#METABOLOMICS WORKBENCH fernandezlab_20210505_151314 DATATRACK_ID:2623 STUDY_ID:ST001778 ANALYSIS_ID:AN002886 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	May 8, 2021, 10:02 am
#PROJECT
PR:PROJECT_TYPE                  	MS based metabolomics
PR:PROJECT_SUMMARY               	Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass
PR:PROJECT_SUMMARY               	spectrometry (MS) are among the highest-performing analytical platforms in
PR:PROJECT_SUMMARY               	metabolomics. Their high mass measurement accuracy and mass resolving power
PR:PROJECT_SUMMARY               	enable detailed investigation of biological metabolomes. Non-targeted MS
PR:PROJECT_SUMMARY               	experiments, however, yield extremely complex datasets that make metabolite
PR:PROJECT_SUMMARY               	annotation very challenging, if not impossible. High-resolution accurate mass
PR:PROJECT_SUMMARY               	measurements greatly facilitate this process by reducing mass errors and
PR:PROJECT_SUMMARY               	spectral overlaps. When applied together with relative isotopic abundance (RIA)
PR:PROJECT_SUMMARY               	measurements, heuristic rules, and constraints during searches, the number of
PR:PROJECT_SUMMARY               	candidate elemental formula(s) can be significantly reduced. Here, we evaluate
PR:PROJECT_SUMMARY               	the performance of two leading analytical MS platforms, Orbitrap ID-X and 12T
PR:PROJECT_SUMMARY               	solariX FT-ICR mass spectrometers, in terms of mass accuracy and RIA
PR:PROJECT_SUMMARY               	measurements, and how these factors affect the assignment of the correct
PR:PROJECT_SUMMARY               	elemental formulae in metabolite annotation.
PR:INSTITUTE                     	Georgia Institute of Technology
PR:DEPARTMENT                    	Chemistry
PR:LABORATORY                    	Fernández
PR:FIRST_NAME                    	Danning
PR:ADDRESS                       	901 Atlantic Dr NE, Atlanta, GA, 30332, USA
PR:EMAIL                         	dhuang74@gatech.edu
PR:PHONE                         	404-512-7523
PR:PROJECT_TITLE                 	Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for
PR:PROJECT_TITLE                 	Metabolite Annotation (part II)
PR:LAST_NAME                     	Huang
#STUDY
ST:STUDY_TITLE                   	Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for
ST:STUDY_TITLE                   	Metabolite Annotation
ST:STUDY_SUMMARY                 	Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass
ST:STUDY_SUMMARY                 	spectrometry (MS) are among the highest-performing analytical platforms in
ST:STUDY_SUMMARY                 	metabolomics. Their high mass measurement accuracy and mass resolving power
ST:STUDY_SUMMARY                 	enable detailed investigation of biological metabolomes. Non-targeted MS
ST:STUDY_SUMMARY                 	experiments, however, yield extremely complex datasets that make metabolite
ST:STUDY_SUMMARY                 	annotation very challenging, if not impossible. High-resolution accurate mass
ST:STUDY_SUMMARY                 	measurements greatly facilitate this process by reducing mass errors and
ST:STUDY_SUMMARY                 	spectral overlaps. When applied together with relative isotopic abundance (RIA)
ST:STUDY_SUMMARY                 	measurements, heuristic rules, and constraints during searches, the number of
ST:STUDY_SUMMARY                 	candidate elemental formula(s) can be significantly reduced. Here, we evaluate
ST:STUDY_SUMMARY                 	the performance of two leading analytical MS platforms, Orbitrap ID-X and 12T
ST:STUDY_SUMMARY                 	solariX FT-ICR mass spectrometers, in terms of mass accuracy and RIA
ST:STUDY_SUMMARY                 	measurements, and how these factors affect the assignment of the correct
ST:STUDY_SUMMARY                 	elemental formulae in metabolite annotation.
