685	C16741	HMDB00450
6-Phosphogluconate	C8H13NO5	9	Positive	204.0866725	C00345	HMDB01316
6-Phosphonogluconolactone	C9H17NO4	5.1	Positive	204.123058		HMDB01127
Acetoacetate	C23H38N7O17P3S	8.2	Positive	810.1330731	C00164	HMDB00060
Acetoin	C10H12N5O6P	5.2	Positive	330.0598197	C00466	HMDB03243
Acetylacrylate	C10H15N5O10P2	8.9	Positive	428.0366667	C07091	HMDB60461
Acetylcarnitine	C10H14N5O7P	7.8	Positive	348.0703843	C02571	HMDB00201
Acetylcholine	C10H16N5O13P3	9.8	Positive	508.0029972	C01996	HMDB00895
Acetyl-CoA	C14H18N5O11P	11.5	Positive	464.081295	C00024	HMDB01206
Adenosine diphosphate	C15H23N5O14P2	8.8	Positive	560.0789735	C00008	HMDB01341
Adenosine diphosphate ribose	C15H24N5O17P3	11.6	Positive	640.0453039	C00301	HMDB01178
Adenosine monophosphate	C5H14N4	12.5	Positive	131.129146	C00020	HMDB00045
Adipate	C3H7NO2	7.4	Positive	90.05497847	C06104	HMDB00448
ADP-ribose phosphate	C4H9NO3	7.4	Positive	120.0655432	C19851	HMDB06336
Ala-Leu	C8H17NO2	4.1	Positive	160.1332288		HMDB28691
Alanine	C4H9NO2	6.8	Positive	104.0706285	C00041	HMDB00161
Allantoin	C10H16N4O3	7.3	Positive	241.1295404	C01551	HMDB00462
alpha-Ketoglutarate	C9H19N5O3	8.6	Positive	246.1560895	C00026	HMDB00208
Aminoadipate	C6H14N4O2	13	Positive	175.1189757	C00956	HMDB00510
Arg-Ala	C9H14N2O5	7.7	Positive	231.0975716		HMDB28702
Argininosuccinate	C3H7NO2	7.5	Positive	90.054979	C03406	HMDB00052
Asparagine	C5H11NO2	5.1	Positive	118.0862786	C00152	HMDB00168
Aspartate	C33H34N4O6	3.1	Positive	583.2551348	C16433	HMDB00191
Asp-Pro	C10H17N3O2S	6.1	Positive	244.1114475		HMDB28761
Betaine	C7H17N2O2	12	Positive	161.129	C00719	HMDB00043
Butanoate	C23H45NO4	2	Positive	400.342159	C00246	HMDB00039
Butyryl-CoA	C23H43NO4	2	Positive	398.3265089	C00136	HMDB01088
Carnitinamide	C25H49NO4	2	Positive	428.3734591
Carnitine	C25H47NO4	2	Positive	426.357809	C00318	HMDB00062
Carnitine (12:0)	C27H53NO4	2	Positive	456.4047592		HMDB02250
Carnitine (14:0)	C10H19NO4	5	Positive	218.1387		HMDB05066
Carnitine (16:0)	C11H21NO4	4.3	Positive	232.1543582	C02990	HMDB0000222
Carnitine (16:1)	C12H23NO4	4	Positive	246.1700082		HMDB13207
Carnitine (17:0)	C13H25NO4	3.3	Positive	260.1856583		HMDB06210
Carnitine (18:0)	C15H29NO4	3	Positive	288.2169584		HMDB0000848
Carnitine (18:1)	C12H21NO6	7.1	Positive	276.144189		HMDB05065
Carnitine (20:0)	C9H14N4O3	8	Positive	227.1138903		HMDB06460
Carnitine (glutaryl)	C5H9NO3	7.3	Positive	132.0655432		HMDB13130
Citicoline	C23H32O6	2	Positive	405.22719	C00307	HMDB01413
Citramalate	C4H9N3O2	7.1	Positive	132.0767765	C00815	HMDB00426
Citrate/Isocitrate	C4H7N3O	4	Positive	114.0662119	C00158/C00311	HMDB00094/HMDB00193
CMP-2-aminoethylphosphonate	C10H12N5O7P	7.3	Positive	346.0547343	C05673	HMDB60067
Creatine	C6H12N2O4S2	8.7	Positive	241.0311483	C00300	HMDB00064
