#METABOLOMICS WORKBENCH wanglgene_20241206_105534 DATATRACK_ID:5436 STUDY_ID:ST003623 ANALYSIS_ID:AN005953 PROJECT_ID:PR002208
VERSION             	1
CREATED_ON             	December 12, 2024, 6:30 pm
#PROJECT
PR:PROJECT_TITLE                 	NRF2 supports non-small cell lung cancer growth independently of
PR:PROJECT_TITLE                 	CBP/p300-enhanced glutathione synthesis
PR:PROJECT_TYPE                  	MS quantitative analysis
PR:PROJECT_SUMMARY               	Nuclear factor erythroid 2-related factor 2 (NRF2) is a stress responsive
PR:PROJECT_SUMMARY               	transcription factor that is mutationally activated in a subset (~25%) of
PR:PROJECT_SUMMARY               	clinically-aggressive non-small cell lung cancers (NSCLC). Mechanistic insight
PR:PROJECT_SUMMARY               	into drivers of the NRF2 dependency remains poorly understood. Here, we defined
PR:PROJECT_SUMMARY               	a novel NRF2 target gene set linked to NRF2-dependency in cancer cell lines, and
PR:PROJECT_SUMMARY               	observed that a significant portion of these genes is devoid of
PR:PROJECT_SUMMARY               	promoter-proximal NRF2. Using integrated genomic analyses, we characterized
PR:PROJECT_SUMMARY               	extensive NRF2-dependent enhancer RNA (eRNA) synthesis and NRF2-mediated H3K27ac
PR:PROJECT_SUMMARY               	deposition at proximal and distal enhancer regions regulating these genes. While
PR:PROJECT_SUMMARY               	CBP/p300 is a well-validated direct interaction partner of NRF2 with prominent
PR:PROJECT_SUMMARY               	functions at enhancers, we report that this interaction is not required for
PR:PROJECT_SUMMARY               	NRF2-dependent NSCLC cell growth, indicating that NRF2 can sustain sufficient
PR:PROJECT_SUMMARY               	transcriptional activity in the absence of CBP/p300 coactivation. Broad
PR:PROJECT_SUMMARY               	metabolic profiling established a primary role for CBP/p300 in NRF2-dependent
PR:PROJECT_SUMMARY               	accumulation of glutathione and glutathione-related metabolites. While redox
PR:PROJECT_SUMMARY               	homeostasis via enhanced glutathione production is commonly associated with the
PR:PROJECT_SUMMARY               	normal physiological role of NRF2, collectively our results suggest that
PR:PROJECT_SUMMARY               	NRF2-dependent cancer cell growth does not require this enhanced glutathione
PR:PROJECT_SUMMARY               	production.
PR:INSTITUTE                     	Genentech Inc.
PR:LAST_NAME                     	Wang
PR:FIRST_NAME                    	Mike Lingjue
PR:ADDRESS                       	1 DNA Way, South San Francisco, CA 94404
PR:EMAIL                         	wang.mike@gene.com
PR:PHONE                         	650-245-7991
PR:CONTRIBUTORS                  	Ryan J. Conrad, James A. Mondo, Mike Lingjue Wang, Peter S. Liu, Zijuan Lai,
PR:CONTRIBUTORS                  	Feroza K Choudhury, Qingling Li, Weng Ruh Wong, James Lee, Frances Shanahan, Eva
PR:CONTRIBUTORS                  	Lin, Scott Martin, Joachim Rudolph, John G. Moffat, Dewakar Sangaraju, Wendy
PR:CONTRIBUTORS                  	Sandoval, Timothy Sterne-Weiler, Scott A. Foster
#STUDY
ST:STUDY_TITLE                   	NRF2 supports non-small cell lung cancer growth independently of
ST:STUDY_TITLE                   	CBP/p300-enhanced glutathione synthesis: Global metabolomics analysis on A549
ST:STUDY_TITLE                   	cells at different NRF2 status (Part 1 of 3)
ST:STUDY_TYPE                    	Untargeted Metabolomics
ST:STUDY_SUMMARY                 	This study aims at discovering metabolic changes in A549 cancer cells in the
ST:STUDY_SUMMARY                 	presence and absence of NRF2, and a mutant NRF2 genotypes. Metabolites were
ST:STUDY_SUMMARY                 	extracted from cell pellets by using an LLE method with
ST:STUDY_SUMMARY                 	Methanol/Chloroform/water. The aqueous layer was analyzed by HILIC-HRMS. An
ST:STUDY_SUMMARY                 	in-house RT library was used to identify metabolites. Statistical analyses was
ST:STUDY_SUMMARY                 	performed to identify statistically significant changes in the metabolism. 35
ST:STUDY_SUMMARY                 	metabolites presented differential abundance between NRF2 knockdown and wildtype
ST:STUDY_SUMMARY                 	conditions. In particular, GSH and several glutamate dipeptides were
ST:STUDY_SUMMARY                 	significantly depleted upon NRF2 knockdown, in line with the prevailing role of
ST:STUDY_SUMMARY                 	NRF2 in controlling GSH biosynthesis. Disruption of additional metabolites
ST:STUDY_SUMMARY                 	involved in the PPP (sedoheptulose-7-phosphate, S7P), nucleotide (CMP, IMP) and
ST:STUDY_SUMMARY                 	amino acid (kynurenine, homocitrulline) metabolism were also observed upon NRF2
ST:STUDY_SUMMARY                 	knockdown.
ST:INSTITUTE                     	Genentech Inc.
ST:LAST_NAME                     	Wang
ST:FIRST_NAME                    	Mike
ST:ADDRESS                       	1 DNA Way, South San Francisco, CA 94080, USA
ST:EMAIL                         	wang.mike@gene.com
ST:PHONE                         	6502457991
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:CELL_STRAIN_DETAILS           	A549
SU:SPECIES_GROUP                 	Mammals
#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           	-	Sample01	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-1	Cell count (1E6)=27.2; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_01.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample02	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-2	Cell count (1E6)=31.1; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_02.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample03	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-3	Cell count (1E6)=27.5; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_03.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample04	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-4	Cell count (1E6)=28.2; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_04.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample05	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-1	Cell count (1E6)=24.4; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_05.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample06	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-2	Cell count (1E6)=25.7; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_06.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample07	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-3	Cell count (1E6)=24.3; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_07.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample08	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-4	Cell count (1E6)=26.5; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_08.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample09	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-1	Cell count (1E6)=31.7; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_09.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample10	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-2	Cell count (1E6)=31.6; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_10.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample11	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-3	Cell count (1E6)=27.9; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_11.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample12	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-4	Cell count (1E6)=30.2; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_12.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample17	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+1	Cell count (1E6)=22; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_17.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample18	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+2	Cell count (1E6)=23; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_18.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample19	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+3	Cell count (1E6)=22.8; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_19.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample20	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+4	Cell count (1E6)=25.1; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_20.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample21	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+1	Cell count (1E6)=24.4; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_21.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample22	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+2	Cell count (1E6)=22.6; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_22.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample23	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+3	Cell count (1E6)=19.7; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_23.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample24	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+4	Cell count (1E6)=25.1; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_24.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample25	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+1	Cell count (1E6)=31.1; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_25.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample26	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+2	Cell count (1E6)=28.2; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_26.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample27	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+3	Cell count (1E6)=28; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_27.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample28	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+4	Cell count (1E6)=28.6; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_28.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample33	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+1	Cell count (1E6)=35.1; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_33.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample34	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+2	Cell count (1E6)=33.5; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_34.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample35	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+3	Cell count (1E6)=30.7; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_35.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample36	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+4	Cell count (1E6)=30.7; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_36.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample41	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+1	Cell count (1E6)=35.4; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_41.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample42	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+2	Cell count (1E6)=32.4; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_42.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample43	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+3	Cell count (1E6)=31.6; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_43.mzML
SUBJECT_SAMPLE_FACTORS           	-	Sample44	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+4	Cell count (1E6)=29.4; RAW_FILE_NAME(Raw data)=20211026_NRF2_HILIC_Sample_44.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	All cell lines were obtained from the Genentech cell bank (Yu et al, 2015) and
CO:COLLECTION_SUMMARY            	grown in RPMI or DMEM supplemented with 10% FBS, 1% glutamine, and 1%
CO:COLLECTION_SUMMARY            	penicillin-streptomycin at 37°C, 5% CO2. Cell lines were confirmed via STR
CO:COLLECTION_SUMMARY            	profiling and were mycoplasma free. A549 and A549shNRF2-BIND rescue cell lines
CO:COLLECTION_SUMMARY            	were generated using the Piggybac system. Donor constructs were co-transfected
CO:COLLECTION_SUMMARY            	with transposase (Ding et al, 2005) at a 4:1 ratio using Lipofetamine 3000
CO:COLLECTION_SUMMARY            	(Thermo) according to manufacturer’s protocol. 3-days post-transfection,
CO:COLLECTION_SUMMARY            	puromycin selection (1µg/mL) was initiated and was performed for ~2 weeks prior
CO:COLLECTION_SUMMARY            	to experimentation. A549shNRF2-BIND rescue cells represent polyclonal pools.
CO:COLLECTION_SUMMARY            	Cell viability was measured using CellTiter-Glo® Luminescent Cell Viability
CO:COLLECTION_SUMMARY            	Assay (Promega) using the Envision 2103 Plate Reader (Promega). Cell growth
CO:COLLECTION_SUMMARY            	curves were generated using the IncuCyte System (Sartorius) according to the
CO:COLLECTION_SUMMARY            	manufacturer’s protocol. Curve fits were performed in Prism. Clonogenic assays
CO:COLLECTION_SUMMARY            	were performed by washing cells in PBS, staining with 0.5% crystal violet
CO:COLLECTION_SUMMARY            	solution (Sigma HT90132) for 5 min, and washing 3x with PBS. Four replicates of
CO:COLLECTION_SUMMARY            	20-30 million A549shNRF2-BIND-luc, WT NRF2 or Neh4/5mut cells were treated with
CO:COLLECTION_SUMMARY            	2.5ng/mL dox for 48h. For A485 testing, cells were treated 1µM A-485 or DMSO
CO:COLLECTION_SUMMARY            	for 24h before harvesting. After treatment, cells were trypsinized, washed 3x
CO:COLLECTION_SUMMARY            	with ice cold PBS and flash frozen in liquid nitrogen for metabolic quenching.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was administered and this is a study based on genetic variants.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cells were trypsinized, washed 3x with ice cold PBS and flash frozen in liquid
SP:SAMPLEPREP_SUMMARY            	nitrogen for metabolic quenching. All metabolite extraction procedures were kept
SP:SAMPLEPREP_SUMMARY            	on ice. Briefly, 350μL of cold methanol containing in-house metabolomics
SP:SAMPLEPREP_SUMMARY            	Recovery IS (Stable Isotope Labeled Internal Standards) mixture and 200μL of