ST:INSTITUTE                     	Georgia Institute of Technology
ST:DEPARTMENT                    	Chemistry
ST:LABORATORY                    	Fernández
ST:LAST_NAME                     	Huang
ST:FIRST_NAME                    	Danning
ST:ADDRESS                       	901 Atlantic Dr NE
ST:EMAIL                         	dhuang74@gatech.edu
ST:STUDY_TYPE                    	MS based metabolomics
ST:PHONE                         	4045127523
#SUBJECT
SU:SUBJECT_TYPE                  	Synthetic sample
#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           	-	Model mixture 1	Experimental Condition:8M - neg	RAW_FILE_NAME=MeOH_8M_neg_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	Model mixture 2	Experimental Condition:8M - neg	RAW_FILE_NAME=MeOH_8M_neg_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	Model mixture 3	Experimental Condition:8M - pos	RAW_FILE_NAME=MeOH_8M_pos_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	Model mixture 4	Experimental Condition:8M - pos	RAW_FILE_NAME=MeOH_8M_pos_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	Model mixture 5	Experimental Condition:8M - pos	RAW_FILE_NAME=MeOH_8M_pos_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	PD1074 C. elegans mixture 1	Experimental Condition:8M - neg	RAW_FILE_NAME=Biomatrix_8M_neg_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	PD1074 C. elegans mixture 2	Experimental Condition:8M - neg	RAW_FILE_NAME=Biomatrix_8M_neg_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	PD1074 C. elegans mixture 3	Experimental Condition:8M - neg	RAW_FILE_NAME=Biomatrix_8M_neg_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	PD1074 C. elegans mixture 4	Experimental Condition:8M - pos	RAW_FILE_NAME=Biomatrix_8M_pos_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	PD1074 C. elegans mixture 5	Experimental Condition:8M - pos	RAW_FILE_NAME=Biomatrix_8M_pos_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	PD1074 C. elegans mixture 6	Experimental Condition:8M - pos	RAW_FILE_NAME=Biomatrix_8M_pos_3.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	PD1074 C. elegans samples (~10 mg) were collected and lyophilized.
CO:SAMPLE_TYPE                   	Worms
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	standard PD1047 C.elegans treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Model Mixture Sample Preparation One hundred and four selected chemical standard
SP:SAMPLEPREP_SUMMARY            	compounds were purchased from Sigma-Aldrich (St. Louis, MO, USA) and used to
SP:SAMPLEPREP_SUMMARY            	prepare stock solutions at a concentration of 0.001 M in LC-MS grade methanol
SP:SAMPLEPREP_SUMMARY            	(Fisher Scientific, Pittsburgh, PA, USA). These standards were selected because
SP:SAMPLEPREP_SUMMARY            	they map to key metabolic pathways, some involved in cancer. If a chemical could
SP:SAMPLEPREP_SUMMARY            	not be completely dissolved in methanol, LC-MS grade water (Fisher Scientific,
SP:SAMPLEPREP_SUMMARY            	Pittsburgh, PA, USA) was added to increase solubility. A pooled sample of 104
SP:SAMPLEPREP_SUMMARY            	standard compounds was diluted with methanol at a final concentration of 5 μM.
SP:SAMPLEPREP_SUMMARY            	PD1074 C. elegans Bio-mixture Sample Preparation Three 2.0 mm zirconium oxide
SP:SAMPLEPREP_SUMMARY            	beads and ~75 μL volume of 0.5 mm glass beads were added to each lyophilized
SP:SAMPLEPREP_SUMMARY            	PD1074 C. elegans sample (~10 mg). Samples were placed in a TissueLyser II
SP:SAMPLEPREP_SUMMARY            	(QIAGEN, Hilden, Germany) and homogenized at 1,800 rpm, -80 °C for 3 min. One
SP:SAMPLEPREP_SUMMARY            	and a half mL of 80% methanol (in water) was added to each homogenized sample.
SP:SAMPLEPREP_SUMMARY            	Samples were then shaken using an Isotemp high speed shaker (Fisher Scientific,
SP:SAMPLEPREP_SUMMARY            	Pittsburgh, PA, USA) at 1,500 rpm for 30 min, and centrifuged at 22,100 g for 5
SP:SAMPLEPREP_SUMMARY            	min. The supernatant was collected, dried and stored at -80 °C. Prior to MS
SP:SAMPLEPREP_SUMMARY            	analysis, dried C. elegans matrices were resuspended with 1 mL LC-MS grade
SP:SAMPLEPREP_SUMMARY            	methanol containing the 104 standard compounds at a 5 μM concentration.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	none
CH:COLUMN_NAME                   	none
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker Solarix FT-ICR-MS
MS:INSTRUMENT_TYPE               	FT-ICR
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Samples were analyzed in positive and negative ion modes with direct infusion
MS:MS_COMMENTS                   	FT-ICR MS. A spectral size of 8 M was used for data acquisition with an ion
MS:MS_COMMENTS                   	accumulation time of 0.025 s and a scan range of 73.71 – 1000.00 m/z. Average
MS:MS_COMMENTS                   	scans were set to 200. Raw data files were converted into mzML format using
MS:MS_COMMENTS                   	MSConvert. Spectral features were extracted using MZmine 2.51.