Creatinine	C9H13N3O5	5.5	Positive	244.0928205	C00791	HMDB00562
Cysteate	C4H5N3O	5	Positive	112.0505618	C00506	HMDB02757
Cytidine	C10H13N5O3	3	Positive	252.1091393	C00475	HMDB00089
Cytidine monophosphate	C7H15NO2	6.4	Positive	146.11758	C00055	HMDB00095
Cytosine	C9H13N3O4	4.8	Positive	228.0979059	C00380	HMDB00630
Deoxyinosine	C7H14N2O4	9.3	Positive	191.1026569	C05512	HMDB00071
Deoxypentose monophosphates	C4H11NO2	8.7	Positive	106.0862786	C16637	HMDB59654
Dihydroorotate	C9H13NO3	11	Positive	184.0968433	C00337	HMDB03349
Dimethylglycine	C18H24O2	1.2	Positive	273.18493	C01026	HMDB0000092
Diphthamide	C2H7NO	11.75	Positive	62.06006385	C02872	HMDB60473
Fructose	C4H9NO2	7.6	Positive	104.0706285
Glu-Asp	C6H13O9P	9	Positive	261.0370185		HMDB28815
Glucose	C5H9NO4	8	Positive	148.0604578	C00267	HMDB03345
Glucuronolactone	C10H17N3O6S	7.9	Positive	308.091106	C02670	HMDB06355
Glu-Gln	C20H32N6O12S2	10.2	Positive	613.1593		HMDB28817
Glutathione	C8H21NO6P	7.4	Positive	258.1106	C00051	HMDB0000125
Glyceraldehyde 3-phosphate	C2H5NO2	8	Positive	76.03932841	C00661	HMDB01112
Glycerophosphoinositol	C3H7N3O2	7.6	Positive	118.0611265		HMDB11649
Gly-Leu	C10H14N5O8P	9.3	Positive	364.065251		HMDB00759
Guanosine	C6H13NO5	7.5	Positive	180.0866725	C00387	HMDB00133
Guanosine diphosphate mannose	C5H9N3	12.3	Positive	112.0869473	C00096	HMDB01163
Guanosine monophosphate	C6H9N3O2	7.9	Positive	156.0767765	C00144	HMDB01397
Gulonolactone	C6H11N3O	10.5	Positive	142.097512	C01040	HMDB03466
Hexarates	C7H16N4O2	11.9	Positive	189.1346	C00191/C00879	HMDB00127/HMDB00639
Hexitols	C4H9NO2S	6.5	Positive	136.0426992		HMDB00247
Histidine	C4H9NO3	7.4	Positive	120.0655432	C00135	HMDB00177
Hydroxy-FA (10:0)	C2H7NO2S	7.4	Positive	110.0270492	C02774	HMDB0002203
Hydroxy-FA (12:0)	C5H4N4O	4.6	Positive	137.0458108	C08317	HMDB02059
Hydroxy-FA (8:0)	C11H9NO2	5.8	Positive	188.0706285	C20793	HMDB00711
Inosine	C10H7NO3	3.9	Positive	190.0498931	C00294	HMDB00195
Itaconate	C6H13NO2	5.2	Positive	132.1019287	C00490	HMDB02092
Lactate	C15H12I3NO4	4	Positive	651.7973381	C01432	HMDB00190
Lumichrome	C26H50NO7P	2	Positive	520.3397895	C01727
Lysine	C30H54NO7P	2	Positive	572.3710896	C00047	HMDB00182
Lyso-PC (16:0)	C21H44NO7P	2	Positive	454.2928393		HMDB10382
Lyso-PC (17:0)	C23H48NO7P	2	Positive	482.3241394		HMDB12108
Lyso-PC (18:0)	C23H46NO7P	2	Positive	480.3084893		HMDB10384
Lyso-PC (18:1)	C25H44NO7P	2	Positive	502.2928393		HMDB02815
Lyso-PC (18:2)	C24H47O9P	2	Positive	511.3030701		HMDB10386
Malate	C13H16N2O2	1.7	Positive	233.1284778	C00149	HMDB00156
Methacholine	C5H11NO2	6.3	Positive	118.08628		HMDB15654
Methyl 4-aminobutyrate	C11H22N2O3S	3.2	Positive	263.1424133	C00334	HMDB0341354
Monoethylmalonate	C8H18N4O2	10.8	Positive	203.150276		HMDB00576