SP:SAMPLEPREP_SUMMARY            	cold chloroform were added to each sample. Samples were vortexed for 10 seconds,
SP:SAMPLEPREP_SUMMARY            	homogenized with beads for 2 minutes, and centrifuged at 4000 RPM for 5 minutes.
SP:SAMPLEPREP_SUMMARY            	Next, supernatants were transferred and 200μl cold water was added to perform
SP:SAMPLEPREP_SUMMARY            	liquid–liquid phase separation. Samples were mixed and centrifuged again. The
SP:SAMPLEPREP_SUMMARY            	top layer aliquots were transferred, dried and reconstituted in 100μl
SP:SAMPLEPREP_SUMMARY            	acetonitrile:water (8:2, v/v) containing the in-house metabolomics Global IS
SP:SAMPLEPREP_SUMMARY            	(Stable Isotope Labeled Internal Standards) mixture and submitted for
SP:SAMPLEPREP_SUMMARY            	metabolomics analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera HPLC
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH Amide (150 x 2.1mm × 1.7μm, 130Å)
CH:SOLVENT_A                     	100% water; 10mM ammonium formate; 0.125% formic acid
CH:SOLVENT_B                     	95% acetonitrile/5% water; 10mM ammonium formate; 0.125% formic acid
CH:FLOW_GRADIENT                 	0-2min, 100% B; 7.7min, 70% B; 9.5min, 40%B; 10.25min, 30%B; 12.75min, 100%B;
CH:FLOW_GRADIENT                 	16.75min, 100%B;
CH:FLOW_RATE                     	0.4 mL/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Samples were run in polarity switching mode for both positive and negative
MS:MS_COMMENTS                   	acquisitions. The Q Exactive Plus Mass Spectrometer was operated with the
MS:MS_COMMENTS                   	following parameters: Sheath gas flow rate, 50 units; Aux gas flow rate, 13
MS:MS_COMMENTS                   	units; Aux gas temperature, 425 °C; Capillary temperature, 263°C; Spray
MS:MS_COMMENTS                   	voltage, 3500V for pos and -2500V for neg; Scan mode, Full MS scan with
MS:MS_COMMENTS                   	data-dependent MS/MS acquisition. In Full MS scan, scan range is 60-900 m/z;
MS:MS_COMMENTS                   	resolution is 70,000; AGC target, 1×e^6; Maximum IT, 200 ms. In ddMS2 scan, top
MS:MS_COMMENTS                   	5 ions are selected with an isolation window of 1.5 m/z; resolution is 17,500;
MS:MS_COMMENTS                   	AGC target, 5×e^4; Maximum IT, 20 ms.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Ion Count
MS_METABOLITE_DATA_START
Samples	Sample01	Sample02	Sample03	Sample04	Sample05	Sample06	Sample07	Sample08	Sample09	Sample10	Sample11	Sample12	Sample17	Sample18	Sample19	Sample20	Sample21	Sample22	Sample23	Sample24	Sample25	Sample26	Sample27	Sample28	Sample33	Sample34	Sample35	Sample36	Sample41	Sample42	Sample43	Sample44
Factors	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox- | Sample Label:luc-4	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox- | Sample Label:FL-4	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox- | Sample Label:45-4	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+ | Sample Label:luc+4	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Ful length NRF2 | Treatment:Dox+ | Sample Label:FL+4	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-NRF2 Neh4,5 mut | Treatment:Dox+ | Sample Label:45+4	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+DMSO | Sample Label:DMSO+4	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+1	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+2	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+3	Sample source:A549 human lung epithelial cells | Genotype:shNRF2-Luciferase | Treatment:Dox+A485 | Sample Label:A485+4
Glucose/Fructose/Mannose	44031387	53479315	46484686	58574631	57640605	60672724	29781287	30056911	36894381	33720989	43657061	28869306	18545198	27111886	31988833	33043181	16228864	10747087	14713395	13103419	25132685	21783023	35700668	24864968	39163835	35206708	41097839	42095764	40417576	24404406	22657426	26592082
Glucose 6-phosphate	1739085	1844351	1835353	1789145	1740893	1773397	1719837	1829425	2164712	2020423	1922853	2008270	1739322	1883310	2260474	2119228	1884419	1628580	1851387	1765006	2672681	2027913	2663123	2518082	2763694	2519499	2687239	2725618	3472143	2925999	2370889	3096179
Fructose 6-phosphate	3503474	3747467	3772339	4195038	3891257	3996503	3908288	4321118	4080507	3881864	4276998	4595452	3958972	3900051	4082523	3909839	4421466	4722536	3526406	3917099	4481399	4044575	4596172	5241304	6612654	6044691	6189052	6189801	9309788	7608536	6797266	8606274
Fructose 1,6-bisphosphate	381102	425961	385027	498672	263921	248860	422064	519019	274643	184268	290721	366243	261477	308010	377089	402549	956646	1052924	919301	951002	382340	452167	501801	617210	264211	192616	308376	247267	344366	368411	255812	579156
Glyceraldehyde 3-phosphate/Dihydroxyacetone phosphate	4106481	3116117	3679895	1262284	5313117	3151304	5044230	1970395	4814238	5533389	3066739	4384678	5127936	6030636	4742645	4889163	7241135	6504306	4310053	4254323	6131703	4740771	5841654	5104425	4275325	7119479	3647125	5209677	5482965	5492524	7120037	5703187
2-Phosphoglyceric acid/3-Phosphoglyceric acid	4216697	2901860	3100392	3173282	2956795	2840656	2461843	2346023	2730580	2712621	2744456	2482592	2977794	2883582	2637493	3181731	2660253	2656078	2361703	2513167	2561079	2676285	2440894	2521238	3055860	3289410	3288172	2918009	2667664	2627922	2585339	2705448
Phosphoenolpyruvic acid	850546	1287972	1850963	1548803	1538634	2382657	2375604	1853823	2621058	1552526	2073812	1919250	1868703	1813533	1808619	1618515	2361608	2291453	2107662	2061958	3222555	2712205	2703304	3222765	4616775	4744583	5149202	4119633	3007065	2885156	1741906	3667288
Pyruvic acid	27965709	23316163	25503187	28581735	24387119	23862279	31726766	28541156	27212425	20514427	21006392	22845421	19439602	21241784	21778296	19286925	27411086	33851221	28440237	24591284	24579850	20623014	22557188	22991612	26143576	34134015	24414526	27583021	23351780	23806342	21188874	21426110
Succinic acid/4-Hydroxy-2-Oxobutanoate	375540862	381008578	385982855	440155188	378897599	398993925	375592193	360551651	346912492	302641373	339376342	352109657	287862312	301331624	308886948	322926867	336557127	326089906	319728021	327562314	314641492	276039435	349386667	357190367	402273155	350373312	359145969	365962925	517445857	451439594	397009771	519072023
Alanine/Sarcosine	198563993	211356504	194912997	236392682	160699781	198169549	217237666	227583811	184123602	148732802	184149537	208830421	147746973	169124755	167836606	166626239	311464681	332871974	289391999	311437228	223355172	202083173	240276872	271163322	239146990	206768007	220483744	230675461	293523791	254901575	225994581	309839757
Arginine	1344133331	1445079617	1410106301	1539147460	1298185014	1433287868	1379485269	1372325870	1484118529	1326552661	1472583121	1535930218	1270746018	1298712088	1270289107	1339916969	1208546659	1150749148	1026589118	1132173752	1337864876	1201030070	1325085020	1436667051	1763169897	1660059816	1625912277	1620985635	1648719303	1477245678	1394416977	1468220368
Asparagine/Ureidopropionic acid	134133855	152432541	136513950	168870712	111251175	124422658	144846483	157254407	146737961	133823376	161004395	176133514	109574114	116149612	119466987	126532783	91877947	100389919	77158515	93663034	130070139	118676467	142330403	167740627	229791771	174107456	189213719	193889760	286467903	255977125	218571952	299688959
Aspartic acid	39791811	40542334	38746965	45366910	33936714	36822394	43483368	41069634	42510670	31933059	42007758	45273744	37108139	38782393	38971951	37166974	28871600	33029287	25687914	27331178	38897056	38074904	43152959	50351949	67936080	52524234	54747896	54777376	77193003	72337798	58834351	84976380
Glutamine	1264462647	1447050067	1281229063	1570360396	1195745158	1352993786	1517808569	1555498096	1355207539	1177005294	1385269305	1487948868	1273229020	1274591258	1326128960	1464480357	961575816	903893906	731366785	876898556	1332533023	1144127804	1395061966	1599343944	2028442911	1664471366	1734121777	1799355560	2258549272	2097732766	1781996741	2389110730
Glutamic acid	933644564	954854874	992403556	986848158	889417490	836962142	1052033754	953104917	921489032	847484949	996431549	1064726355	805711014	836123481	839198846	781870375	939567872	1107831812	926549572	881069845	787587713	781719795	869743678	976192521	1265696486	1011948463	1007388153	977728887	1789149696	1752332410	1416607936	1946186725
Glycine	11560643	12547846	13985958	16713984	11241334	11298811	13776012	15194502	16973225	12776917	13536051	17822191	22187395	21449670	21547493	22568468	17341845	18138499	16315884	18123941	21690815	17501143	22033429	24706316	26726258	21126966	22849426	26056914	33853766	26118504	25273476	28559344
Histidine	227070926	267234093	250792534	310257932	205643810	259239194	298583542	288732087	250008905	198795342	257740923	290769496	225412652	259815959	247817145	266222787	243663697	282754686	213047761	210480213	251451867	215109588	266006412	304976872	430558819	342860430	356584956	363973507	552774400	427785464	357604574	571118558
Isoleucine	202588672	201326602	225509984	232000544	192658724	218287726	232704440	224501198	185587309	167015790	191926385	189647999	188110862	189310014	204896799	208021334	176159176	202120312	159226538	152766235	170264783	154692138	193032588	206637256	310268669	258941467	287409105	290639396	357380524	305576817	284228525	357863962
Leucine	209624501	221758267	221155092	233790203	209082879	220863876	243426586	264396453	192325514	182533363	226040761	218083510	182881942	223903330	216756201	219988544	168469485	193951662	161717603	176623779	172956370	177718979	207187157	237058784	325181188	305278599	318329915	315010862	368444683	362772109	314489754	453474806
Lysine	79786289	87333143	87732887	96772279	74644743	95915572	85192542	83931722	84243480	83392256	94104443	99601204	77454599	93236396	91162038	95057969	92998297	106162092	91765665	88493465	93464242	88814055	106193227	110121452	113186568	120539312	116023208	125264900	103709704	110216638	112648157	132047139
Methionine	27001876	26721376	28279792	31065770	27693554	31307563	31293646	32190326	24583884	21429912	25975468	28103820	25010411	26445891	27818228	29721243	25071263	26582545	23047109	24283522	24773114	23191597	28091409	28847892	38436494	34736755	32819406	37460916	40941669	40125484	36213618	45520493
Proline	1032185096	1006650390	1004881232	1084408999	699881628	807542480	875842538	859120369	777869519	798614808	948400681	1003195979	593745070	651565396	715515387	650110477	727646386	788746053	689833113	684727789	733384060	716298285	840827506	903901832	1629771076	1311924245	1300550787	1311134540	1889832988	1902627487	1637382636	2090470660
Serine	18997233	17968511	19842415	20707986	16925724	17354248	18413387	17698445	19335050	15941440	18891106	19875753	19682344	19406339	20800729	22927701	18586434	16849225	15976849	16097322	19481590	16070871	22167053	25707542	27078267	23429538	24042784	25494693	27168985	22454073	19385789	26656510
Valine	819964360	778833177	880590648	890239284	664710519	711432446	794198777	741371472	680564406	657095220	720473553	692464659	678058090	669311293	706816508	725017795	834459545	908538186	49774340	50608798	47053177	42416571	55386212	56652013	71390261	59729584	60627663	66532897	75789028	68817505	64020002	87033029
Threonine/Homoserine	27961874	30828557	29804143	36157291	29027431	30356941	33383249	32956531	30834227	29266305	31692887	33929327	27800915	28143674	29980125	35523605	26878576	25948925	24298512	24945106	33727541	28825123	34503914	41977072	47418751	40906386	42274552	43438907	54340317	52619305	44714064	60867972
Tyrosine	5051114	5600342	5769484	6843011	5768705	5449872	6412500	6566055	4928002	5170808	5307864	5963213	5346234	5353318	6233046	6317992	5277909	5232367	5451156	5147278	4999847	4640696	5690569	5943578	7993938	6506182	7575739	7458689	7961899	8778125	7848359	8487873
Tryptophan	19862220	21767039	20157998	24166200	19296869	24300880	27723281	23300786	21226816	18383092	35494364	22095952	20206309	23208449	20622309	22459684	17868582	18420523	15781006	16838431	18509608	16953914	21742777	22605550	35452422	27334120	26257849	27048752	31416364	31601852	31791063	37085098
Kynurenine	211764	322091	162130	195305	239039	319208	207002	344856	185504	230981	283382	260604	192022	244816	198666	132084	84778	138113	97047	108889	129498	237420	161883	137584	442724	333339	373664	408057	481123	293512	325723	439346
Kynurenic acid	7432443	3158454	2477799	1775168	1046909	1216585	6467864	1852551	945488	930440	597621	882091	652046	750149	494761	415055	1110171	666791	562733	374263	747684	589950	439381	119020	708423	373257	99563	234696	1082089	373998	341901	400296
Niacinamide	1107361453	947250245	1015954324	881039893	1094145584	1061207738	1427665097	905005592	1234991246	1483909825	1129192958	1435562977	1253589169	1412032945	1552239799	1363662628	1363251468	1406957365	1518544685	1521865275	1337598372	1154487266	1664479862	1476696067	1909054108	1985433399	1628478795	1773584962	1695221001	1675126068	1503769926	1722832999
Phenylalanine	61982719	69100225	68383617	70382133	63601989	71116266	74839172	79523300	58264095	60429513	72848785	65501716	66899687	62503849	69483780	68508898	50290422	59165931	49082226	55900822	59471626	57307958	72812074	68252566	93401844	87077520	94333020	88035159	104910254	94549150	86137368	109655443
Indole	1900483	1759819	1538313	3757655	4595683	2281652	3635647	3436341	1974260	3565511	1838049	3365959	3864371	4030019	3028241	3875408	3761923	5813212	4074085	2824278	5001904	4990547	3863996	5255366	576047	4115770	3431673	4740931	2772032	2811403	1785945	3423338
Indole-3-lactic acid	427418	504433	655684	478372	513551	496193	449514	450076	344662	401106	304350	480542	630243	617950	548276	545927	296718	144583	264111	184570	424034	409001	541248	624118	692154	803923	539460	676072	941056	860546	759080	853627
Propionic acid/Lactaldehyde	32176460	32289251	32777762	37650775	32838409	34934114	31863765	30683044	29585998	25764388	28500092	29346341	24863508	25249091	25997978	27569853	28476007	27443873	27261768	28753603	26614054	23562976	30529470	30306725	34172325	28979600	29865355	30388816	44126057	37537375	33376810	43547292
2-Hydroxybutyric acid/3-Hydroxyisobutyric acid	10583087	10869954	10582441	11894818	10118048	10283642	10349905	9479340	10311236	9022203	10285675	9941552	11472342	10925157	10957634	11323876	10921703	10839824	10094943	10575409	9812262	10083165	10544826	11392659	16611974	12766266	12520104	13619569	19241399	16911552	14384831	18396153