MS:CAPILLARY_VOLTAGE             	5.0kV
MS:DRY_GAS_FLOW                  	4.0 L/min
MS:DRY_GAS_TEMP                  	180 °C
MS:NEBULIZER                     	0.5bar
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Da
MS_METABOLITE_DATA_START
Samples	Model mixture 3	Model mixture 4	Model mixture 5	PD1074 C. elegans mixture 4	PD1074 C. elegans mixture 5	PD1074 C. elegans mixture 6
Factors	Experimental Condition:8M - pos	Experimental Condition:8M - pos	Experimental Condition:8M - pos	Experimental Condition:8M - pos	Experimental Condition:8M - pos	Experimental Condition:8M - pos
glycolic acid	n/a	n/a	n/a	n/a	n/a	n/a
Pyruvate	n/a	n/a	n/a	n/a	n/a	n/a
Alanine	90.05495	90.05495	90.05494	90.05495	90.05495	90.05496
L-Lactate	n/a	n/a	n/a	n/a	n/a	n/a
Acetoacetate	n/a	n/a	n/a	103.03899	103.03899	103.039
2-Aminoisobutyric acid	104.07062	104.07062	104.07062	104.07063	104.07063	104.07063
Choline	104.10699	104.10699	104.10699	104.107	104.107	104.107
Malonic acid	n/a	n/a	n/a	n/a	n/a	n/a
L-Serine	106.04987	106.04989	106.04987	106.04988	106.04989	106.0499
L-Glyceric acid	n/a	n/a	n/a	n/a	n/a	n/a
Cytosine	112.05055	112.05056	112.05055	112.05058	112.05058	112.05058
Histamine	112.08694	112.08694	112.08694	112.08695	112.08695	112.08696
Uracil	113.03457	113.03458	113.03457	113.03458	113.03458	113.03458
L-Proline (Reagents Plus)	116.07062	116.07063	116.07062	116.07063	116.07063	116.07063
Fumarate dibasic	n/a	n/a	n/a	n/a	n/a	n/a
N-Acetylglycine	n/a	n/a	n/a	n/a	n/a	n/a
L-Valine	118.08627	118.08627	118.08627	118.08628	118.08628	118.08628
Succinate (dibasic)	n/a	n/a	n/a	n/a	n/a	n/a
L-Threonine	120.06553	120.06554	120.06553	120.06554	120.06554	120.06555
D-(-)-Erythrose	n/a	n/a	n/a	n/a	n/a	n/a
Nicotinamide	123.05531	123.05531	123.0553	123.05532	123.05532	123.05533
Nicotinic acid	124.03931	124.03932	124.03931	124.03934	124.03934	124.03934
Taurine	126.02193	126.02194	126.02193	n/a	126.02192	126.02196
Pyroglutamic acid	130.04987	130.04987	130.04987	130.04988	130.0499	130.04988
Citraconic acid	n/a	n/a	n/a	n/a	n/a	n/a
trans-4-Hydroxy-L-proline	132.06554	132.06555	132.06554	132.06555	132.06555	132.06557
creatine	132.07677	132.07677	132.07675	132.07678	132.07678	132.07678
L-Leucine	132.10191	132.10191	132.10191	132.10193	132.10193	132.10193
Glutaric acid	133.04956	133.04953	133.04948	133.04951	133.04956	133.04953
L-Asparagine	133.06078	133.06078	133.06078	133.06079	133.06081	133.06081
L-Leucic acid	133.08594	133.08595	133.08594	133.08594	133.08595	133.08595
L-Ornithine	133.09715	133.09715	133.09714	133.09717	133.09717	133.09717
L-Aspartic acid	n/a	n/a	n/a	n/a	n/a	n/a
DL-Malic acid	n/a	n/a	n/a	n/a	n/a	n/a
Adenine	136.06175	136.06175	136.06175	136.06177	136.06177	136.06177
Hypoxanthine	137.04578	137.04579	137.04578	137.04581	137.04581	137.04581