Myoinositol	C10H13N5	5.4	Positive	204.124395	C00137	HMDB00211
N-Acetylalanine	C7H11NO5	8.4	Positive	190.0710225		HMDB00766
N-Acetylaspartate	C8H15NO6	5.5	Positive	222.0972372	C01042	HMDB00812
N-Acetylhexosamine phosphate	C11H19NO9	7.5	Positive	310.1132812		HMDB02817
N-Acetylmethionine	C7H11NO3	4.9	Positive	158.081194	C02712	HMDB11745
N-Acetylneuraminate	C6H14N2O	9.2	Positive	131.1179131	C00270	HMDB00230
N-Acetylputrescine	C21H27N7O14P2	7.7	Positive	664.11642	C02714	HMDB02064
NAD+	C8H16N2O3	7.4	Positive	189.1233924	C00003	HMDB00902
NADP+	C6H6N2O	2.5	Positive	123.0553128	C00006	HMDB00217
N-alpha-Acetyllysine	C11H15N2O8P	8	Positive	335.063902	C12989	HMDB00446
N-Formylmethionine	C6H5NO2	2	Positive	124.0393284	C03145	HMDB01015
Nicotinamide	C5H9NO4	7.4	Positive	148.0604578	C00153	HMDB01406
Nicotinamide hypoxanthine dinucleotide	C6H11NO4	7.2	Positive	162.076109	C04423
Nicotinamide mononucleotide	C11H14N2	6.3	Positive	175.1229985	C00455	HMDB00229
Normetanephrine	C5H9NO4	5.9	Positive	148.0604578	C05589	HMDB00819
N-Undecanoylglycine	C8H11NO2	9.3	Positive	154.0862786		HMDB13286
Octenoylglycine	C5H12N2O2	11.3	Positive	133.0971776		HMDB94802
Oleamide	C8H13NO6	7.4	Positive	220.0815872	C19670	HMDB02117
Oxoadipate	C9H17NO5	5.1	Positive	220.1179727	C00322	HMDB00225
Oxohexanoic acid	C28H56NO8P	1.5	Positive	566.381657	C00902	HMDB10717
Pantothenate	C40H78NO8P	1.3	Positive	732.553805	C00864	HMDB00210
PC (32:0)	C42H82NO8P	1.3	Positive	760.5851051		HMDB00564
PC (32:1)	C42H80NO8P	1.3	Positive	758.5694551		HMDB08001
PC (32:2)	C44H86NO8P	1.3	Positive	788.6164052		HMDB07906
PC (34:1)	C44H84NO8P	1.3	Positive	786.6007552		HMDB07971
PC (34:2)	C44H80NO8P	1.3	Positive	782.5694551		HMDB08133
PC (36:1)	C44H78NO8P	1.3	Positive	780.553805		HMDB08069
PC (36:2)	C46H84NO8P	1.3	Positive	810.6007552		HMDB08103
PC (36:4)	C46H82NO8P	1.3	Positive	808.5851051		HMDB08462
PC (36:5)	C48H88NO8P	1.3	Positive	838.6320553		HMDB08016
PC (38:4)	C48H86NO8P	1.3	Positive	836.6164052		HMDB08049
PC (38:5)	C48H84NO8P	1.3	Positive	834.6007552		HMDB08115
PC (40:4)	C48H80NO8P	1.3	Positive	830.5694551		HMDB08280
PC (40:5)	C52H88NO8P	1.3	Positive	886.6320553		HMDB08599
PC (40:8)	C37H74NO8P	1.3	Positive	692.5225053		HMDB08252
P-DMEA	C39H74NO8P	1.3	Positive	716.5225053	C13482	HMDB60244
PE (32:0)	C41H80NO8P	1.3	Positive	746.5694555		HMDB0008923
PE (34:1)	C41H78NO8P	1.3	Positive	744.553805		HMDB08990
PE (34:2)	C41H76NO8P	1.3	Positive	742.5381549		HMDB08960
PE (36:1)	C41H70NO8P	1.3	Positive	736.4912047		HMDB09057
PE (36:2)	C43H84NO8P	1.3	Positive	774.6007552		HMDB09058
PE (36:3)	C43H80NO8P	1.3	Positive	770.5694551		HMDB09092
PE (36:6)	C43H78NO8P	1.3	Positive	768.553805		HMDB09192
PE (38:1)	C43H76NO8P	1.3	Positive	766.5381549		HMDB0009064