Caproic acid/Isocaproic acid	227859	359642	450967	323168	338342	403341	351360	477152	443461	189360	223443	170904	228965	339499	139399	143814	140322	278768	345807	184967	331427	219253	279906	251907	118295	63876	159351	192543	122132	108396	n.a.	335543
Glycocholic acid	189037	352399	298972	559766	406952	414572	359906	487145	384120	490739	296449	330628	429427	622320	418212	451765	451603	391114	353870	325109	380136	249741	428856	306366	303058	398253	468601	364316	715610	763874	662782	637060
Taurodeoxycholic acid/Taurochenodeoxycholic acid	59989	75826	62274	47408	117438	64975	86784	n.a.	86773	95330	70057	79170	60372	53994	71885	45608	24795	31036	n.a.	31172	66897	18224	74706	29923	128867	84921	69567	86178	56017	75991	56104	109380
Cortol	1402308	1019822	1061655	1820519	1855018	939803	2311444	1724016	1261573	2148812	1241915	2249113	2629701	2322843	1772106	3282812	2334000	3516690	2686171	2186559	3507830	3559200	3233776	3459985	n.a.	478872	309123	1073321	158576	77230	n.a.	473292
Cortisol	462152	93161	96843	585453	411470	121089	725510	541310	572009	756037	303576	715622	887088	668378	465422	1140853	862296	1478419	1087355	949800	1247737	1347970	1208069	1184647	32200	713330	1388158	1386942	2493865	2187393	n.a.	930840
Adenine	87989436	92611461	86184045	71158497	64951668	78480703	86547139	69658518	61584456	54295954	80181867	75747160	70859189	62098587	75612801	83151750	64385558	68187437	62151563	66951366	83193252	84166100	76569716	108024218	93368736	75836475	76522881	78734049	68212730	58935271	66508032	89778460
Uracil	8289409	8514803	8702162	8599956	8130519	8393638	7503128	7921004	8630676	7918686	8265685	7681841	7355948	7968390	7364147	7909511	7405911	7545477	7425762	7098893	7324031	7340133	8298646	7246052	9213857	8436438	7624155	8908264	8436325	7748232	7229758	7408891
Xanthine	28310851	31407118	29475432	32120141	29716398	30268921	29171709	29771348	32390192	25940772	25522395	27821354	27808910	27214327	28352059	29095942	28647710	23272763	21983966	23336855	32666808	24208919	32996988	33993325	46318369	44755977	41939935	42375116	48406562	39143935	30889616	43905979
Adenosine/Deoxyguanosine	237774460	222230527	209105522	237368503	193189444	211266987	200420939	205818696	206547628	172665320	202668926	200105248	193465942	205036473	204969415	195075471	179235650	182210233	171554170	168161627	186105326	167261703	217097570	223991736	377488101	316440743	291144919	287884527	353871030	322392746	255199644	371861150
Uridine	3122703	3264276	2957029	4735566	3216301	3557363	4228202	4020202	2761031	3160211	2880341	3872389	4413349	5088539	5734318	5198271	2435560	3308691	2657546	3011742	2554323	2307645	3442772	3268594	5610317	3792532	4197184	4093198	5030216	4540044	4569860	5925124
Cytidine	6702908	7908492	6018569	8958027	7817978	8377180	6713509	10083435	8834067	7373236	6981748	6207772	8178726	8264914	11079195	9470086	11821698	13273132	10358794	12129911	7881085	7469416	8671798	11546095	9658052	10437322	9891294	9649506	14734040	13164150	11644048	13716266
Thymidine	2137073	2034678	1901796	2132476	2668518	2534819	2650470	2680107	2248366	1731018	1916561	2080282	1333372	1484047	1351713	1558055	3010538	2946666	2409261	2531708	2085574	1874254	2152326	2321308	2966169	2375537	2197625	2144324	4033540	3560548	3034083	3959534
Inosine	1018915	1196683	920057	1785980	1029798	1381969	839006	1983652	1158636	540815	1048695	1182743	1346920	1612841	1208429	1641116	509246	451570	332713	554911	727056	582029	788763	927940	2495238	1614336	1892001	1685563	1841530	1494259	1026556	1806868
Xanthosine	3491361	3966535	2643427	4006979	4187271	4323774	3452560	4800065	3852546	3391798	3290889	4508571	4469653	4614340	5606596	4989477	6410828	7766764	8182972	8823867	4418516	4154060	5008213	5820699	4205981	5125130	5215539	5285200	8019228	7748249	8551648	10087624
Deoxyuridine	289243	237085	273473	365973	289728	266412	315751	281117	329815	241320	267188	360533	107199	129468	n.a.	147580	425324	283902	283049	447074	368371	291271	375512	412338	637281	425728	413588	562258	894639	722899	629373	996747
AMP	948936	1320752	1206798	1548189	1547024	1438681	1607847	1428990	2027212	1744571	1761945	1746891	1793531	1797541	1906526	1869629	1805035	1539052	1953459	1926542	2009085	1841543	2527096	2279577	2224123	2626398	2359773	2506339	2318717	2183149	2485880	2580419
GMP	88900	n.a.	n.a.	n.a.	57203	19372	45978	62775	36773	62440	98365	70879	53758	150734	64476	147679	134435	121973	85196	85628	129832	80870	94510	95413	80280	79266	159115	147309	136230	112661	232494	129561
UMP	584144	634651	533489	733660	704098	775974	605774	683799	816626	796483	869019	823398	865972	848240	949578	901155	820355	690973	798619	596230	830189	690869	666482	681589	874829	779295	702996	881620	848111	892592	958710	836091
CMP	13262	19740	34360	31170	75673	157704	72423	98693	89610	70784	132589	63892	92796	126852	119018	174397	126044	125813	129486	164690	104408	139357	129148	217670	134301	188230	104098	260328	255935	252687	208413	182926
IMP	487485	633168	410673	561039	483404	438857	372596	581332	579800	437768	454888	514803	568502	574412	528746	700985	313330	256293	272960	280745	481968	375423	381108	582321	625328	804185	764742	904388	827259	810294	574279	898491
Arabitol	2140129	2360874	2194670	2588579	2006297	2143097	2370141	2673537	2066157	1837858	1455607	2195964	1812669	1905113	2063881	2052968	3823429	4199577	3770567	3551383	2380884	2384243	2718432	3125191	2867349	2454732	2721427	3005477	3878196	3566154	3238995	4601269
Sorbitol/Mannitol	52706219	51999744	44886653	48905317	48182879	46322984	64485391	65969999	50307861	45902480	53025680	57620641	47891572	47176731	44820566	46000655	60300119	50801559	49485896	53674370	53586485	46338840	49023281	54753840	86107463	53484461	47369467	45144199	66275904	65946807	55568616	67001682
Erythrose	4632676	6432717	4610180	5697011	5694098	5850290	3092958	3907416	4019609	3533142	4329286	3149042	2167173	2812802	3590015	3664150	1821205	1583766	1945846	1709473	2701989	2110102	4208893	3071732	4046101	4147583	5818210	5022892	4190768	3298170	2595853	3011278
Ribose	1143123	1294470	1189044	1341817	1244214	1390839	1037521	1024473	1002938	850183	1123592	921385	675012	914431	960952	954411	918934	849217	877636	736821	867232	720749	1053285	796544	1222234	1342658	1234998	1304295	1369736	1042587	1071411	1272055
Sedoheptulose	82392	105573	132518	123463	71314	116056	76623	87004	166191	91245	96076	60905	n.a.	58247	45405	24143	68543	103575	64530	14783	82754	17106	74153	75042	209095	98963	110502	16634	98145	106705	76927	149538
Fucose 1-phosphate	2796306	2353444	2683136	2503045	2235944	2535227	2787046	2169712	3169927	2981019	3456082	3470879	2251495	2481660	2662105	1986345	3053783	3531405	3115718	3207088	3344885	3546537	4044005	3998764	3281665	3548777	3488437	3181685	3662491	3667747	3481461	4161444
Ribose 5-phosphate	1008696	788276	874637	825518	1068357	886064	1056003	917075	1031504	1299293	1156636	1378449	1206634	1280618	1466782	1414500	1164494	1311312	1223651	1157195	1356693	1211007	1608883	1598894	1469245	1772487	1535312	1654562	1646034	1388800	1515690	1686079
Sedoheptulose 7-phosphate	122103	142366	97193	145036	95089	180560	153062	106734	128455	99612	194434	154153	117139	134849	176531	130675	81042	n.a.	n.a.	97600	94998	64943	125266	148768	282299	227102	254692	191477	231409	161579	186043	219278
Glucosamine 6-phosphate	360434	353307	338292	373648	284082	305429	306341	263989	324391	285587	349568	328470	300582	293151	293279	265988	403841	450791	380514	359510	427606	339746	470169	456733	665373	614659	554443	542065	917038	839685	658126	955368
N-Acetyl-glucosamine 6-phosphate	2028918	2368268	2187643	2557138	1989834	2204309	2396149	2516841	2552681	2208038	2413953	2810479	1619320	1788639	1840281	1958073	2481386	2705366	2206058	2346911	2105262	1836855	2303821	2533290	3214635	2839135	2662583	2803899	4804050	4411777	4152949	5162189
GDP-L-fucose	180742	181934	120689	129993	121285	153343	150306	176924	194883	103297	187089	115506	121360	116951	164805	112267	206810	243364	187170	228746	147511	121402	134659	153096	204508	203429	176206	253172	185579	207701	147208	186830
GDP-mannose	222429	222423	229657	185352	180744	185866	206887	200278	209119	213954	236119	226093	142087	183292	203844	215909	189384	227627	132077	185074	188084	194626	246133	229699	269358	206740	217718	227448	366907	224084	238622	273030
UDP-glucose/UDP-galactose	45739	144736	143665	232932	125142	148871	192650	70039	196757	163992	217306	240743	201463	149253	203958	169770	204419	149928	181218	170011	228953	204424	177494	217053	213309	186208	242987	188871	192187	263830	182411	247945
UDP-N-acetylglucosamine	30890593	34445432	34914980	38046668	28870586	31062362	34658703	31612035	33290403	28664691	41258381	43090626	17607531	19781852	18888042	17643699	64382183	76092143	47508891	52685687	37979190	31487027	41735477	48291549	85906680	82675120	65165185	68975247	175508293	162570868	145941973	195705372
Urea	18772386	21113378	20053347	20630383	19375651	21018780	18297963	15869270	21720095	16885444	20575933	18113640	14318929	17801369	16672618	17586063	17773080	16436317	14005953	15391976	20759126	16782604	20189945	20073201	24948411	24936863	21399125	25093749	26645627	24439362	19584419	24127740
Orotic acid	523148	425332	400355	468357	393930	476297	314214	352489	555279	348196	520080	478746	341004	301198	292747	284532	377483	447973	340743	406793	754813	1000424	579312	797389	885621	663157	715901	348548	1849598	2648410	1372600	2748211
Ornithine	1210790	1241120	1158979	1337687	1023623	1014233	1001169	1220233	1174572	1021088	1213168	1150855	977129	49799	1061732	1089754	925627	729225	716361	655452	1050383	964344	1169819	1562185	1837535	1738321	1868796	1797076	2148731	1848721	1872674	1878043
Creatine	1282123372	1365898961	1306978362	1443923494	1089488280	1232798733	1321463523	1367795468	1294936300	1155171269	1297676547	1457688603	1125399176	1240748864	1314560243	1278771427	1219358228	1303322706	1160999542	1266329298	1303756192	1191121050	1478299943	1517621979	1527580994	1349076834	1389424412	1469617023	1953863566	1737219805	1580983380	2004464204
Creatinine	755912	552671	384335	367976	394046	495879	568659	596027	265170	389548	480699	396300	442981	493781	464021	507716	277712	299825	328084	369873	417254	436239	373529	352006	346510	439696	649802	369359	800814	798656	550138	521491
Citrulline	9610823	10457028	10265699	12799510	7810370	8547258	10257839	10614357	9526644	8429175	11748624	13020783	7125921	7257378	7280832	7368645	6882614	7744932	5669605	6419403	7516919	6926932	9346966	10523359	21368313	16944882	16994684	16316912	36494990	31976194	23569226	39173308
Putrescine	43914742	40515776	35671845	37505258	33862502	31000990	23379391	38622291	36029954	49484289	44541048	43555835	23671637	26010748	33833134	32033362	29169914	25810862	23956315	34236861	32709770	35285815	33055014	35552128	22403296	24661417	24365176	28606919	29002679	24868565	38182002	26610191
Butylamine	321823593	322405302	320602354	318378246	317199297	317789005	321585048	294506052	319770002	295299083	320385801	315976005	324674006	321104226	332215724	303968758	336818889	345063288	354232040	321022806	328311061	334463918	351152424	357352235	342275485	358326349	366576325	342494828	377172472	364989235	305574897	384787056
Trimethylamine N-oxide	4317418	4651319	2130891	4644155	4061112	4977034	3201892	7027216	4533266	4179284	3964975	5175161	4336676	5207180	6727233	5144994	5677510	3748413	4829019	4078887	5502481	5331359	4874161	5609480	6418832	4592595	4701946	6235672	4215987	3336587	4399870	2560459
Dopamine	24963503	26654895	26225156	25423715	26581522	23820436	26868401	25906162	25811908	25938078	26897921	28386920	29552470	29264003	27558275	28636523	28469508	30212091	28407036	29514520	28516504	27474188	28754325	29065750	30528992	27351779	27428588	27482396	29807698	29309609	29546852	30704387
Ala-Ala	259842	292071	289338	374803	205806	293254	187825	250510	269902	233497	244170	189855	151264	260714	280824	193549	288963	320648	112638	229030	256415	243925	280950	344569	453669	409143	258693	402216	590651	488389	346376	409936
Ala-His	2145430	2542471	2049142	2477685	1447506	2180935	1942821	1867586	2354368	1545126	2155247	2607837	1865255	2200308	1879782	2229542	2738458	2670159	1933218	2195460	2386378	2033038	2591667	2939033	3804554	2842090	2927124	2941817	3915886	3110716	2283888	3876250
Ala-Pro	1095266	1214236	1179515	1094584	1093881	1394673	893886	895124	1222019	856145	1125609	893085	855988	885080	727269	577565	1128723	1030543	825465	796633	1290298	1283537	1252454	1388429	1761993	1797150	1659754	1823461	1732483	1533686	1341993	1943965
Ala-Val/N(2)-Acetyllysine	39112813	41892195	41042370	38165797	37921726	40212660	38837468	36015234	42140308	36766807	39841354	43019000	35002544	39870503	36394940	34236168	42363848	43309542	36314544	38250504	40902562	37752250	41209273	45140270	50622356	50418931	49567585	53759477	58828054	55663679	45606888	61220600
Arg-Glu	1178746	1369280	1299398	1569022	975394	1100538	1000501	1074878	1438388	922099	1347801	1235501	967438	971910	983023	1035826	1950779	1766268	1430314	1478909	1634116	1350810	1606878	1926414	2513053	1884240	2016009	1964913	2374597	1486879	1109757	2176188
Arg-Leu	11645431	12091102	14640256	13619848	10728039	14500866	9319975	8815589	11326804	8897435	13009936	10277116	7641978	7792548	8729199	7865244	8981092	8371063	8592002	8452395	9895781	9771697	12680534	12032366	10980040	9723848	11735515	7869702	9538390	7449291	7360607	11210972
Arg-Pro	2029037	2273546	2424053	3074670	1589203	2749746	1752296	2511394	1933772	1313712	2339574	1837309	1216903	1422495	1607169	1249540	1669295	1506714	1294832	1308094	1376253	1498163	1537632	1766374	2491563	1753059	1950787	1654609	1954050	1979191	1543486	1853896
Asp-Leu/gamma-Glutamylvaline	2066399	2303675	2276288	2544714	1210832	1472804	1476881	1692333	1957488	1801557	1980174	2590310	874038	1269803	1073628	1199072	1455049	1292655	1318625	1174842	1663830	1343792	1797187	2162831	4219033	3406439	3647491	4096563	3673407	2847832	2627031	3554690
Asp-Lys	2530436	2923821	3851723	4144078	3018761	4855281	2702576	2661394	2979353	2201505	3741731	2761184	2084864	2224907	2394967	2060024	2879092	2662845	2498330	2194187	2946520	2963724	3951844	3691342	5033540	3528500	3777206	3592148	3766243	1999418	1962812	3513156
Glu-Cys	846043	1112938	955586	777139	750118	636488	1270258	677803	1111888	715646	1403138	1135994	n.a.	180277	n.a.	87127	9398257	10215654	10133312	8673158	1894675	2183898	2388280	1836909	2265722	1988612	2060448	2081364	1591560	1636089	1108714	1380254