Anthranilic acid	138.05496	138.05498	138.05498	138.05498	138.05498	138.05498
Acetylcholine	146.11757	146.11757	146.11757	146.11757	146.11758	146.11758
alpha-Ketoglutaric acid	n/a	n/a	n/a	n/a	n/a	n/a
Adipic acid	147.0652	147.06522	147.06517	147.06522	147.06519	147.06522
L-Glutamine	147.07643	147.07645	147.07643	147.07646	147.07646	147.07646
L-Lysine	147.11281	147.11281	147.11281	147.11282	147.11282	147.11282
L-Glutamic acid	n/a	n/a	n/a	148.06044	148.06046	148.06044
L-Methionine	150.05833	150.05833	150.05833	150.05835	150.05835	150.05836
Xanthine	153.04073	153.04073	153.04071	153.04073	153.04074	153.04074
Cystamine	153.05145	153.05145	153.05145	153.05147	153.05147	153.05147
Histidine	156.07674	156.07675	156.07674	156.07677	156.07677	156.07677
Orotic acid	n/a	n/a	n/a	n/a	n/a	n/a
Allantoin	159.05127	159.05127	159.05124	159.05128	159.0513	159.05127
DL-2-Aminoadipic acid	162.07611	162.07613	162.07611	162.07611	162.07613	162.07613
Carnitine	162.11246	162.11247	162.11246	162.11246	162.11246	162.11246
Phenylpyruvic acid	165.05464	165.05464	165.05463	165.05464	165.05466	165.05466
7-methylguanine	166.07233	166.07233	166.07233	166.07234	166.07234	166.07234
L-Phenylalanine	166.08624	166.08624	166.08624	166.08626	166.08626	166.08626
Phospho(enol)pyruvic acid	n/a	n/a	n/a	n/a	n/a	n/a
Uric Acid	n/a	n/a	n/a	169.03563	169.03561	169.03566
trans-Aconitic acid	n/a	n/a	n/a	n/a	n/a	n/a
Shikimic acid	175.06015	n/a	n/a	175.06013	175.06017	175.06013
Arginine	175.11896	175.11896	175.11896	175.11897	175.11897	175.11899
L-citrulline	176.10297	176.10298	176.10297	176.10298	176.103	176.103
Hippuric acid	180.06554	180.06557	180.06554	180.06557	180.06558	180.06558
4-Hydroxyphenylpyruvic acid	n/a	n/a	n/a	n/a	n/a	n/a
myo-Inositol	n/a	n/a	n/a	n/a	n/a	n/a
L-Tyrosine	182.08116	182.08116	182.08116	182.08118	182.08118	182.08119
Homovanillic acid	183.06522	183.06519	183.0652	183.0652	183.0652	183.06522
D-Sorbitol	183.08632	183.08635	183.08635	183.08636	183.08635	183.08635
4-Pyridoxic acid	184.06042	184.06044	184.06042	184.06044	184.06044	184.06044
DL-Normetanephrine	184.09682	184.09683	184.09682	184.09685	184.09685	184.09685
Kynurenic acid	190.0499	190.0499	190.0499	190.04993	190.04991	190.04993
D-Glucuronic acid	n/a	n/a	n/a	n/a	n/a	n/a
L-Tryptophan	205.09715	205.09717	205.09715	205.09718	205.09718	205.09718
Xanthurenic acid	206.04477	206.04477	206.04475	206.04478	206.0448	206.04478
L-Kynurenine	209.09206	209.09206	209.09206	209.09209	209.09209	209.09209
undecanedioic acid	217.14345	217.14345	217.14345	217.14348	217.14348	217.14348
5'-Hydroxy-L-tryptophan	221.09207	221.09207	221.09206	221.0921	221.0921	221.0921
3-Nitro-L-Tyrosine	227.06621	227.06622	227.06622	227.06624	227.06624	227.06624