PE (38:3)	C43H74NO8P	1.3	Positive	764.5225049		HMDB09098
PE (38:4)	C45H80NO8P	1.3	Positive	794.5694551		HMDB09420
PE (38:5)	C45H76NO8P	1.3	Positive	790.5381549		HMDB09070
Pentoses	C9H11NO2	5.1	Positive	166.0862786	C00121	HMDB00283
Phosphoenolpyruvate	C5H14NO4P	8.2	Positive	184.07334	C00074	HMDB00263
Phosphoethanolamine	C3H8NO6P	9.3	Positive	186.0162235	C00346	HMDB00224
Phosphoserine	C6H11NO2	5.9	Positive	130.0862786	C01005	HMDB00272
p-Hydroxyphenylacetate	C26H54NO7P	1.6	Positive	524.3710896	C00642	HMDB00020
PI (32:0)	C10H14N2O4	8.76	Positive	210.0761		HMDB09778
Platelet-activating factor	C5H9NO2	6	Positive	116.0706285	C04598	HMDB62195
PS (40:6)	C5H4N4	3	Positive	121.0508961		HMDB0112608
PS (40:7)	C8H9NO3	2.8	Positive	168.0655432		HMDB0112797
Pyridoxal	C8H11NO3	2.8	Positive	170.0811932	C00250	HMDB01545
Pyruvate	C9H7N	6	Positive	130.0651492	C00022	HMDB00243
Ribulose/Ribose/Xylulose 5-phosphate	C14H20N6O5S	7	Positive	385.1288885	C00199/C00117/C00231	HMDB00618/HMDB01548/HMDB06212
SAICAR	C10H13NO2	9.6	Positive	180.101929	C04823	HMDB0000797
Salicylate	C5H9NO4S	7.9	Positive	180.0325285	C00805	HMDB01895
Sebacate	C9H19N5O4	8.5	Positive	262.1510041	C08277	HMDB00792
Sedoheptulose 7-phosphate	C3H7NO3	7.9	Positive	106.0498931	C05382	HMDB01068
Ser-Arg	C16H29N3O6S	4.7	Positive	392.185009		HMDB29033
S-Hexyl glutathione	C39H79N2O6P	1.5	Positive	703.5748748	C02886
Shikimate	C41H83N2O6P	1.5	Positive	731.6061754	C00493	HMDB03070
SM (d18:1/14:0)	C41H81N2O6P	1.5	Positive	729.5905248		HMDB12097
SM (d18:1/16:0)	C45H91N2O6P	1.5	Positive	787.6687752		HMDB10169
SM (d18:1/18:0)	C11H15N5O3S	2.8	Positive	298.0968601		HMDB01348
SM (d18:1/22:0)	C18H37NO2	2.5	Positive	300.2897		HMDB12103
S-Methylthioadenosine	C7H13NO2	5	Positive	144.1019287	C00170	HMDB01173
Stachyose	C25H40N7O19P3S	10.2	Positive	868.1386	C01613	HMDB03553
Sulfolactate	C2H7NO3S	7.5	Positive	126.0219638	C11537	HMDB60176
Tartrate	C3H9N3O3S	7.6	Positive	168.0438	C00898	HMDB00956
Taurine	C7H14N2O3	6.75	Positive	175.1077423	C00245	HMDB00251
Theanine	C12H17N4OS	8.1	Positive	265.1118	C01047	HMDB0034365
Thioproline	C10H21N5O4	8	Positive	276.1666542		HMDB0062164
Thr-Arg	C4H9NO3	7.3	Positive	120.0655432		HMDB29055
Threonate	C10H14N2O5	2.8	Positive	243.0975716		HMDB00943
Thymidine triphosphate	C16H22N6O4	4.3	Positive	363.177554	C00459	HMDB0001342
Trigonelline	C7H7NO2	9	Positive	138.0549785	C01004	HMDB00875
Tryptophan	C11H12N2O2	5.7	Positive	205.0971776	C00078	HMDB00929
Tyr-Arg	C15H23N5O4	7.1	Positive	338.1823042		HMDB29099
Tyrosine	C9H11NO3	6.5	Positive	182.0811932	C01536	HMDB00158
Ureidopropionate	C4H8N2O3	6.9	Positive	133.0607921	C02642	HMDB00026
Urocanate	C6H6N2O2	6.4	Positive	139.0502274	C00785	HMDB00301
Val-Lys	C11H23N3O3	11.6	Positive	246.1812416		HMDB29132
METABOLITES_END
#END