Glu-Gln	16670137	18334504	15836291	20668548	12471925	14012598	15496088	18442700	20242304	14612189	17032455	20135163	19089766	19418227	17799454	22555137	23004987	22005114	16778837	20130159	25233633	19491846	23779651	28328453	29153062	22625060	25612701	27637610	31489541	23454513	19594599	27342472
Glu-Glu	3437420	3179635	3897592	3582936	2327676	2793161	3513034	3491224	4066927	3008848	3862217	4522939	3230713	3449807	3642192	3224477	6219670	6403111	5791342	5115394	4234816	3826177	4423053	5604351	6523233	4476416	4975042	4584614	7898876	6597975	5139227	7126360
Glu-Gly	156474	89449	163271	n.a.	36736	90902	226757	127163	197210	33169	171225	213600	170071	136390	211778	212267	407243	310547	340326	221076	228784	304627	191965	338781	507203	263606	301104	332459	434931	213874	242880	384604
Glu-Leu	117007	147730	146428	194849	139591	106864	155091	169686	136231	93382	208444	114331	58129	126396	65690	96746	611821	623973	493137	475405	240986	217523	188743	276476	281642	285672	257941	278321	234391	189466	138354	212302
Glu-Lys	3512582	3942540	4917268	5485658	3405808	6593091	2797692	3047182	4194711	2651513	4332255	3408376	2099137	2931511	2998158	2803783	2685412	2731165	2091307	2335952	3475468	3275301	5187715	4467267	5868840	4404668	4261602	4127844	4278890	2649752	2199753	4071318
Glu-Thr	57208	199883	152389	190730	116326	106234	n.a.	121394	70173	134720	78831	139629	52917	139577	94507	50031	931046	999179	821154	802780	227754	254391	211942	298588	235483	166666	127339	195005	146483	301739	116598	114699
Gly-Lys	879580	746322	1037080	985767	823995	1255350	650987	674529	781646	625455	1152346	828515	487138	682377	720888	614426	673156	739632	549889	677867	922954	813063	1322052	1022901	1145677	1324088	1126092	1259233	1065753	873624	671123	1067153
Gly-Val	3396949	3613335	3686836	3163640	3814749	3306634	3613740	3742747	3459285	3836852	4486878	3479009	4218922	4062421	4082325	4246544	3392580	3468958	3777740	4215130	4082823	3937073	4436111	4050087	4196507	4380007	4721733	4379255	3974613	4003804	4007116	3944614
Leu-His	458948	595226	476383	659661	457015	529120	525901	530209	543125	529639	744556	637278	348675	508249	432200	491736	1003186	1442687	868963	835352	806735	581685	845052	970723	1096111	1064340	896454	964554	1409544	1805715	1070890	1687280
Lys-Gln	210584	262409	296063	425807	304679	452372	186339	307364	210630	173030	361015	258352	171699	163801	226584	166600	370708	522722	417337	405936	197051	335255	436348	398383	694859	356141	408337	367105	477539	206504	149626	439247
Lys-Leu	6241742	7474600	6265426	6411485	4122496	6650572	4247152	5699586	8476679	6642032	7806624	7157503	5974889	6984849	6689657	7266582	7240839	6135411	5845489	6752253	9237566	6736181	8308993	8060876	8257802	6841171	7474368	7651839	6605049	5055344	5450629	7193062
Lys-Lys	278650	438331	613953	520158	561467	935163	490912	353797	386772	327011	798373	563405	182430	249203	344277	384754	651840	824614	508696	650375	832084	811287	1049086	1030474	1616566	1124186	1572014	1281868	1604224	796033	711619	1510890
Ser-Gln	123507	158220	45506	41400	64041	194084	179112	149901	142415	190832	214216	241378	47209	130501	41203	223680	238314	168349	155962	212508	217626	176462	262300	243778	387212	356741	159664	208995	226699	125141	99562	307129
Ser-Val	375414	313580	398152	249579	419666	305387	592848	415566	51079	22594	315183	263166	116221	99815	123596	57564	25459	214000	76488	216323	81910	69506	398900	422958	448639	293190	271173	575972	821412	1065841	704529	1276578
sn-Glycero-3-phosphate	531823	252961	260347	289666	426768	495304	505436	435913	525241	389957	407175	374958	371845	616034	551041	590509	947544	1073714	699267	730187	496299	564300	586663	561066	624268	634228	398726	529298	717864	593923	785930	763443
Carnitine	1684201389	1720567501	1649918949	1737486356	1502801328	1648108850	1881308096	1785647294	1263927710	1220704294	1420087219	1444509063	1488236448	1555828680	1714056201	1533860654	1665775709	1783140271	1633275076	1547010683	1278416798	1291778520	1403229854	1516225359	1623396903	1338751218	1410955926	1415561149	1676470992	1686399482	1389674279	1832191586
CAR 2:0	195362688	205421963	219685182	217258700	241286648	229886957	255333944	244601312	188616699	174706712	177464723	197955499	195399580	194868234	191883920	191661149	320130780	346898564	335811144	350123455	222566562	199924676	232996969	260930034	324467635	270094648	257808193	289783011	472388375	368566747	301808244	407382486
CAR 3:0	303000892	345743564	341130984	358374475	268380069	296089621	336053644	293913897	274733557	244422266	312673930	299663512	380021091	381410004	374292219	357251906	282260858	371465297	303841575	272233024	266716382	277287685	321511628	309645028	432776708	378696732	386392105	354999118	595016649	543053485	476491734	626119386
CAR 4:0	65492385	62424279	67203539	69886529	67568450	68903976	81048952	69766613	61121048	59313777	66178887	74313887	63005277	68260778	66996317	61994938	67147568	71278001	64483603	55677150	63122648	62615232	70243433	83023410	89727849	79515536	75624950	73266005	93365391	101859189	83310530	102028527
CAR 6:0	1643919	1457517	1858951	1659755	1730509	1910495	1984172	2371768	1508999	1452962	1795302	1838829	1320714	1739085	1591147	1411579	1901896	1649414	1443675	1496266	1274578	1451547	1595566	1930014	2237965	1951805	1729112	1909275	2276656	2298287	1866934	2785072
CAR 14:1	229561	306685	334637	680533	358131	308107	1172578	875825	403630	597057	568060	453395	1255360	1688318	1297660	1039571	684841	716792	769342	320830	460946	251426	403220	533185	287989	1199331	925878	1178946	301299	698737	354601	311047
Azelaic acid	2939945	5087435	5279466	5979386	5577575	5566797	6528857	5384281	5351396	3096678	3453780	4779666	3090062	4071187	2764960	4334183	3231155	4574824	4480174	3140309	4457479	4106179	3569480	3895940	2492721	3203993	3858484	4621933	2990914	2941298	2416992	4495532
Octadecanedioic acid	114347	423788	611803	475827	590626	488091	405507	357250	459930	60493	40333	103623	65046	133287	110036	177013	78500	179117	119406	105744	248950	126982	187173	135787	122639	175720	123718	146758	172593	158404	147334	372421
2-Hydroxymyristic acid	28182	40154	42083	79859	46355	54415	70976	25615	22054	36290	55059	64583	29153	30872	61049	57510	108345	79769	50412	30573	37035	20407	43510	75431	48118	26300	24438	52901	58721	51584	54100	112072
2-Hydroxypalmitic acid	162975	280281	313374	311541	266400	249853	362695	275350	225289	148646	210093	217992	214045	130716	164713	175031	213639	169945	271511	188204	153549	125623	227924	214870	258912	185659	171968	164849	302579	309411	283324	497812
Phosphatidylinositol	1105446	1231262	830696	1493252	1786169	985968	1116840	1315256	1130843	1566046	739237	1387973	1340222	1430568	1602159	1480023	1427439	1770732	1959244	1545682	1336724	988819	1190036	1062904	737364	994078	1094515	1000731	1462608	1523898	1156445	1198917
CDP-Ethanolamine	933676	968512	815981	1050464	970060	912341	987610	1113877	952880	801291	981103	1024532	1009483	1093618	892849	1170070	1279807	1287241	1200395	1367104	1068582	990511	1038587	1295149	1534110	1149018	1338358	1301262	1114477	1002704	942882	1282938
Phosphonoacetaldehyde	9152516	10616665	10892964	11276629	10528561	11050308	12812828	11930474	8450735	7257712	9394341	8342144	9382127	9972920	9268718	9152663	7593138	8268474	6811644	6325632	7705573	7907741	8508684	9386135	13402979	10417627	11277792	11505762	14995920	13292112	10952469	15662082
Phosphoethanolamine/Phosphocolamine	530523	670060	606089	525496	449779	563063	615034	605212	1410137	1152535	1123545	1292463	1166570	872682	909867	1061395	1999530	2005419	1753497	2206997	2336163	2426817	2680398	3191420	1929663	1310123	1008350	1206896	2069479	1514644	1135745	1752077
Choline	2789830884	3021269063	2711949746	2932709369	2872154081	2828273240	3488438221	3108221485	3241832087	2965473813	2604582335	3122846256	3556031313	3508060488	3717080016	3724272045	4131568373	3940531131	3836302815	4256302106	3378986602	2733515192	3691665285	3651833178	3548424435	2932260391	2983405734	3161762284	4124838308	3185486679	2668005889	3401056424
CDP-choline	382447	431640	406074	476705	427889	301628	600083	424015	563007	531942	551102	651358	695405	737252	830769	748157	966050	1179366	1114405	1027026	829902	808182	975145	829967	774842	767105	725621	639704	767906	775903	555900	685670
Acetylcholine	201199477	219152421	188528060	220773202	162324559	174430525	210119136	211510289	166319829	160491074	170078663	180559144	184008380	189724877	213850803	191564575	205345101	203630466	182838634	186380172	172213851	166137660	185899904	202207369	199564567	176063726	181471581	189173444	250133665	226133179	190481499	246770802
Choline phosphate	3554121771	3966456905	4288743860	4240002991	4100969021	4273420003	4937338519	4390166581	3328255317	2712526415	3521701742	3328624878	3560480321	3679162388	3606456564	3559143847	2833212835	3054915360	2704466089	2408366474	2937244042	2932278269	3291554278	3539648502	4985386154	4056312795	4427351058	4342944622	5883076446	4878562777	4198783417	5721751470
Phosphatidylcholine/Lecithin	4676643	6487691	4751586	13877132	10540212	5786485	3573463	7619182	8628926	8092636	4952900	6034229	6124566	10859912	6092015	4568480	5714844	5880331	4246423	3655194	6695759	1130526	8543054	2983722	2062176	5210010	5089330	4174329	11256637	7430192	3280572	3167191
sn-Glycero-3-phosphocholine	161929570	195423106	163825652	172485480	163597634	199870266	240763034	176984042	203026123	170103279	200307579	209892574	157106021	171800245	166568766	182360706	475816998	512581973	428213882	382634003	246014853	230808150	302035058	275538735	319976495	285413432	263097050	289319444	582079964	636355953	466680592	585999535
LPC 18:1/0:0	2776796	4057758	2598216	6026563	4534922	4230575	3930471	4916484	5771572	5737928	4389818	4761134	3964757	4873993	4232319	3836767	4440928	3362421	3868510	3992654	5109464	4002060	6461950	4418679	4545899	6102719	6371669	7204187	10069328	10396613	8456751	9938164
LPC 18:2	199936	n.a.	126758	318825	345534	99917	55011	154849	78188	231352	149528	226820	196199	319141	211325	107163	200186	263508	343058	177653	353021	220009	424503	301420	168255	480928	621010	342574	302036	686030	651297	644422
Thiamine	2729614	3371309	2958883	3317536	3697027	3509498	2897234	3191870	3152469	2872972	2755399	2644207	2865019	2704690	2972051	2926566	2487743	1945666	1863318	1930144	2695024	2807995	3301117	3536944	3845307	3934708	3690980	3486139	3308684	2395204	2111417	2907810
Pantothenic acid	108591105	100493989	110788020	112433628	132783666	129775519	147724729	131721381	102728073	89218169	96729391	105322593	76376337	75087927	74046887	75622990	131804956	142189090	118423902	119935064	113494499	102387247	113356366	131564055	134161524	112441028	109021858	109921469	198646542	182568957	154311784	198783302
Biotin	10429117	8783781	10215750	9302317	11853859	9940724	11349065	9372733	9729123	7053213	8451267	8557805	7455436	9204477	7690477	9050081	9623364	8403907	9193283	9804848	9556326	9469599	7702412	8698813	8575665	8671875	8313456	9426731	10243420	11782219	9114150	9355143
4a-Carbinolamine tetrahydrobiopterin	182188	152084	189865	172329	184182	123925	140781	128398	175289	141189	170251	114963	143342	173686	178609	154501	85569	167027	83419	154937	174105	133199	188470	164012	200061	252915	152158	200355	196078	160160	155335	227243
Sapropterin	1969069	2244251	2511174	3091521	2445522	2938309	3336913	2629949	1915193	1360815	1928335	1814013	2571225	2865398	2583939	2870234	1258072	1463854	953934	818442	1403170	1708934	2005829	2152847	3022894	2292192	3192534	3069796	4515669	3624387	3477202	4156328
Nicotinamide riboside	n.a.	329922	348561	412031	447606	284594	306983	503023	279643	282376	343198	354800	102112	74099	135679	81577	837963	967483	658266	809878	372008	379924	426323	460537	426927	355989	486070	373473	388439	356851	237099	390504
N-Methylnicotinamide	335988135	343905096	356438683	352062712	340101406	351763484	388556504	332352232	313285663	292440240	332133927	329515151	379740670	362551049	440328887	394793638	393881749	409881967	400365670	382687144	331677977	326731992	413471912	404260550	420714057	384034309	339590382	403128220	410768476	370563945	309027687	415832405
NAD	6792086	7895397	7121714	8275434	7518363	7095562	7260560	8317628	7523388	5853302	8134058	7396506	6544897	6366749	5758879	6124329	14336310	15068344	13479931	11811912	8211163	8659634	8347178	8992667	9223837	7180296	8522037	8260349	11790517	9784330	9007979	11998382
NADP	n.a.	62006	218807	108723	257914	311550	185170	445313	402211	552610	417105	517073	331379	362977	398512	337355	1523240	1461156	1270622	1356751	1005810	918259	1023679	1303726	1056905	1086128	1156276	1075341	1193595	1074438	795738	1331226
1-Methyladenosine	1724300	1979278	1760397	2603905	1612843	1764316	1955020	1955499	1949026	1948588	1621227	2071221	1528428	1930095	1584590	2178657	1881030	1638999	1507657	2271300	1724860	1692743	2252945	2099731	2460429	2338842	2017076	2664721	4399688	3361785	3413352	3771693
1-Methylguanosine	312400	63943	172031	654131	1388522	150243	1436913	849470	663726	1155287	173685	800255	953122	1378191	645079	1444318	949729	1853687	1204967	1288758	1824155	1329702	924773	1418135	n.a.	n.a.	54999	247570	68026	180810	n.a.	60249
1-Methylxanthine	1985977	1923597	2182060	2051459	1522441	1567579	1910900	1848522	1422640	1255784	1478487	1657604	1298072	1406488	1678862	1421438	3034613	2844683	3435594	3138072	1790572	1639535	2002771	2062718	1934700	1327647	1722462	1589263	2204024	2058878	1457837	2264772
Dimethylxanthine	44228023	53545256	95719712	58624456	57808046	62336632	29865697	30151133	36938557	33745315	43755583	29774453	19469510	27376465	31908176	33072423	16497537	10775781	14717875	12974988	25448709	22490054	35726890	24819622	39234809	35300532	41711027	41998363	40349540	23761732	22012254	26588932
Dimethyluric acid	1447833	1149389	1202967	1313450	1537690	1442489	1322112	1343441	1218983	1354295	1670174	1833574	1611377	1414196	1713149	1536341	1374341	1613703	1384626	1551022	1631462	1785671	1501848	2028017	1936710	1544131	1546362	1330317	1639985	1428129	1781463	1738135
Betaine	819964360	778833177	880590648	890239284	664710519	711432446	794198777	741371472	680564406	657095220	720473553	692464659	678058090	669311293	706816508	725017795	834459545	908538186	695459293	775840780	694385121	641326603	783312533	839058024	930674135	786859151	863016414	886726064	1091190615	961270578	824886136	1139369751
Cystine	376900	268055	293639	287381	199064	277409	193623	299618	370995	292958	317599	275785	233796	207034	277962	286266	240189	272074	148536	212060	182171	165170	197144	323000	384616	177651	323676	227439	267572	211733	119590	264884