2'-Deoxyuridine	229.08186	229.08188	229.08188	229.08188	229.08189	229.08189
Myristic acid	229.21619	229.2162	229.21619	229.2162	229.2162	229.2162
Melatonin	233.12843	233.12843	233.12842	233.12846	233.12846	233.12846
L-Cystine	241.03111	241.03113	241.03114	n/a	n/a	n/a
Cytidine	244.0928	244.0928	244.09279	244.09283	244.09283	244.09283
Uridine	245.0768	245.07681	245.07681	245.07683	245.07681	245.07684
Biotin	245.09546	245.09547	245.09546	245.09549	245.0955	245.0955
Pyridoxal 5' phosphate	248.03183	248.03181	248.03183	248.03185	248.03186	248.03186
α-D-Glucose 1-phosphate	n/a	n/a	n/a	n/a	n/a	n/a
O-phospho-L-tyrosine	262.04755	262.04755	262.04755	262.04761	262.04761	262.04761
Adenosine	268.10406	268.10406	268.10406	268.1041	268.1041	268.1041
Inosine	269.08807	269.08807	269.08807	269.0881	269.0881	269.0881
Heptadecanoic acid	271.26318	271.26321	271.26318	271.26321	271.26321	271.26324
Guanosine	284.09897	284.099	284.09897	284.099	284.099	284.099
Xanthosine	285.08298	285.08298	285.08298	285.08301	285.08301	285.08304
2'-Deoxycytidine 5'-monophosphate	308.06427	308.06427	308.06424	308.0643	308.0643	308.0643
L-Glutathione Reduced	308.09116	308.09119	308.09116	308.09119	308.09119	308.09119
Cytidine 5'-Monophosphate	324.0592	324.0592	324.0592	324.05923	324.05923	324.05923
D-Fructose 1,6-biphosphate	n/a	n/a	n/a	n/a	n/a	n/a
Sucrose	n/a	n/a	n/a	n/a	n/a	n/a
Gibberellic acid	n/a	n/a	n/a	n/a	n/a	n/a
Adenosine 5'-Monophosphate	348.0704	348.0704	348.0704	348.07043	348.07047	348.07047
Inosine 5'-monophosphate	n/a	n/a	n/a	n/a	n/a	n/a
Chenodeoxycholate	393.30002	393.29993	393.30002	393.29999	393.30005	393.29993
Glycochenodeoxycholate	450.32147	450.3215	450.32147	450.32153	450.32153	450.3215
Glycocholic acid	466.31635	466.31641	466.31638	466.31641	466.31641	466.31641
Adenosine 5'-triphosphate	n/a	n/a	n/a	n/a	n/a	n/a
L-Glutathione Oxidized	n/a	n/a	n/a	n/a	n/a	n/a
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Elemental Formula	Theoretical Mass (Pos)
glycolic acid	C2H4O3	77.02332
Pyruvate	C3H4O3	89.02332
Alanine	C3H7NO2	90.05495
L-Lactate	C3H6O3	91.039
Acetoacetate	C4H6O3	103.03897
2-Aminoisobutyric acid	C4H9NO2	104.07061
Choline	C5H14NO	104.10699
Malonic acid	C3H4O4	105.01824
L-Serine	C3H7NO3	106.04987
L-Glyceric acid	C3H6O4	107.03389
Cytosine	C4H5N3O	112.05054
Histamine	C5H9N3	112.08692
Uracil	C4H4N2O2	113.03455
L-Proline (Reagents Plus)	C5H9NO2	116.07061
Fumarate dibasic	C4H4O4	117.01824
N-Acetylglycine	C4H7NO3	118.04987
L-Valine	C5H11NO2	118.08626
Succinate (dibasic)	C4H6O4	119.03389
L-Threonine	C4H9NO3	120.06552
D-(-)-Erythrose	C4H8O4	121.04954
Nicotinamide	C6H6N2O	123.05529
Nicotinic acid	C6H5NO2	124.0393
Taurine	C2H7NO3S	126.02194
Pyroglutamic acid	C5H7NO3	130.04987
Citraconic acid	C5H6O4	131.03389
trans-4-Hydroxy-L-proline	C5H9NO3	132.06552