Cystathionine	1223359	1399772	1367796	1600779	1289837	1362761	1544229	1504933	1126542	894995	1205670	1263703	1724607	2023647	1751392	2032995	569530	534190	462370	517637	1051206	908655	1047581	1224313	1951790	1540305	1678666	1626581	2561740	2466474	1967481	2722455
Taurine	74229830	74904875	68174698	76619357	58779539	60087193	78900059	81339219	50065979	46548265	62400015	62283296	53746056	57172527	55654888	56457742	124035733	126565373	129280249	117888712	70495269	67794976	80083958	85042965	63089538	51276399	56167964	52122580	77530133	68034416	57734508	75777600
N(5)-Ethyl-glutamine	1806690	2283914	1896682	2644433	2035345	2077308	1993692	2549245	2439346	2113550	2358090	2623062	1735409	1811438	1862598	2036485	1403624	1403338	1020913	1320766	1846626	1787155	2066317	2613438	3976371	3552187	3358802	3955438	5365593	4877210	4327692	5335962
Glutathione	489107523	519864242	547253349	544774170	480031481	524902391	543487893	508686068	551405077	507706292	575245660	569835698	171042678	171811852	168549608	151418871	1437033087	1489779441	1495103826	1423966375	727307185	714911405	766394500	745112830	730337929	701290565	640425407	651831548	577376807	514089617	520422218	597335923
Homoarginine	11430882	13643249	13636163	14856091	10657834	13155418	10917929	13223015	13869382	10917056	13164892	13430734	8544483	10422665	11196453	10608874	10514466	9862374	8702433	10119668	8123614	7194844	11403770	13005244	17340597	16556514	13449302	15805457	15872507	9614199	9535881	9394738
Methionine sulfoxide/Targinine	4662865	5061349	5069839	5807393	4715501	5418487	6272358	5812815	4345525	3935498	5041761	5290144	3602840	3982421	4264145	4304963	3094415	3297116	2441749	3297980	4124158	3372980	4151137	5094134	12876012	11249909	10076108	10682564	14407242	13895645	11801153	15537527
2-amino-3-methanesulfinylpropanoic acid	7204298	7078550	6997270	7395893	8065964	8633902	7495809	8960336	8416981	11080785	10639244	11108758	12865946	12399849	14260376	14059548	14411361	16333719	15864429	17216284	15316132	15822855	16346097	17109724	16739805	17237519	19060326	18547872	23132412	21919901	22268581	24144721
S-Adenosylmethionine	34320915	41360858	36260206	48757069	35643511	36639826	41131379	43194899	40050620	30832134	45722810	44781213	39575985	42466823	47864992	50841219	52098915	57905801	40916935	42285433	55812716	45533348	52440991	70994011	60075938	43054390	52324378	49509294	71320481	42725972	37741136	72610624
S-Adenosylhomocysteine	6376234	8101551	7366569	8696813	6573144	6118972	6510784	7271512	7001803	6433538	7436635	8631482	6481998	7314183	7070335	6567194	7198567	8482743	6669764	6980578	9082722	7566722	7735260	9771196	12550657	12233003	11512955	10710711	12579677	12754874	10812315	16527129
gamma-Aminobutyric acid	75008060	74239343	71808320	73418372	62981506	65898154	77252008	73548233	50260543	48955742	58142097	58547146	85918842	89686219	97167998	89555267	117719635	134517833	119591857	110350526	69185678	71942167	80921614	88706258	82331979	63896201	63355039	59654379	78916930	81404535	67283084	90190250
N-Acetylarginine	606587	601454	707575	986213	632037	801744	671517	826585	801004	565621	766894	912948	747755	758901	750875	667468	629872	774748	589509	674337	815247	635411	908179	620323	1270625	902254	992462	1140364	1371190	1208458	1204501	1186725
N-Acetylaspartic acid	3972348	3795649	3894796	3834601	2842020	2790717	3295185	2528550	3867425	3458843	4465417	4466068	2940638	3157987	3185101	2917167	3163877	3365482	3282178	2608167	4054788	3951174	4538999	4468714	6393438	5383257	5218614	5071719	7405655	6905983	5712021	7508472
N-Acetylglutamine	836012	1215713	1181553	1125994	1216600	1062722	1224158	1070626	919935	939901	1062205	1158356	789199	853661	1042799	1013023	951167	1057103	877498	849318	907060	682531	994986	1066020	1370142	1157604	1079082	935241	2150072	2220264	1709449	1952356
N-Acetylglutamic acid	420545	432445	470000	451079	459044	696720	338594	285775	480968	447769	388626	371741	364650	435373	480171	369758	371707	395446	372659	355393	476672	446686	473823	408426	510727	620033	668806	571392	448357	476787	477943	561270
N-Acetylserine	933644564	954854874	992403556	986848158	889417490	836962142	1052033754	953104917	921489032	847484949	996431549	1064726355	805711014	836123481	839198846	781870375	939567872	1107831812	926549572	881069845	787587713	781719795	869743678	976192521	1265696486	1011948463	1007388153	977728887	1789149696	1752332410	1416607936	1946186725
N-Acetylleucine	3458956	3601911	4422462	4524471	4676121	3058034	4843351	4657909	4209973	5337967	3025165	5320581	5201462	4904710	4397500	6042523	4635054	6892014	5723336	4518171	6786296	6469004	5565764	6898999	496210	2902520	2337888	4816839	2783025	2761482	1018417	3321347
N-Acetylhistidine	15743682	16622954	16546734	19658969	13473132	13603453	16221178	16746846	15960238	14376674	19539577	19206588	12976165	13631655	12671955	13759939	11336600	13174013	9119176	11442114	13896650	12526660	16557017	17785822	29435610	26158408	27388652	25780536	37358603	35979586	30308274	41381152
N(6)-Methyllysine	12854285	14160602	13769880	14703636	12186947	13017532	12751881	11954996	12964495	11824130	13442481	14241542	11583940	12911903	11469860	10979503	13045193	13844581	11012231	12033649	15752743	13424880	15305648	16164765	20175712	19435501	17134151	16839374	19725353	16804964	14365866	20284472
N-Methyl-glutamic acid	3614567	3777958	5300474	6622191	3284879	4436081	3725959	6703358	4682868	4037233	4108703	4760622	3819265	5093362	6230261	4061418	4605020	5038859	5483594	6080361	4851676	4976043	7528396	8375277	5955899	6802270	6005228	6621110	5466691	4579604	3486782	5324577
N-Methylhistidine	38983560	45361794	41857727	52301377	34439918	44454779	46940699	50160310	45899969	33270569	44631098	49430592	32969365	36681255	37418135	40212723	31467940	34037206	27015421	28535743	41536112	33830016	42908776	51116878	86039555	68652922	69279113	74118163	118116754	94775253	81589668	109524417
N-Methylphenylalanine	7764301	9005816	9920740	8067017	9943075	12748868	8798458	8144018	7159693	8473316	6705310	8222232	6817924	5977566	8403049	7008386	9584097	10748224	9735927	10074272	7181840	7871315	9399692	9483343	5783547	6468443	5253188	5970402	6636978	7750123	6363695	6565615
Dimethylarginine	60454583	70994391	56628186	71014831	50382767	59218348	57825895	61476159	73209245	58592310	65685766	75412671	51250469	55072293	52978636	60157700	47543800	46200601	38380923	49675338	61154702	48038384	58816960	66434067	91467987	90444723	79857478	84313344	82243614	76412103	76970542	85478460
N(6),N(6)-Dimethyl-lysine	7673886	9459514	8556532	10055429	7152831	8065956	8263312	8969033	9005167	8013925	9133906	9002209	5897159	7508344	7403429	6940570	7850769	8702425	6319547	7560738	7930196	7719969	9400565	9898543	13299400	12771732	11439409	12353086	13137050	11896691	11886696	12515647
N-6-Trimethyllysine	38525122	41427622	35924220	43149817	32583923	41861224	37107953	42272886	40843890	35809110	37667738	38978237	31967561	38778707	41570245	38574700	36405635	36709877	31155596	38552142	41543750	36063575	44249926	47427768	55288965	52609510	49651601	52212363	60257921	57723156	54280562	64021707
N8-Acetylspermidine	169821748	174164660	161499702	180194526	128438326	155806278	164837618	195547292	201965177	171366884	211420486	229037360	109691610	110968690	120731619	126462298	143442185	145547337	113617494	147752150	166975725	140517903	187776279	216607888	306898946	222474704	262417196	242145375	194399819	169817173	127794073	207033032
Acrylic acid/Pyruvaldehyde	5212440	6387859	5572247	6070942	5745119	6414643	3255801	3494499	3823866	3404610	4704356	3252180	2191370	2937866	3618869	3500148	1936941	1620375	2204786	1608864	2566563	2539434	3816563	2654488	4126215	4216988	4598104	4524270	4196265	3382604	2603753	3086975
Adipic acid/2-Methylglutaric acid	2884340	3375103	5315832	3346153	2303268	3232393	381791	2005936	3985001	3376528	2592414	2537199	3167867	2129705	2291513	3000829	2600520	2891310	2427639	2907466	2641754	1576619	2442797	2540921	2399922	3906699	3081610	3205306	2111131	3391514	2424540	3283712
Cysteic acid	147437	218262	189730	184341	137158	254316	177724	169635	236610	192247	101870	235515	244919	272699	235300	282993	162399	197194	147876	154046	180371	177795	229674	227988	346155	212234	207787	363916	345157	329569	292004	354648
Crotonic acid	11261657	12404740	12089198	11476403	9376308	9477796	13193281	11480377	7138758	7332003	10298018	8939155	13411274	15033445	15411060	14043258	19544184	23870497	18634755	17268330	11331348	11529726	13493364	13428179	13091792	9354523	10347237	10940911	11234849	13655696	11456139	15132079
Citraconic acid	2327133	2783644	2848593	2934641	1888307	2277266	2308661	2783271	2657439	1987799	2965923	2618566	1889356	2245466	2480253	2064789	2410815	2053684	2105220	1882786	2419912	1990352	2686398	2642257	3133154	3054351	3030390	3016185	4564657	4211422	3593158	5245313
Citramalic acid	8623617	9223890	8595728	8890802	6915521	7718441	7664458	7825612	6916584	6186248	7315788	7262997	5773493	6130255	6158772	5800108	7706744	8523800	7389408	6851322	6706368	6605401	6972728	8279922	10010021	8370976	8441464	8134782	15062335	13814358	11483429	16150668
Glycolic acid	10703369	10709426	11512869	13633155	14314973	12176748	11407476	12336822	12380187	12335692	11473551	14781995	11757030	12513323	12903440	12859054	13007362	13031735	12797525	11415443	13123322	14059610	12711703	12667542	13192934	13344157	13241052	13178114	15077330	14002075	12868187	12826966
Glyceric acid	131180	110026	301051	172631	n.a.	170681	n.a.	135865	205059	141860	166588	122299	103621	162094	177743	253163	225522	188015	105289	194177	189561	174616	140555	195776	170459	228698	169979	186686	170049	171932	95161	144780
Galactaric acid	129540	138476	199249	153177	133976	109329	124509	137781	146470	122456	108603	116334	118803	174281	135090	139415	154000	145801	130969	157379	125932	121351	78519	118748	51335	25463	126235	54144	62332	70123	92294	87730
Pipecolic acid	4360442	4754774	4874870	4830015	4258040	3749400	4813985	4043544	4243422	4112557	4428979	3665215	3743658	3845886	4223411	4696827	5052920	5103686	3991536	4424642	4401745	4718731	4723237	4946929	6081111	5632934	5409265	5392668	6461215	5908845	5638421	7179463
Quinic acid	632917	601395	689836	634138	560440	816717	567167	504114	583204	637504	544238	525223	509185	681529	679639	593776	879593	1000380	942859	1002327	677209	643414	927783	799088	686473	798315	700549	656252	710388	605371	640784	785114
Salicylic acid	12758031	14075810	12774515	13123925	13091132	13130294	13244325	13465968	13765477	13750632	12708273	13959849	15128969	14551571	13333357	13755898	15786313	14685515	15286359	14677310	13466576	13553779	14248170	13963509	14011570	13130430	14129621	12854351	18734827	17100309	15447759	19310289
Pyroglutamic acid	520124333	583578599	528597026	614915824	484756661	527048179	620280702	618566577	535876693	478044775	557376645	588886458	500301459	505545366	529499318	566180405	413222905	414479969	336018074	375461918	520350182	451172140	547386359	617700023	804110746	664223486	665209424	704945661	930946225	859747685	722431996	986691582
3-Methyl pyruvic acid	3440798	5326930	4431045	4746978	5149784	4134875	2844941	2463173	3188911	3537788	3334376	2315265	1904908	3183570	2840968	2401715	1357767	1912158	2435744	1541020	3413308	2296684	3387037	2849212	4181942	2720599	3227125	4153250	2883307	2616196	1954546	2535814
3-Hydroxyanthranilic acid	1182462	1343623	1078533	599253	690707	954219	860562	883127	1057792	307882	717223	692032	573533	1227625	1013627	1559781	413573	820406	546221	518088	550040	439583	481275	1006448	704511	855019	1235631	781872	1113057	884974	868510	1234323
cis-4-Hydroxyproline	1282132532	1365514248	1307101547	1443847104	1089387887	1232753047	1321368822	1367423937	1294876314	1154836247	1297781708	1457638774	1125399580	1240783894	1314653638	1278771427	1219320589	1303258642	1160941319	1266362034	1304004486	1191189518	1478343651	1517306140	1527561623	1349076834	1389483507	1469684006	1953854411	1737219805	1580983380	2004464204
2-Hydroxy-3-methylbutyric acid	20051297	21952358	19126328	21869325	16806361	17843516	19241191	18541468	23788407	20243274	23097447	24402470	22249714	24597470	25076290	24542096	23012550	22978828	21267639	21755705	25237975	23396107	27622495	30472727	31425453	28070757	28125024	27791135	43365793	40386589	37090144	45676746
4-Imidazolone-5-propionic acid/Imidazolelactic acid	599326	872804	459215	430402	115146	420020	590351	903876	405460	587178	757663	915724	606536	382804	605449	710919	165511	308923	98875	288484	509387	556964	630255	750580	823052	836750	883248	866894	1250468	1475534	500640	1472644
4-Acetamidobutanoic acid	6550453	7833302	7622762	8535728	7956717	8640860	7242924	6584634	8064907	6464651	7351894	7406294	5807876	5757195	6230789	6318321	7003295	6376928	6433108	5812985	7683447	6038201	7301631	7621749	9415334	9188119	8987802	8891943	10152054	8714400	7310838	10102410
5-Aminopentanoic acid	819964360	778833177	880590648	890239284	664710519	711432446	794198777	741371472	680564406	657095220	720473553	692464659	678058090	669311293	706816508	725017795	834459545	908538186	695459293	775840780	694385121	641326603	783312533	839058024	930674135	786859151	863016414	886726064	1091190615	961270578	824886136	1139369751
4-Hydroxybenzoic acid/Dihydroxybenzaldehyde	12758031	14075810	12774515	13123925	13091132	13130294	13244325	13465968	13765477	13750632	12708273	13959849	15128969	14551571	13333357	13755898	15786313	14685515	15286359	14677310	13466576	13553779	14317793	13963509	14011570	13141646	14129621	12854351	18734827	17100309	15447759	19310289
4-Hydroxybenzaldehyde	1107361453	947250245	1015954324	881039893	1094145584	1061207738	1427665097	905005592	1234991246	1483911063	1129192958	1435562977	1253589169	1411969695	1552134392	1363584889	1363179077	1406893726	1518906440	1521865275	1337779573	1154629500	1664575465	1476696067	1909054108	1985489526	1628478299	1774128873	1695221001	1675393222	1503769926	1722832999
DOPA	15624937	16531600	16440725	19577899	13473132	13544453	16081606	16701598	15960238	14376674	19470743	18912313	12917321	13577474	12597735	13759939	11219577	13067084	9011740	11342402	13896650	12526660	16557017	17785822	29310567	26064448	27307956	25662610	37227044	35841503	30192669	41186530
Methylimidazoleacetic acid	3858872	3468665	3892682	3865356	3142463	2856907	3425085	3350779	3009853	3369666	3649338	3541442	2488996	2828579	2685243	2742498	6118154	6773020	6662156	6093850	3883573	3877566	4115140	4622188	5116061	4113971	4683463	4398784	4958859	4883666	4136853	5394332
Benzoic acid	1107361453	947250245	1015954324	881039893	1094145584	1061207738	1427665097	905005592	1234991246	1483911063	1129192958	1435562977	1253589169	1411969695	1552134392	1363584889	1363179077	1406893726	1518906440	1521865275	1337779573	1154629500	1664575465	1476696067	1909054108	1985489526	1628478299	1774128873	1695221001	1675393222	1503769926	1722832999
Imidazole	4540464	4766878	3824982	6260834	5591224	4826082	4052272	3792159	4379819	4987857	4826643	4790437	4700026	7176869	5494248	5553889	4374548	3973427	4837003	3543291	4988135	6895636	5037557	5528636	5977329	4952199	4523584	4911285	5001465	4990373	3328871	4681172
Phenol	1742811	1914272	1879603	1553380	1547945	1862899	1366683	1494469	1170752	2037324	1632079	1978707	1865453	1557155	1755061	1833899	1845941	1890702	2057459	1966902	1659424	1927509	2162369	1605877	2024593	1953694	1645845	1555849	2420491	2314164	2013980	2583597
Toluene	212476	507604	313850	302647	439224	324691	343074	300789	254943	305659	195428	118775	243588	259119	247216	394668	491577	457221	375330	419757	282964	184186	500065	456195	384804	362885	254217	414074	358824	412354	249028	336109
Xylene	8137675	7358443	6747042	10843660	13259885	6112345	13888816	11503467	8723977	14060954	7685788	11954230	13025789	15229237	10517275	15327551	13166676	19723058	14278663	12546818	16831101	18332649	14736649	16990402	508366	11530066	10893408	17468840	8882261	9152797	3218452	12908040
Asp-Glu	211645	170091	318687	313656	223558	264212	373371	345746	372459	223213	403083	321278	266275	300250	310402	256778	395068	457534	352230	297900	421235	374399	458138	462939	674497	412622	470178	411664	628339	462056	445097	670872
Argininosuccinic acid	5053088	6760176	6130369	8576467	5274839	6983971	7662471	7956779	6452093	5916111	6756969	7180165	3720791	4429346	4126520	4152543	6582925	6192908	4605000	6316505	6683163	5221497	7253134	8723859	15903088	14631329	14044439	13303165	12678629	11491832	10925861	12978090
Isovalerylglycine	1222908	1167705	1178679	1205646	1089608	940869	1083390	847953	1277284	1212237	1400901	1410294	1170351	1252259	1209844	1212435	1263693	1494100	1203421	1160958	1311999	1302439	1382074	1561143	1753625	1626761	1622532	1371625	2208340	2385420	1883810	2652268
O-Acetyl-homoserine	689163	668508	834499	956049	815352	939874	994564	771945	647644	753496	753367	1015635	556322	574757	671757	596187	628953	702995	667789	670753	707201	718580	629802	724831	1063820	1073009	943033	943940	1529020	1179677	1229692	1499526
N-Acetylmethionine	9334140	8077290	8988622	8425942	7679388	7499307	8674765	6835576	8769493	8796629	9106842	10393594	6925582	7899432	7980841	6727881	10099010	12451221	11178706	9216613	9902599	10359840	11611659	11449342	14051029	11582394	11306402	11160355	20333882	20376711	17041105	23397608
N-Acetylputrescine	9441589	13360337	9768888	12106036	10735219	9461180	11226737	15834015	15443415	10814472	13161980	12326493	10007713	10015989	11047596	12802564	4435511	4453995	5431853	4818021	10406187	9715672	10982490	12788908	12507339	13430178	10709724	10010583	2750504	1894907	2144073	2399367
Sphingosine	1956329	2564075	2069104	3853433	3522248	2777103	2105015	2795941	2628702	3039816	2310136	2456845	3122165	4189156	3121126	1882351	3134016	2616561	2317522	2175973	2491890	1704158	3460217	1550491	1828805	3194865	2775722	2929812	3694410	3666649	2663294	3027909
Pseudouridine	732724	796957	668545	706895	816873	819477	622596	594573	712330	646937	714963	631951	587960	581256	634433	640209	467102	438596	432432	498766	633096	574918	756329	720184	832942	841738	787016	827212	918144	758658	657981	832611
4-Guanidinobutanoic acid	19026524	19170786	21162829	21571705	18720221	18028163	22428329	20731686	16845357	14253602	18272445	18343533	14806432	16382355	16704031	15257308	35722490	40998632	38512101	35599952	21027610	20168186	23547955	24951473	26789327	21634823	24863964	21939647	25552580	23437674	21214751	27333986
3-Methyl-2-oxovaleric acid	29082614	27594135	27512768	31198065	22658524	21958674	30379625	27930619	21941424	20825586	26521459	27846897	17369333	18525652	21366106	18343553	24435855	30260656	27580838	25519916	17734127	17724985	19915633	21157885	33695829	26033159	28162860	27203975	44256935	44102060	37886361	47991888
Dihydrouracil	6903775	7381796	6961235	8452501	6496742	6850664	7527498	8501488	8393160	7209413	8153942	7824154	6229586	6381974	7105931	7151201	5293116	4647471	4596014	4636925	7266269	6521518	7382466	8102742	9972541	8859014	9134690	9352832	12019710	11495992	10066486	11102947
5'-Methylthioadenosine	191145531	208630515	191803336	216434575	196415408	182052808	192387622	182703664	187913773	163925571	179385931	195538821	185405507	187623599	201359983	208685659	169842451	186081728	160913323	178134206	223497716	196590831	221148388	247698153	222032749	210790525	208603703	206112281	224574690	187879509	172373235	232619348
Acisoga	217327084	208012973	228365296	202619421	233291326	226973338	233916662	217278605	214453610	234135257	241745316	236652218	296309460	291991659	284868043	281537675	295054408	309635564	334303274	310874573	269362149	290741283	266540497	258933421	208508599	218045454	222964373	219148606	224679597	245131171	257103721	219410597
Allantoin	15856836	16959893	17102611	18564294	15525426	17446311	17223828	15772329	16813846	14390370	15255559	16617038	13065673	14050160	15051205	15117114	16800997	17012162	15411555	15397805	15589761	13673284	17326206	18405386	21807552	19351800	19873622	19754704	23686551	21019009	17774023	24191156
Dimethylglycine	75008060	74239343	71808320	73418372	62981506	65898154	77252008	73548233	50260543	48955742	58142097	58547146	85918842	89686219	97167998	89555267	117719635	134517833	119591857	110350526	69185678	71942167	80921614	88706258	82331979	63896201	63355039	59654379	78916930	81404535	67283084	90190250
gamma-Glutamylalanine	150217	198217	159916	539298	118802	388786	65097	101400	310477	149607	76672	162778	101876	233833	113710	91550	2184604	2508469	2078813	2349894	863170	546307	196030	823958	277380	534843	720923	167289	395825	345351	348848	587349
gamma-Glutamylhistidine	399384	406390	445864	481620	327309	298251	391939	521427	358700	373540	347044	508830	313869	403469	369761	490794	247053	216933	256600	241380	446329	384483	505202	504064	548372	496990	579283	534284	1015797	1073255	833280	1126803
gamma-Glutamylmethionine	86775	67438	138474	143572	62432	90311	112864	163962	99439	121569	107388	106207	107270	112112	130727	165683	164774	289608	169924	202305	148803	121038	168909	221375	232274	199235	190845	189790	168664	142851	149342	304855
Guanidoacetic acid	4694692	5505696	5013726	6654357	3307687	4138947	4680067	5820175	5384565	4283443	5079772	6639567	14678689	15014638	14115313	16797152	1496931	1475449	973031	1517888	3926410	3125575	4692692	5325989	6816950	6074710	5505341	6340637	8345027	4871428	6606914	6192128
Guanidinosuccinic acid	6239254	7266796	7524431	7948414	7354552	7546931	8389156	8489573	7026497	6567737	10880084	7536360	6431220	7518562	7371612	8335150	5685988	6511659	5661404	5663956	5825567	6006305	6607471	7079182	10169905	8614222	8937809	8947114	10269538	9329519	9840876	10081682
Homocitrulline	169930	515153	522801	588489	312632	268722	379929	357158	459662	380122	299723	403755	243882	211482	328657	227587	85820	43082	27006	71975	220146	90161	336630	500665	972176	601336	629730	794474	848496	1006527	612034	928237
CAR 4:0;3Me	167510846	177300023	175691880	189803254	175468473	196285367	225075196	208364061	146908086	144937285	174775709	164165542	246773621	265814853	258589534	255550795	182495475	201028532	177399903	179046151	159780557	159934060	186305295	197867319	245939588	178521903	186111076	190237007	276162382	274032754	218530141	288535917
Leucylglycine/N(2)-Acetyllysine	39112813	41892195	41042370	38165797	37921726	40212660	38837468	36015234	42140308	36766807	39841354	43019000	35002544	39870503	36394940	34236168	42363848	43309542	36314544	38250504	40902562	37752250	41209273	45140270	50622356	50418931	49567585	53759477	58828054	55663679	45606888	61220600
Methylsuccinic acid	15949604	13290469	9999535	9986643	8581054	10770075	9969701	9103043	11661781	7096474	15095397	9725229	8289944	8747777	12951527	7580184	10196103	11360554	8965112	7635678	13495471	15561457	9654897	14382100	17355045	12654742	14364867	11315571	17285867	18229080	14843832	14636600
N-Acetylneuraminic acid	4060148	4319770	3413090	4680586	3483139	3748550	2342239	2658925	2959706	2708864	3889098	2796986	1570892	2046655	2690976	2884723	2321282	1460247	2129829	1870993	2939940	2346944	4315348	3349659	6117978	4836716	5293993	5589752	7334422	4304423	3480500	4857833
N-Acetyltaurine	958921	962359	1238332	1273426	837486	1773434	1137569	1048273	776766	1187831	1864723	1320229	1282713	1540585	1494387	895814	2085601	2298029	1971745	1719940	1681992	1498833	1788117	1602751	1552439	1245559	1332914	1296944	2191356	2177856	1846172	3033539
N-Acetyl-tryptophan	715592	628544	651651	767379	889886	811904	1000741	934063	609601	529796	560150	548120	400835	379353	466510	437572	869317	859196	755193	786969	782690	594505	645026	915681	892090	712680	690936	704149	1218901	1166640	898376	1310670
N(5)-Acetyl-ornithine	1806690	2283914	1896682	2644433	2035345	2077308	1993692	2549245	2439346	2113550	2358090	2623062	1735409	1811438	1862598	2036485	1403624	1403338	1020913	1320766	1846626	1787155	2066317	2613438	3976371	3552187	3358802	3955438	5365593	4877210	4327692	5335962
O-cresol sulfate/P-cresol sulfate	925885	748215	930858	786488	663902	875181	540256	559561	912391	881367	730481	961947	682535	828027	895874	757738	851282	868701	716288	731750	1128401	1040760	1086162	1149817	1318729	1220399	1277510	1292116	1314550	1307585	1138630	1461171
Orotidine	3121990	2353561	3128780	2406890	2085378	2091291	2249020	1770951	1987029	1990553	2275742	2038953	2194440	2157899	1989653	2136846	2309595	2549064	2526767	1919860	1733723	1940506	2023313	1867002	2724342	2215045	2569953	2421945	5734908	5583877	4989105	6591896
Phenyl hydrogen sulfate	3031722	2960694	2708014	2938603	2155194	2481951	2021467	1962229	3747784	3008049	2493929	2861360	2023517	2265437	2322424	2269053	4674455	4090835	3328766	2902398	4480070	4752852	4314826	4569134	6332404	5182065	5149845	5638019	4611558	3815834	3279615	3675159
Phenylacetylglycine	40005768	29520836	30756131	32805857	25580681	24398535	20207663	18326990	36917494	29530243	28686960	27024237	24831026	27290036	25753354	25831994	16938242	15141596	11777685	11245779	34400566	25136814	26394052	28772015	31697472	25448669	24062512	25881471	25092828	19880294	15060574	18551113
Pro-hydroxyPro	2749520	3741024	3078732	3554166	3125259	3506106	3047963	2528851	2670536	2536261	3029738	3123358	2159717	2207403	2850033	2680933	1490030	1138853	1055116	1667145	2299212	2080875	3004491	3398161	5402863	4854170	4365791	4856113	4207681	3154457	2351441	4227714
1-Pyrroline-5-carboxylic acid	755912	552671	384335	367976	394046	495879	568659	596027	265170	389548	480699	396300	442981	595722	464021	507716	277712	299825	328084	369873	417254	436239	373529	352006	346510	439696	649802	369359	800814	798656	550138	521491
Sucrose/Maltose	4915027	5926460	6745650	6122269	6888818	9086103	5164807	4532269	6652623	6310676	6281493	5788042	5173695	6152768	6080876	5977521	4897945	4390023	3878473	4257822	6242626	5479702	6761661	5863268	6274511	8060980	7023519	6759041	4010215	4025940	4550134	4373090
Urocanic acid	3833694	4692451	3407483	3674291	2935797	3604176	3692332	3154442	3638417	2578804	3414109	3395362	2801471	2425418	2882691	2676261	3246899	3364145	1789014	3338230	4141550	3580315	3512761	3159232	4696544	5515634	3450885	4435185	4671267	6606890	3360993	4274290
Ala-Leu	5384496	6267446	5051043	6033675	4193579	4828858	5246069	5411821	5177666	4344077	5218142	5546099	5106855	5587311	6290558	5666749	6044052	6142193	5673110	5810340	5312690	4635542	5486909	6415406	4990591	4647452	5040350	4590819	5404539	4525994	4128739	5147024
N-Carboxyethyl-gamma-aminobutyric acid	9972331	10448260	10120636	12961715	7810370	8552141	10263807	10621432	9841569	8351564	11703832	13020783	7093731	7206057	7262173	7373324	6631609	7764090	5678846	6692660	7483838	6931520	9338109	10851949	21316162	16944882	16676765	16322998	36400514	31915149	23390398	39099726
FMN	15769652	18265006	20314683	19054508	21845474	26496970	16383157	15546260	21312859	20163218	19516659	18663194	17640455	19457856	19810462	19210386	15503897	13144876	13368115	14878749	18708711	17311493	19573002	17965539	18930501	22098137	19991531	19897374	11617231	11777348	13317153	12075069
Leu-Gln	1380233	1302632	1563306	1472683	1195331	2130988	881557	1051963	1162402	967496	1469498	1122963	712564	1005527	1064863	733666	621209	639436	621217	714873	977990	847832	1561837	1036047	1678399	1273768	1206562	1293626	1329151	750314	704301	1094371
Methanolphosphate	2683616	2588376	3116293	2958400	2651287	2875830	3162655	3297068	3031749	3455805	2763888	3747469	2926762	3481595	4161143	3359748	3327912	3321681	4120539	4213972	3303471	3103713	4340641	4933366	3837258	4358392	4012581	4174087	3755124	3693604	3435326	4413840
6-Dimethylaminopurine	195362688	205421963	219685182	217258700	241286648	229886957	255333944	244601312	188612998	174706712	177507818	197955499	195399580	194868234	191883920	191661149	320130780	346898564	335811144	350123455	222566562	199924676	232996969	260930034	324467635	270094648	257838234	289783011	472388375	368566747	301808244	407382486
Aspartylglycosamine	898707	1055078	860087	1145964	768835	917647	1027850	1131694	1087836	806227	1007994	1075943	840019	903193	1056401	917922	944969	1099140	966973	937436	833347	838878	919611	1097402	1093169	923195	992828	1065478	1169522	1051439	974957	1123236
Pro-Gly	3661477	4481855	4360097	2988431	4834467	3713241	3399560	4788012	4004690	4206862	3446247	4539802	3904569	3904654	3960898	4136372	4008927	6614121	2755293	3711187	5653919	4391418	5963910	3911060	8197684	5792779	5343523	5900675	7244639	6010902	5126191	6692452
Pyridoxal	12601560	13395643	12069216	12852088	12384047	12918384	12357192	13294620	12284376	10452284	11301749	11461926	12682262	12833856	12201002	12639737	13213279	12589615	11722298	14457617	11264217	10869802	12711435	13539890	15156311	13182464	13322830	12159744	18188024	17922708	14814942	18597906
Cinnamoylglycine	427418	504433	655684	478372	513551	496193	449514	450076	344662	401106	304350	480542	630243	617950	548276	545927	296718	144583	264111	184570	424034	409001	541248	624118	692154	803923	539460	676072	941056	860546	759080	853627