creatine	C4H9N3O2	132.07675
L-Leucine	C6H13NO2	132.10191
Glutaric acid	C5H8O4	133.04954
L-Asparagine	C4H8N2O3	133.06077
L-Leucic acid	C6H12O3	133.08592
L-Ornithine	C5H12N2O2	133.09715
L-Aspartic acid	C4H7NO4	134.04478
DL-Malic acid	C4H6O5	135.0288
Adenine	C5H5N5	136.06177
Hypoxanthine	C5H4N4O	137.04579
Anthranilic acid	C7H7NO2	138.05495
Acetylcholine	C7H16NO2	146.11756
alpha-Ketoglutaric acid	C5H6O5	147.0288
Adipic acid	C6H10O4	147.06519
L-Glutamine	C5H10N2O3	147.0764
L-Lysine	C6H14N2O2	147.1128
L-Glutamic acid	C5H9NO4	148.06043
L-Methionine	C5H11NO2S	150.05833
Xanthine	C5H4N4O2	153.0407
Cystamine	C4H12N2S2	153.05147
Histidine	C6H9N3O2	156.07675
Orotic acid	C5H4N2O4	157.02438
Allantoin	C4H6N4O3	159.05127
DL-2-Aminoadipic acid	C6H11NO4	162.07608
Carnitine	C7H15NO3	162.11247
Phenylpyruvic acid	C9H8O3	165.05462
7-methylguanine	C6H7N5O	166.07234
L-Phenylalanine	C9H11NO2	166.08626
Phospho(enol)pyruvic acid	C3H5O6	168.98965
Uric Acid	C5H4N4O3	169.03562
trans-Aconitic acid	C6H6O6	175.02371
Shikimic acid	C7H10O5	175.0601
Arginine	C6H14N4O2	175.11895
L-citrulline	C6H13N3O3	176.10297
Hippuric acid	C9H9NO3	180.06552
4-Hydroxyphenylpyruvic acid	C9H8O4	181.04954
myo-Inositol	C6H12O6	181.07066
L-Tyrosine	C9H11NO3	182.08117
Homovanillic acid	C9H10O4	183.06519
D-Sorbitol	C6H14O6	183.08631
4-Pyridoxic acid	C8H9NO4	184.06043
DL-Normetanephrine	C9H13NO3	184.09682
Kynurenic acid	C10H7NO3	190.04987
D-Glucuronic acid	C6H10O7	195.04993
L-Tryptophan	C11H12N2O2	205.09715
Xanthurenic acid	C10H7NO4	206.04478
L-Kynurenine	C10H12N2O3	209.09207
undecanedioic acid	C11H20O4	217.14344
5'-Hydroxy-L-tryptophan	C11H12N2O3	221.09207
3-Nitro-L-Tyrosine	C9H10N2O5	227.06625
2'-Deoxyuridine	C9H12N2O5	229.0819
Myristic acid	C14H28O2	229.21621
Melatonin	C13H16N2O2	233.12845
L-Cystine	C6H12N2O4S	241.03112
Cytidine	C9H13N3O5	244.0928
Uridine	C9H12N2O6	245.07681
Biotin	C10H16N2O3S	245.09544
Pyridoxal 5' phosphate	C8H10NO6P	248.03185
α-D-Glucose 1-phosphate	C6H13O9P	261.03699
O-phospho-L-tyrosine	C9H12NO6P	262.0475
Adenosine	C10H13N5O4	268.10403
Inosine	C10H12N4O5	269.08805
Heptadecanoic acid	C17H34O2	271.26316
Guanosine	C10H13N5O5	284.09895
Xanthosine	C10H12N4O6	285.08296
2'-Deoxycytidine 5'-monophosphate	C9H14N3O7P	308.06421
L-Glutathione Reduced	C10H17N3O6S	308.09108
Cytidine 5'-Monophosphate	C9H14N3O8P	324.05913
D-Fructose 1,6-biphosphate	C6H14O12P2	341.00333
Sucrose	C12H22O11	343.12349
Gibberellic acid	C19H22O6	347.14891
Adenosine 5'-Monophosphate	C10H14N5O7P	348.07036
Inosine 5'-monophosphate	C10H13N4O8P	349.05438
Chenodeoxycholate	C24H40O4	393.29994
Glycochenodeoxycholate	C26H43NO5	450.3214
Glycocholic acid	C26H43NO6	466.31631
Adenosine 5'-triphosphate	C10H16N5O13P3	508.00302
L-Glutathione Oxidized	C20H32N6O12S2	613.15924
METABOLITES_END
#END