Hippuric acid	2688637	3384520	2966962	3560667	3201735	3514777	2291598	2442842	3316096	2665102	2616792	2909126	2171817	2474863	2460233	2712849	2242915	1818288	1973222	1953488	2488506	2479809	2636831	3115385	3938282	3645604	3361308	3437719	3465074	2526075	2387756	3323655
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Internal name	Ion Adduct	Formula	Exact mass	Super class	Main class	Sub class
Glucose/Fructose/Mannose	GNE001_Glucose_Fructose_Mannose_Neg	[M-H]-	C6H12O6	180.0634	Carbohydrates	Monosaccharides	Hexoses
Glucose 6-phosphate	GNE002_Glucose-6-phosphate_Neg	[M-H]-	C6H13O9P	260.0297	Carbohydrates	Monosaccharides	Hexose phosphates
Fructose 6-phosphate	GNE003_Fructose-6-phosphate_Neg	[M-H]-	C6H13O9P	260.0297	Carbohydrates	Monosaccharides	Hexose phosphates
Fructose 1,6-bisphosphate	GNE004_Fructose-1,6-bisphosphate_Neg	[M-H]-	C6H14O12P2	339.9961	Carbohydrates	Monosaccharides	Hexose phosphates
Glyceraldehyde 3-phosphate/Dihydroxyacetone phosphate	GNE005_Glyceraldehyde-3-phosphate_DHAP_Neg	[M-H]-	C3H7O6P	169.998	Organic acids	Short-chain acids	Short-chain acids
2-Phosphoglyceric acid/3-Phosphoglyceric acid	GNE007_2-Phosphoglycerate_3PGA_Neg	[M-H]-	C3H7O7P	185.9929	Organic acids	Short-chain acids	Short-chain acids
Phosphoenolpyruvic acid	GNE009_Phosphoenolpyruvate_Neg	[M-H]-	C3H5O6P	167.9824	Organic acids	Short-chain acids	Short-chain acids
Pyruvic acid	GNE015_Pyruvate_Neg	[M-H]-	C3H4O3	88.016	Organic acids	Short-chain acids	Short-chain acids
Succinic acid/4-Hydroxy-2-Oxobutanoate	GNE016_Succinate_4-Hydroxy-2-Oxobutanoate_Neg	[M-H]-	C4H6O4	118.0266	Organic acids	TCA acids	TCA acids
Alanine/Sarcosine	GNE021_Alanine_N-Methylglycine_Pos	[M+H]+	C3H7NO2	89.0477	Organic acids	Amino acids and peptides	Amino acids
Arginine	GNE022_Arginine_Pos	[M+H]+	C6H14N4O2	174.1117	Organic acids	Amino acids and peptides	Amino acids
Asparagine/Ureidopropionic acid	GNE023_Asparagine_3-Ureidopropionate_Pos	[M+H]+	C4H8N2O3	132.0535	Organic acids	Amino acids and peptides	Amino acids/Ureas
Aspartic acid	GNE024_Aspartate_Pos	[M+H]+	C4H7NO4	133.0375	Organic acids	Amino acids and peptides	Amino acids
Glutamine	GNE026_Glutamine_Pos	[M+H]+	C5H10N2O3	146.0691	Organic acids	Amino acids and peptides	Amino acids
Glutamic acid	GNE027_Glutamate_Pos	[M+H]+	C5H9NO4	147.0532	Organic acids	Amino acids and peptides	Amino acids
Glycine	GNE028_Glycine_Pos	[M+H]+	C2H5NO2	75.032	Organic acids	Amino acids and peptides	Amino acids
Histidine	GNE029_Histidine_Pos	[M+H]+	C6H9N3O2	155.0695	Organic acids	Amino acids and peptides	Amino acids
Isoleucine	GNE030_Isoleucine_Pos	[M+H]+	C6H13NO2	131.0946	Organic acids	Amino acids and peptides	Amino acids
Leucine	GNE031_Leucine_Pos	[M+H]+	C6H13NO2	131.0946	Organic acids	Amino acids and peptides	Amino acids
Lysine	GNE032_Lysine_Pos	[M+H]+	C6H14N2O2	146.1055	Organic acids	Amino acids and peptides	Amino acids
Methionine	GNE033_Methionine_Pos	[M+H]+	C5H11NO2S	149.0511	Organic acids	Amino acids and peptides	Amino acids
Proline	GNE034_Proline_Pos	[M+H]+	C5H9NO2	115.0633	Organic acids	Amino acids and peptides	Amino acids
Serine	GNE035_Serine_Pos	[M+H]+	C3H7NO3	105.0426	Organic acids	Amino acids and peptides	Amino acids
Valine	GNE036_Valine_Pos	[M+H]+	C5H11NO2	117.079	Organic acids	Amino acids and peptides	Amino acids
Threonine/Homoserine	GNE037_Threonine_Homoserine_Pos	[M+H]+	C4H9NO3	119.0582	Organic acids	Amino acids and peptides	Amino acids
Tyrosine	GNE038_Tyrosine_Pos	[M+H]+	C9H11NO3	181.0739	Organic acids	Amino acids and peptides	Amino acids
Tryptophan	GNE040_Tryptophan_Pos	[M+H]+	C11H12N2O2	204.0899	Organic acids	Amino acids and peptides	Amino acids
Kynurenine	GNE043_Kynurenine_Pos	[M+H]+	C10H12N2O3	208.0848	Organic acids	Amino acids and peptides	Amino acids
Kynurenic acid	GNE044_Kynurenic acid_Pos	[M+H]+	C10H7NO3	189.0426	Alkaloids	Anthranilic acid alkaloids	Acridone alkaloids
Niacinamide	GNE045_Nicotinamide_Pos	[M+H]+	C6H6N2O	122.048	Alkaloids	Pyridine alkaloids	Nicotinic acid alkaloids
Phenylalanine	GNE047_Phenylalanine_Pos	[M+H]+	C9H11NO2	165.079	Organic acids	Amino acids and peptides	Amino acids
Indole	GNE055_Indole_Pos	[M+H]+	C8H7N	117.0578	Alkaloids	Tryptophan alkaloids	Simple indole alkaloids
Indole-3-lactic acid	GNE058_Indole-3-lactic acid_Neg	[M-H]-	C11H11NO3	205.0739	Alkaloids	Tryptophan alkaloids	Indolecarboxylic acids
Propionic acid/Lactaldehyde	GNE067_Propionate_Lactaldehyde_Neg	[M-H]-	C3H6O2	74.0368	Fatty Acyls	Fatty acids	Saturated FA
2-Hydroxybutyric acid/3-Hydroxyisobutyric acid	GNE071_2-Hydroxybutyrate_3-Hydroxyisobutyrate_Neg	[M-H]-	C4H8O3	104.0473	Fatty Acyls	Fatty acids	Hydroxy FA
Caproic acid/Isocaproic acid	GNE076_Caproate_Iso-caproate_Neg	[M-H]-	C6H12O2	116.0837	Fatty Acyls	Fatty acids	Saturated FA/Branched FA
Glycocholic acid	GNE080_Glycocholic Acid_Neg	[M-H]-	C26H43NO6	465.309	Sterol Lipids	Bile acids	C24 Bile acids
Taurodeoxycholic acid/Taurochenodeoxycholic acid	GNE086_Taurodeoxycholic Acid_Taurochenodeoxycholic Acid_Neg	[M-H]-	C26H45NO6S	499.2968	Sterol Lipids	Bile acids	C24 Bile acids
Cortol	GNE094_Cortol_Pos	[M+H]+	C21H36O5	368.2563	Sterol Lipids	Steroids	C21 Steroids
Cortisol	GNE095_Cortisol_Pos	[M+H]+	C21H30O5	362.2093	Sterol Lipids	Steroids	C21 Steroids
Adenine	GNE100_Adenine_Pos	[M+H]+	C5H5N5	135.0545	Nucleic acids	Purines	Aminopurines
Uracil	GNE103_Uracil_Neg	[M-H]-	C4H4N2O2	112.0273	Nucleic acids	Pyrimidines	Other pyrimidines
Xanthine	GNE105_Xanthine_Neg	[M-H]-	C5H4N4O2	152.0334	Nucleic acids	Purines	Xanthines
Adenosine/Deoxyguanosine	GNE107_Adenosine_Deoxyguanosine_Pos	[M+H]+	C10H13N5O4	267.0968	Nucleic acids	Purines	Purine ribonucleosides
Uridine	GNE110_Uridine_Neg	[M-H]-	C9H12N2O6	244.0695	Nucleic acids	Pyrimidines	Pyrimidine ribonucleosides
Cytidine	GNE112_Cytidine_Pos	[M+H]+	C9H13N3O5	243.0855	Nucleic acids	Pyrimidines	Pyrimidine ribonucleosides
Thymidine	GNE113_Thymidine_Pos	[M+H]+	C10H14N2O5	242.0903	Nucleic acids	Pyrimidines	Pyrimidine deoxyribonucleosides
Inosine	GNE114_Inosine_Neg	[M-H]-	C10H12N4O5	268.0808	Nucleic acids	Purines	Purine ribonucleosides
Xanthosine	GNE115_Xanthosine_Neg	[M-H]-	C10H12N4O6	284.0757	Nucleic acids	Purines	Purine ribonucleosides
Deoxyuridine	GNE119_Deoxyuridine_Neg	[M-H]-	C9H12N2O5	228.0746	Nucleic acids	Pyrimidines	Pyrimidine deoxyribonucleosides
AMP	GNE121_AMP_Pos	[M+H]+	C10H14N5O7P	347.0631	Nucleic acids	Purines	Purine rNMP
GMP	GNE122_GMP_Neg	[M-H]-	C10H14N5O8P	363.058	Nucleic acids	Purines	Purine rNMP
UMP	GNE123_UMP_Neg	[M-H]-	C9H13N2O9P	324.0359	Nucleic acids	Pyrimidines	Pyrimidine rNMP
CMP	GNE124_CMP_Neg	[M-H]-	C9H14N3O8P	323.0519	Nucleic acids	Pyrimidines	Pyrimidine rNMP
IMP	GNE125_IMP_Neg	[M-H]-	C10H13N4O8P	348.0471	Nucleic acids	Purines	Purine rNMP
Arabitol	GNE132_Arabitol_Neg	[M-H]-	C5H12O5	152.0685	Carbohydrates	Monosaccharides	Sugar alcohols
Sorbitol/Mannitol	GNE133_Glucitol_Mannitol_Neg	[M-H]-	C6H14O6	182.079	Carbohydrates	Monosaccharides	Sugar alcohols
Erythrose	GNE134_Erythrose_Neg	[M-H]-	C4H8O4	120.0423	Carbohydrates	Monosaccharides	Tetroses
Ribose	GNE137_Ribose_Arabinose_Neg	[M-H]-	C5H10O5	150.0528	Carbohydrates	Monosaccharides	Pentoses
Sedoheptulose	GNE138_Sedoheptulose_Neg	[M-H]-	C7H14O7	210.074	Carbohydrates	Monosaccharides	Monosaccharides
Fucose 1-phosphate	GNE141_Fucose-1-phosphate_Neg	[M-H]-	C6H13O8P	244.0348	Carbohydrates	Monosaccharides	Hexose phosphates
Ribose 5-phosphate	GNE142_Ribose-5-phosphate_Neg	[M-H]-	C5H11O8P	230.0192	Carbohydrates	Monosaccharides	Pentose phosphates
Sedoheptulose 7-phosphate	GNE143_Sedoheptulose-7-phosphate_Neg	[M-H]-	C7H15O10P	290.0403	Carbohydrates	Monosaccharides	Monosaccharide phosphates
Glucosamine 6-phosphate	GNE146_Glucoasmine-6-phosphate_Neg	[M-H]-	C6H14NO8P	259.0457	Carbohydrates	Monosaccharides	Amino sugars
N-Acetyl-glucosamine 6-phosphate	GNE147_N-Acetylglucosamine-6-phosphate_Neg	[M-H]-	C8H16NO9P	301.0563	Carbohydrates	Monosaccharides	Amino sugars
GDP-L-fucose	GNE148_GDP-fucose_Pos	[M+H]+	C16H25N5O15P2	589.0822	Nucleic acids	Purines	Purine rNDP
GDP-mannose	GNE149_GDP-mannose_Pos	[M+H]+	C16H25N5O16P2	605.0772	Nucleic acids	Purines	Purine rNDP
UDP-glucose/UDP-galactose	GNE150_UDP-glucose_UDP-galactose_Pos	[M+H]+	C15H24N2O17P2	566.055	Nucleic acids	Pyrimidines	Pyrimidine rNDP
UDP-N-acetylglucosamine	GNE152_UDP-GlcNAc_Neg	[M-H]-	C17H27N3O17P2	607.0816	Nucleic acids	Pyrimidines	Pyrimidine rNDP
Urea	GNE153_Urea_Pos	[M+H]+	CH4N2O	60.0324	Organic acids	Organic carbonic acids	Ureas
Orotic acid	GNE155_Orotate_Neg	[M-H]-	C5H4N2O4	156.0171	Nucleic acids	Pyrimidines	Pyrimidine carboxylic acids
Ornithine	GNE156_Ornithine_Neg	[M-H]-	C5H12N2O2	132.0899	Organic acids	Amino acids and peptides	Amino acids
Creatine	GNE157_Creatine_Pos	[M+H]+	C4H9N3O2	131.0695	Organic acids	Amino acids and peptides	Amino acids
Creatinine	GNE158_Creatinine_Neg	[M-H]-	C4H7N3O	113.0589	Organoheterocyclic compounds	Azoles	Imidazolines
Citrulline	GNE159_Citrulline_Pos	[M+H]+	C6H13N3O3	175.0957	Organic acids	Amino acids and peptides	Amino acids
Putrescine	GNE160_Putrescine_Pos	[M+H]+	C4H12N2	88.1	Fatty Acyls	Fatty amines	Monoalkylamines
Butylamine	GNE167_Butylamine_Pos	[M+H]+	C4H11N	73.0891	Fatty Acyls	Fatty amines	Monoalkylamines
Trimethylamine N-oxide	GNE175_Trimethylamine N-oxide (TMAO)_Pos	[M+H]+	C3H9NO	75.0684	Organic nitrogen compounds	Amine oxides	Trisubstituted amine oxides
Dopamine	GNE176_Dopamine_Pos	[M+H]+	C8H11NO2	153.079	Alkaloids	Tyrosine alkaloids	Phenylethylamines
Ala-Ala	GNE179_Ala-Ala_Pos	[M+H]+	C6H12N2O3	160.0848	Organic acids	Amino acids and peptides	Dipeptides
Ala-His	GNE180_Ala-His_Pos	[M+H]+	C9H14N4O3	226.1066	Organic acids	Amino acids and peptides	Dipeptides
Ala-Pro	GNE181_Ala-Pro_Pos	[M+H]+	C8H14N2O3	186.1004	Organic acids	Amino acids and peptides	Dipeptides
Ala-Val/N(2)-Acetyllysine	GNE182_Ala-Val_N-Acetyl-L-Lysine_Pos	[M+H]+	C8H16N2O3	188.1161	Organic acids	Amino acids and peptides	Dipeptides
Arg-Glu	GNE183_Arg-Glu_Pos	[M+H]+	C11H21N5O5	303.1543	Organic acids	Amino acids and peptides	Dipeptides
Arg-Leu	GNE184_Arg-Leu_Pos	[M+H]+	C12H25N5O3	287.1957	Organic acids	Amino acids and peptides	Dipeptides
Arg-Pro	GNE185_Arg-Pro_Pos	[M+H]+	C11H21N5O3	271.1644	Organic acids	Amino acids and peptides	Dipeptides
Asp-Leu/gamma-Glutamylvaline	GNE186_Asp-Leu_Gamma-glutamylvaline_Pos	[M+H]+	C10H18N2O5	246.1216	Organic acids	Amino acids and peptides	Dipeptides
Asp-Lys	GNE187_Asp-Lys_Pos	[M+H]+	C10H19N3O5	261.1325	Organic acids	Amino acids and peptides	Dipeptides
Glu-Cys	GNE188_Glu-Cys_Pos	[M+H]+	C8H14N2O5S	250.0623	Organic acids	Amino acids and peptides	Dipeptides
Glu-Gln	GNE189_Glu-Gln_Pos	[M+H]+	C10H17N3O6	275.1117	Organic acids	Amino acids and peptides	Dipeptides
Glu-Glu	GNE190_Glu-Glu_Pos	[M+H]+	C10H16N2O7	276.0958	Organic acids	Amino acids and peptides	Dipeptides
Glu-Gly	GNE191_Glu-Gly_Pos	[M+H]+	C7H12N2O5	204.0746	Organic acids	Amino acids and peptides	Dipeptides
Glu-Leu	GNE192_Glu-Leu_Neg	[M-H]-	C11H20N2O5	260.1372	Organic acids	Amino acids and peptides	Dipeptides
Glu-Lys	GNE193_Glu-Lys_Pos	[M+H]+	C11H21N3O5	275.1481	Organic acids	Amino acids and peptides	Dipeptides
Glu-Thr	GNE194_Glu-Thr_Pos	[M+H]+	C9H16N2O6	248.1008	Organic acids	Amino acids and peptides	Dipeptides
Gly-Lys	GNE195_Gly-Lys_Neg	[M-H]-	C8H17N3O3	203.127	Organic acids	Amino acids and peptides	Dipeptides
Gly-Val	GNE196_Gly-Val_Pos	[M+H]+	C7H14N2O3	174.1004	Organic acids	Amino acids and peptides	Dipeptides
Leu-His	GNE197_Leu-His_Pos	[M+H]+	C12H20N4O3	268.1535	Organic acids	Amino acids and peptides	Dipeptides
Lys-Gln	GNE200_Lys-Gln_Pos	[M+H]+	C11H22N4O4	274.1641	Organic acids	Amino acids and peptides	Dipeptides
Lys-Leu	GNE201_Lys-Leu_Pos	[M+H]+	C12H25N3O3	259.1896	Organic acids	Amino acids and peptides	Dipeptides
Lys-Lys	GNE202_Lys-Lys_Pos	[M+H]+	C12H26N4O3	274.2005	Organic acids	Amino acids and peptides	Dipeptides
Ser-Gln	GNE204_Ser-Gln_Pos	[M+H]+	C8H15N3O5	233.1012	Organic acids	Amino acids and peptides	Dipeptides
Ser-Val	GNE205_Ser-Val_Pos	[M+H]+	C8H16N2O4	204.111	Organic acids	Amino acids and peptides	Dipeptides
sn-Glycero-3-phosphate	GNE207_Glycerol-3-phosphate_Neg	[M-H]-	C3H9O6P	172.0137	Organic acids	Organic phosphoric acids	Organic phosphoric acids
Carnitine	GNE208_Carnitine_Pos	[M+H]+	C7H15NO3	161.1052	Organic nitrogen compounds	Carnitines	Carnitines
CAR 2:0	GNE209_Acetylcarnitine_Pos	[M+H]+	C9H17NO4	203.1158	Fatty Acyls	Fatty esters	Acyl carnitines
CAR 3:0	GNE210_Propionylcarnitine_Pos	[M+H]+	C10H19NO4	217.1314	Fatty Acyls	Fatty esters	Acyl carnitines
CAR 4:0	GNE211_Butyrylcarnitine_Pos	[M+H]+	C11H21NO4	231.1471	Fatty Acyls	Fatty esters	Acyl carnitines
CAR 6:0	GNE212_Hexanoylcarnitine_Pos	[M+H]+	C13H25NO4	259.1784	Fatty Acyls	Fatty esters	Acyl carnitines
CAR 14:1	GNE216_Tetradecenoylcarnitine_Pos	[M+H]+	C21H39NO4	369.2879	Fatty Acyls	Fatty esters	Acyl carnitines
Azelaic acid	GNE228_Azelaic acid_Neg	[M-H]-	C9H16O4	188.1049	Fatty Acyls	Fatty acids	Dicarboxylic acids
Octadecanedioic acid	GNE233_Octadecanedioic acid_Neg	[M-H]-	C18H34O4	314.2457	Fatty Acyls	Fatty acids	Dicarboxylic acids
2-Hydroxymyristic acid	GNE234_2-Hydroxymyristic acid_Neg	[M-H]-	C14H28O3	244.2038	Fatty Acyls	Fatty acids	Hydroxy FA
2-Hydroxypalmitic acid	GNE235_2-Hydroxypalmitic acid_Neg	[M-H]-	C16H32O3	272.2351	Fatty Acyls	Fatty acids	Hydroxy FA
Phosphatidylinositol	GNE243_Phosphatidylinositol_Neg	[M-H]-	C47H83O13P	886.55713	Glycerophospholipids	Glycerophosphoinositols	PI (Phosphatidylinositols)
CDP-Ethanolamine	GNE248_CDP-Ethanolamine_Pos	[M+H]+	C11H20N4O11P2	446.0604	Nucleic acids	Pyrimidines	Pyrimidine rNDP
Phosphonoacetaldehyde	GNE249_Phosphonoacetaldehyde_Pos	[M+H]+	C2H5O4P	123.9925	Organic acids	Organic phosphonic acids	Organic phosphonic acids
Phosphoethanolamine/Phosphocolamine	GNE250_Phosphorylethanolamine_Phosphocolamine_Pos	[M+H]+	C2H8NO4P	141.0191	Organic acids	Phosphate esters	Phosphoethanolamines
Choline	GNE252_Choline_Pos	[M+H]+	C5H14NO	104.1075	Organic nitrogen compounds	Cholines	Cholines
CDP-choline	GNE253_CDP-Choline_Pos	[M+H]+	C14H26N4O11P2	488.1073	Nucleic acids	Pyrimidines	Pyrimidine rNDP
Acetylcholine	GNE254_Acetylcholine_Pos	[M+H]+	C7H16NO2	146.1181	Organic nitrogen compounds	Cholines	Acyl cholines
Choline phosphate	GNE255_Phosphorylcholine_Pos	[M+H]+	C5H14NO4P	183.066	Organic nitrogen compounds	Cholines	Cholines
Phosphatidylcholine/Lecithin	GNE256_Phosphatidylcholine_Lecithin_Pos	[M+H]+	-	-	-	-	-
sn-Glycero-3-phosphocholine	GNE257_Glycero-3-phosphocholine_Pos	[M+H]+	C8H20NO6P	257.1028	Organic acids	Organic phosphoric acids	Organic phosphoric acids
LPC 18:1/0:0	GNE258_1-Oleoylglycerophosphocholine_Pos	[M+H]+	C26H52NO7P	521.3481	Glycerophospholipids	Glycerophosphocholines	LPC
LPC 18:2	GNE259_1-Linoleoylglycerophosphocholine_Pos	[M+H]+	C26H50NO7P	519.3325	Glycerophospholipids	Glycerophosphocholines	LPC
Thiamine	GNE262_Thiamine (Vitamin B1)_Pos	[M+H]+	C12H17N4OS	265.1123	Nucleic acids	Pyrimidines	Thiamines
Pantothenic acid	GNE265_Pantothenic acid (Vitamin B5)_Pos	[M+H]+	C9H17NO5	219.1107	Organic acids	Amino acids and peptides	Amino acids
Biotin	GNE267_Biotin (Vitamin B8)_Pos	[M+H]+	C10H16N2O3S	244.0882	Organoheterocyclic compounds	Heterocyclic compounds	Biotins
4a-Carbinolamine tetrahydrobiopterin	GNE271_Dihydrobiopterin_Neg	[M-H]-	C9H13N5O3	239.1018	Organoheterocyclic compounds	Pterins	Biopterins
Sapropterin	GNE272_Tetrahydrobiopterin_Pos	[M+H]+	C9H15N5O3	241.1175	Organoheterocyclic compounds	Pterins	Biopterins
Nicotinamide riboside	GNE276_Nicotinamide riboside_Neg	[M-H]-	C11H15N2O5	255.0981	Alkaloids	Pyridine alkaloids	Nicotinic acid alkaloids
N-Methylnicotinamide	GNE277_N-Methylnicotinamide_Pos	[M+H]+	C7H8N2O	136.0637	Alkaloids	Pyridine alkaloids	Nicotinic acid alkaloids
NAD	GNE278_Nicotinamide adenine dinucleotide_Pos	[M+H]+	C21H27N7O14P2	663.1091	Nucleic acids	Nicotinamides	Nicotinamide dinucleotides
NADP	GNE279_Nicotinamide adenine dinucleotide phosphate_Pos	[M+H]+	C21H28N7O17P3	743.0755	Nucleic acids	Nicotinamides	Nicotinamide dinucleotides
1-Methyladenosine	GNE282_1-Methyladenosine_Pos	[M+H]+	C11H15N5O4	281.1124	Nucleic acids	Purines	Purine ribonucleosides
1-Methylguanosine	GNE284_1-Methylguanosine_Pos	[M+H]+	C11H15N5O5	297.1073	Nucleic acids	Purines	Purine ribonucleosides
1-Methylxanthine	GNE285_1-Methylxanthine_Pos	[M+H]+	C6H6N4O2	166.0491	Nucleic acids	Purines	Xanthines
Dimethylxanthine	GNE289_Dimethylxanthine_Neg	[M-H]-	C7H8N4O2	180.0647	Nucleic acids	Purines	Xanthines
Dimethyluric acid	GNE290_Dimethyluric acid_Neg	[M-H]-	C7H8N4O3	196.0596	Nucleic acids	Purines	Xanthines
Betaine	GNE291_Betaine_Pos	[M+H]+	C5H11NO2	117.079	Organic acids	Amino acids and peptides	Amino acids
Cystine	GNE292_Cystine_Pos	[M+H]+	C6H12N2O4S2	240.0239	Organic acids	Amino acids and peptides	Amino acids
Cystathionine	GNE295_Cystathionine_Pos	[M+H]+	C7H14N2O4S	222.0674	Organic acids	Amino acids and peptides	Amino acids
Taurine	GNE296_Taurine_Neg	[M-H]-	C2H7NO3S	125.0147	Organic acids	Sulfonic acids	Sulfonic acids
N(5)-Ethyl-glutamine	GNE297_Theanine_Pos	[M+H]+	C7H14N2O3	174.1004	Organic acids	Amino acids and peptides	Amino acids
Glutathione	GNE298_Glutathione_Pos	[M+H]+	C10H17N3O6S	307.0838	Organic acids	Amino acids and peptides	Tripeptides
Homoarginine	GNE300_Homoarginine_N-Methylarginine_Pos	[M+H]+	C7H16N4O2	188.1273	Organic acids	Amino acids and peptides	Amino acids
Methionine sulfoxide/Targinine	GNE303_Methionine sulfoxide_Pos	[M+H]+	C5H11NO3S	165.046	Organic acids	Amino acids and peptides	Amino acids
2-amino-3-methanesulfinylpropanoic acid	GNE304_Methylcysteine sulfoxide_Pos	[M+H]+	C4H9NO3S	151.03031	Organic acids	Amino acids and peptides	Amino acids
S-Adenosylmethionine	GNE305_S-Adenosyl methionine_Pos	[M+H]+	C15H23N6O5S	399.1451	Nucleic acids	Purines	Other purines
S-Adenosylhomocysteine	GNE306_S-Adenosyl homocysteine_Pos	[M+H]+	C14H20N6O5S	384.1216	Nucleic acids	Purines	Other purines
gamma-Aminobutyric acid	GNE307_Gamma-Aminobutyric acid_Pos	[M+H]+	C4H9NO2	103.0633	Fatty Acyls	Fatty acids	Amino FA
N-Acetylarginine	GNE308_N-Acetylarginine_Pos	[M+H]+	C8H16N4O3	216.1222	Organic acids	Amino acids and peptides	Amino acids
N-Acetylaspartic acid	GNE309_N-Acetylaspartate_Neg	[M-H]-	C6H9NO5	175.0481	Organic acids	Amino acids and peptides	Amino acids
N-Acetylglutamine	GNE314_N-Acetylglutamine_Pos	[M+H]+	C7H12N2O4	188.0797	Organic acids	Amino acids and peptides	Amino acids
N-Acetylglutamic acid	GNE315_N-Acetylglutamate_Neg	[M-H]-	C7H11NO5	189.0637	Organic acids	Amino acids and peptides	Amino acids
N-Acetylserine	GNE316_N-Acetylserine_Pos	[M+H]+	C5H9NO4	147.0532	Organic acids	Amino acids and peptides	Amino acids
N-Acetylleucine	GNE317_N-Acetylleucine_Pos	[M+H]+	C8H15NO3	173.1052	Organic acids	Amino acids and peptides	Amino acids
N-Acetylhistidine	GNE318_N-Acetylhistidine_Pos	[M+H]+	C8H11N3O3	197.08	Organic acids	Amino acids and peptides	Amino acids
N(6)-Methyllysine	GNE320_N-Methyllysine_Pos	[M+H]+	C7H16N2O2	160.1212	Organic acids	Amino acids and peptides	Amino acids
N-Methyl-glutamic acid	GNE322_N-Methylglutamate_Pos	[M+H]+	C6H11NO4	161.0688	Organic acids	Amino acids and peptides	Amino acids
N-Methylhistidine	GNE323_N-Methylhistidine_Pos	[M+H]+	C7H11N3O2	169.0851	Organic acids	Amino acids and peptides	Amino acids
N-Methylphenylalanine	GNE324_N-Methylphenylalanine_Pos	[M+H]+	C10H13NO2	179.09463	Organic acids	Amino acids and peptides	Amino acids
Dimethylarginine	GNE325_N,N-Dimethylarginine_Pos	[M+H]+	C8H18N4O2	202.143	Organic acids	Amino acids and peptides	Amino acids
N(6),N(6)-Dimethyl-lysine	GNE326_N,N-Dimethyllysine_Pos	[M+H]+	C8H18N2O2	174.1368	Organic acids	Amino acids and peptides	Amino acids
N-6-Trimethyllysine	GNE327_N6,N6,N6-Trimethyl-L-lysine_Pos	[M+H]+	C9H20N2O2	188.1525	Organic acids	Amino acids and peptides	Amino acids
N8-Acetylspermidine	GNE328_N8-Acetylspermidine_Pos	[M+H]+	C9H21N3O	187.1685	Alkaloids	Ornithine alkaloids	Polyamines
Acrylic acid/Pyruvaldehyde	GNE331_Acrylic acid_Pyruvaldehyde_Neg	[M-H]-	C3H4O2	72.0211	Fatty Acyls	Fatty acids	Unsaturated FA/Other carbonyl compounds
Adipic acid/2-Methylglutaric acid	GNE332_Adipic acid_2-Methylglutaric acid_Neg	[M-H]-	C6H10O4	146.0579	Fatty Acyls	Fatty acids	Dicarboxylic acids
Cysteic acid	GNE333_Cysteic acid_Neg	[M-H]-	C3H7NO5S	169.0045	Organic acids	Amino acids and peptides	Amino acids
Crotonic acid	GNE334_Crotonic acid_Pos	[M+H]+	C4H6O2	86.0368	Fatty Acyls	Fatty acids	Unsaturated FA
Citraconic acid	GNE336_Citraconic acid_Pos	[M+H]+	C5H6O4	130.0266	Fatty Acyls	Fatty acids	Dicarboxylic acids
Citramalic acid	GNE337_Citramalic acid_Neg	[M-H]-	C5H8O5	148.0372	Organic acids	Hydroxy acids	Beta hydroxy acids
Glycolic acid	GNE340_Glycolic acid_Neg	[M-H]-	C2H4O3	76.016	Fatty Acyls	Fatty acids	Hydroxy FA
Glyceric acid	GNE341_Glyceric acid_Neg	[M-H]-	C3H6O4	106.0266	Carbohydrates	Monosaccharides	Sugar acids
Galactaric acid	GNE343_Mucic acid_Neg	[M-H]-	C6H10O8	210.0376	Fatty Acyls	Fatty acids	Dicarboxylic acids
Pipecolic acid	GNE349_Pipecolic acid_Pos	[M+H]+	C6H11NO2	129.079	Organic acids	Amino acids and peptides	Amino acids
Quinic acid	GNE350_Quinic acid_Neg	[M-H]-	C7H12O6	192.0634	Benzenoids	Benzenes	Hydroxybenzoic acids
Salicylic acid	GNE351_Salicylic acid_Neg	[M-H]-	C7H6O3	138.0317	Benzenoids	Benzenes	Hydroxybenzoic acids
Pyroglutamic acid	GNE355_5-Oxoproline_Pos	[M+H]+	C5H7NO3	129.0426	Organic acids	Amino acids and peptides	Amino acids
3-Methyl pyruvic acid	GNE358_2-Ketobutyric acid_Neg	[M-H]-	C4H6O3	102.0317	Fatty Acyls	Fatty acids	Oxo FA
3-Hydroxyanthranilic acid	GNE365_3-Hydroxyanthranilic acid_Neg	[M-H]-	C7H7NO3	153.0426	Benzenoids	Benzenes	Hydroxybenzoic acids
cis-4-Hydroxyproline	GNE366_4-Hydroxyproline_Pos	[M+H]+	C5H9NO3	131.0582	Organic acids	Amino acids and peptides	Amino acids
2-Hydroxy-3-methylbutyric acid	GNE369_2-Hydroxy-3-Methylbutyric acid_Neg	[M-H]-	C5H10O3	118.063	Fatty Acyls	Fatty acids	Hydroxy FA
4-Imidazolone-5-propionic acid/Imidazolelactic acid	GNE375_4-Imidazolone-5-propanoate_Imidazolelactic acid_Pos	[M+H]+	C6H8N2O3	156.0535	Alkaloids	Histidine alkaloids	Imidazole alkaloids
4-Acetamidobutanoic acid	GNE376_4-Acetamidobutanoic acid_Pos	[M+H]+	C6H11NO3	145.0739	Organic acids	Amino acids and peptides	Amino acids
5-Aminopentanoic acid	GNE377_5-Aminovalerate_Pos	[M+H]+	C5H11NO2	117.079	Fatty Acyls	Fatty acids	Amino FA
4-Hydroxybenzoic acid/Dihydroxybenzaldehyde	GNE380_4-Hydroxybenzoic acid_Dihydroxybenzaldehyde_Neg	[M-H]-	C7H6O3	138.0317	Benzenoids	Benzenes	Hydroxybenzoic acids
4-Hydroxybenzaldehyde	GNE381_4-Hydroxybenzaldehyde_Pos	[M+H]+	C7H6O2	122.0368	Benzenoids	Benzenes	Hydroxybenzoic acids
DOPA	GNE384_Dihydroxyphenylalanine_Pos	[M+H]+	C9H11NO4	197.0688	Organic acids	Amino acids and peptides	Amino acids
Methylimidazoleacetic acid	GNE388_Methylimidazole acetic acid_Pos	[M+H]+	C6H8N2O2	140.0586	Alkaloids	Histidine alkaloids	Imidazole alkaloids
Benzoic acid	GNE392_Benzoic acid_Pos	[M+H]+	C7H6O2	122.0368	Benzenoids	Benzenes	Hydroxybenzoic acids
Imidazole	GNE398_Imidazole_Pos	[M+H]+	C3H4N2	68.0374	Alkaloids	Histidine alkaloids	Imidazole alkaloids
Phenol	GNE401_Phenol_Neg	[M-H]-	C6H6O	94.0419	Benzenoids	Benzenes	Hydroxybenzoic acids
Toluene	GNE407_Toluene_Pos	[M+H]+	C7H8	92.0626	Benzenoids	Benzenes	Toluenes
Xylene	GNE408_Xylene_Pos	[M+H]+	C8H10	106.07825	Benzenoids	Benzenes	Benzenes
Asp-Glu	GNE409_Asp-Glu_Pos	[M+H]+	C9H14N2O7	262.0801	Organic acids	Amino acids and peptides	Dipeptides
Argininosuccinic acid	GNE420_Argininosuccinic acid_Pos	[M+H]+	C10H18N4O6	290.1226	Organic acids	Amino acids and peptides	Amino acids
Isovalerylglycine	GNE421_Isovalerylglycine_Neg	[M-H]-	C7H13NO3	159.0895	Organic acids	Amino acids and peptides	Amino acids
O-Acetyl-homoserine	GNE426_O-Acetyl-L-Homoserine_Pos	[M+H]+	C6H11NO4	161.0688	Organic acids	Amino acids and peptides	Amino acids
N-Acetylmethionine	GNE429_N-Acetyl-L-Methionine_Neg	[M-H]-	C7H13NO3S	191.0616	Organic acids	Amino acids and peptides	Amino acids
N-Acetylputrescine	GNE431_N-Acetylputrescine_Pos	[M+H]+	C6H14N2O	130.1106	Alkaloids	Ornithine alkaloids	Polyamines
Sphingosine	GNE432_Sphingosine_Pos	[M+H]+	C18H37NO2	299.2824	Sphingolipids	Sphingoid bases	Sphingosines
Pseudouridine	GNE433_Pseudouridine_Neg	[M-H]-	C9H12N2O6	244.0695	Nucleic acids	Pyrimidines	Pyrimidine ribonucleosides
4-Guanidinobutanoic acid	GNE438_4-Guanidinobutanoate_Pos	[M+H]+	C5H11N3O2	145.0851	Organic nitrogen compounds	Guanidines	Guanidines
3-Methyl-2-oxovaleric acid	GNE444_3-Methyl-2-oxovalerate_Neg	[M-H]-	C6H10O3	130.063	Organic acids	Keto acids	Short-chain keto acids
Dihydrouracil	GNE450_5,6-Dihydrouracil_Neg	[M-H]-	C4H6N2O2	114.0429	Nucleic acids	Pyrimidines	Other pyrimidines
5'-Methylthioadenosine	GNE452_5-Methylthioadenosine (MTA)_Pos	[M+H]+	C11H15N5O3S	297.0896	Nucleic acids	Purines	Purine ribonucleosides
Acisoga	GNE454_Acisoga_Pos	[M+H]+	C9H16N2O2	184.1212	Alkaloids	Ornithine alkaloids	Pyrrolidine alkaloids
Allantoin	GNE455_Allantoin_Neg	[M-H]-	C4H6N4O3	158.044	Organoheterocyclic compounds	Ureas	Ureides
Dimethylglycine	GNE462_Dimethylglycine_Pos	[M+H]+	C4H9NO2	103.0633	Organic acids	Amino acids and peptides	Amino acids
gamma-Glutamylalanine	GNE463_Gamma-glutamylalanine_Pos	[M+H]+	C8H14N2O5	218.0903	Organic acids	Amino acids and peptides	Dipeptides
gamma-Glutamylhistidine	GNE466_Gamma-glutamylhistidine_Neg	[M-H]-	C11H16N4O5	284.1121	Organic acids	Amino acids and peptides	Dipeptides
gamma-Glutamylmethionine	GNE468_Gamma-glutamylmethionine_Pos	[M+H]+	C10H18N2O5S	278.0936	Organic acids	Amino acids and peptides	Dipeptides
Guanidoacetic acid	GNE472_Guanidinoacetate_Pos	[M+H]+	C3H7N3O2	117.0538	Organic acids	Amino acids and peptides	Amino acids
Guanidinosuccinic acid	GNE473_Guanidinosuccinate_Pos	[M+H]+	C5H9N3O4	175.0593	Organic nitrogen compounds	Guanidines	Guanidines
Homocitrulline	GNE474_Homocitrulline_Pos	[M+H]+	C7H15N3O3	189.1113	Organic acids	Amino acids and peptides	Amino acids
CAR 4:0;3Me	GNE476_Isovalerylcarnitine (C5)_Pos	[M+H]+	C12H23NO4	245.1627	Fatty Acyls	Fatty esters	Acyl carnitines
Leucylglycine/N(2)-Acetyllysine	GNE477_Leucylglycine/N-acetyllysine_Pos	[M+H]+	C8H16N2O3	188.1161	Organic acids	Amino acids and peptides	Amino acids
Methylsuccinic acid	GNE481_Methylsuccinate_Neg	[M-H]-	C5H8O4	132.0423	Fatty Acyls	Fatty acids	Dicarboxylic acids
N-Acetylneuraminic acid	GNE486_N-acetylneuraminate_Neg	[M-H]-	C11H19NO9	309.106	Carbohydrates	Monosaccharides	Sugar acids
N-Acetyltaurine	GNE489_N-acetyltaurine_Neg	[M-H]-	C4H9NO4S	167.0252	Organic acids	Organosulfonic acids	Organosulfonic acids
N-Acetyl-tryptophan	GNE490_N-acetyltryptophan_Neg	[M-H]-	C13H14N2O3	246.1004	Organic acids	Amino acids and peptides	Amino acids
N(5)-Acetyl-ornithine	GNE493_N-delta-acetylornithine_Pos	[M+H]+	C7H14N2O3	174.1004	Organic acids	Amino acids and peptides	Amino acids
O-cresol sulfate/P-cresol sulfate	GNE495_O-cresol sulfate/P-cresol sulfate_Neg	[M-H]-	C7H8O4S	188.01433	Organic acids	Arylsulfates	Phenylsulfates
Orotidine	GNE496_Orotidine_Neg	[M-H]-	C10H12N2O8	288.0594	Nucleic acids	Pyrimidines	Pyrimidine ribonucleosides
Phenyl hydrogen sulfate	GNE497_Phenol sulfate_Neg	[M-H]-	C6H6O4S	173.9987	Benzenoids	Benzenes	Hydroxybenzoic acids
Phenylacetylglycine	GNE498_Phenylacetylglycine_Neg	[M-H]-	C10H11NO3	193.0739	Organic acids	Amino acids and peptides	Amino acids
Pro-hydroxyPro	GNE499_Prolylhydroxyproline_Pos	[M+H]+	C10H16N2O4	228.111	Organic acids	Amino acids and peptides	Dipeptides
1-Pyrroline-5-carboxylic acid	GNE502_S-1-pyrroline-5-carboxylate_Neg	[M-H]-	C5H7NO2	113.0477	Organoheterocyclic compounds	Pyrrolines	Pyrrolines
Sucrose/Maltose	GNE503_Sucrose_Maltose_Neg	[M-H]-	C12H22O11	342.1162	Carbohydrates	Disaccharides	Disaccharides
Urocanic acid	GNE505_Trans-urocanate_Pos	[M+H]+	C6H6N2O2	138.0429	Alkaloids	Histidine alkaloids	Imidazole alkaloids
Ala-Leu	GNE517_Alanylleucine_Pos	[M+H]+	C9H18N2O3	202.1317	Organic acids	Amino acids and peptides	Dipeptides
N-Carboxyethyl-gamma-aminobutyric acid	GNE519_Carboxyethyl-GABA_Pos	[M+H]+	C7H13NO4	175.0845	Fatty Acyls	Fatty acids	Amino FA
FMN	GNE521_Flavin mononucleotide (FMN)_Neg	[M-H]-	C17H21N4O9P	456.1046	Organoheterocyclic compounds	Alloxazines and isoalloxazines	Flavins
Leu-Gln	GNE524_Leucylglutamine_Pos	[M+H]+	C11H21N3O4	259.1532	Organic acids	Amino acids and peptides	Dipeptides
Methanolphosphate	GNE526_Methylphosphate_Neg	[M-H]-	CH5O4P	111.9925	Organic acids	Phosphate esters	Monoalkyl phosphates
6-Dimethylaminopurine	GNE528_N6-dimethylallyladenine_Pos	[M+H]+	C7H9N5	163.0858	Nucleic acids	Purines	Alkylaminopurines
Aspartylglycosamine	GNE530_N-acetylglucosaminylasparagine _Neg	[M-H]-	C12H21N3O8	335.1329	Organic acids	Amino acids and peptides	Amino acids
Pro-Gly	GNE540_Prolylglycine_Pos	[M+H]+	C7H12N2O3	172.0848	Organic acids	Amino acids and peptides	Dipeptides
Pyridoxal	GNE541_Pyridoxal_Pos	[M+H]+	C8H9NO3	167.0582	Alkaloids	Pyridine alkaloids	Nicotinic acid alkaloids
Cinnamoylglycine	GNE548_Cinnamoylglycine_Neg	[M-H]-	C11H11NO3	205.0739	Organic acids	Phenylpropanoids	Cinnamic acids
Hippuric acid	GNE550_Hippurate_Neg	[M-H]-	C9H9NO3	179.0582	Benzenoids	Benzamides	Hippuric acids
METABOLITES_END
#END