#METABOLOMICS WORKBENCH fernandezlab_20210505_151314 DATATRACK_ID:2623 STUDY_ID:ST001778 ANALYSIS_ID:AN002887 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                      	NEGATIVE
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             	-4.5kV
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 1	Model mixture 2	PD1074 C. elegans mixture 1	PD1074 C. elegans mixture 2	PD1074 C. elegans mixture 3
Factors	Experimental Condition:8M - neg	Experimental Condition:8M - neg	Experimental Condition:8M - neg	Experimental Condition:8M - neg	Experimental Condition:8M - neg
glycolic acid	75.00876	75.00877	75.00877	75.00877	75.00877
Pyruvate	87.00878	87.00879	87.00879	87.00879	87.00879
Alanine	n/a	n/a	n/a	n/a	n/a
L-Lactate	89.02441	89.02441	89.02443	89.02443	89.02443
Acetoacetate	101.02441	101.02441	101.02443	101.02443	101.02443
2-Aminoisobutyric acid	102.05606	102.05606	102.05607	102.05607	102.05608
Choline	n/a	n/a	n/a	n/a	n/a
Malonic acid	103.00368	103.00368	103.00368	103.00369	103.00369
L-Serine	104.03532	104.03532	104.03533	104.03534	104.03534
L-Glyceric acid	105.01934	105.01935	105.01936	105.01936	105.01936
Cytosine	n/a	n/a	n/a	n/a	n/a
Histamine	n/a	n/a	n/a	n/a	n/a
Uracil	111.02	111.02	111.02002	111.02002	111.02002
L-Proline (Reagents Plus)	n/a	n/a	n/a	n/a	n/a
Fumarate dibasic	115.0037	115.0037	115.00372	115.00372	115.00372
N-Acetylglycine	116.03532	116.03532	116.03533	116.03533	116.03533
L-Valine	116.07172	116.07172	116.07173	116.07173	116.07173
Succinate (dibasic)	117.01933	117.01933	117.01935	117.01935	117.01935
L-Threonine	118.05097	118.05097	118.05099	118.05099	118.05099
D-(-)-Erythrose	119.03499	119.03499	119.035	119.035	119.035
Nicotinamide	n/a	n/a	n/a	n/a	n/a
Nicotinic acid	122.02475	122.02475	122.02477	122.02477	122.02477
Taurine	124.0074	124.0074	124.00742	124.00742	124.00742
Pyroglutamic acid	128.03534	128.03534	128.03535	128.03535	128.03535
Citraconic acid	129.01935	129.01935	129.01936	129.01936	129.01936
trans-4-Hydroxy-L-proline	130.05098	130.05098	130.05099	130.05099	130.05099
creatine	130.06221	130.06221	130.06223	130.06223	130.06223
L-Leucine	130.08737	130.08737	130.08739	130.08739	130.08739
Glutaric acid	131.035	131.035	131.035	131.035	131.03502
L-Asparagine	131.04623	131.04623	131.04625	131.04625	131.04625
L-Leucic acid	131.0714	131.0714	131.0714	131.0714	131.07141
L-Ornithine	131.08261	131.08261	131.08263	131.08263	131.08263
L-Aspartic acid	132.03024	132.03026	132.03026	132.03026	132.03027
DL-Malic acid	133.01425	133.01425	133.01427	133.01427	133.01427
Adenine	134.04724	134.04724	134.04726	134.04726	134.04726
Hypoxanthine	135.03125	135.03125	135.03127	135.03127	135.03127
Anthranilic acid	136.04042	136.04044	136.04044	136.04044	136.04045
Acetylcholine	n/a	n/a	n/a	n/a	n/a
alpha-Ketoglutaric acid	145.01425	145.01427	145.01427	145.01427	145.01427
Adipic acid	145.05066	145.05066	145.05066	145.05066	145.05066
L-Glutamine	145.06189	145.06189	145.06189	145.06189	145.0619
L-Lysine	n/a	n/a	n/a	n/a	n/a
L-Glutamic acid	n/a	n/a	146.04591	146.04591	146.04591
L-Methionine	148.04378	148.04379	148.04379	148.04379	148.04379
Xanthine	151.02615	151.02617	151.02617	151.02617	151.02617
Cystamine	n/a	n/a	n/a	n/a	n/a
Histidine	154.06223	154.06223	154.06224	154.06224	154.06224
Orotic acid	155.00983	155.00984	155.00986	155.00986	155.00986
Allantoin	157.03671	157.03673	157.03673	157.03673	157.03673
DL-2-Aminoadipic acid	160.06155	160.06155	160.06157	160.06157	160.06157
Carnitine	n/a	n/a	n/a	n/a	n/a
Phenylpyruvic acid	163.04008	163.04008	163.0401	163.0401	163.0401
7-methylguanine	164.0578	164.0578	164.0578	164.05782	164.05782
L-Phenylalanine	164.07173	164.07173	164.07175	164.07175	164.07175
Phospho(enol)pyruvic acid	166.97513	166.97513	166.97513	166.97513	166.97514
Uric Acid	167.02107	167.02109	167.02109	167.02109	167.02109
trans-Aconitic acid	173.00916	173.00917	173.00917	173.00919	173.00919
Shikimic acid	173.04555	173.04555	173.04556	173.04556	173.04556
Arginine	173.1044	173.1044	173.10442	173.1044	173.10443
L-citrulline	174.08842	174.08844	174.08844	174.08844	174.08846
Hippuric acid	178.05098	178.05098	178.05098	178.05098	178.05098
4-Hydroxyphenylpyruvic acid	179.03499	179.035	179.035	179.035	179.035
myo-Inositol	179.05614	179.05614	179.05612	179.05614	179.05612
L-Tyrosine	180.06665	180.06665	180.06665	180.06665	180.06667
Homovanillic acid	181.05066	181.05066	181.05067	181.05067	181.05067
D-Sorbitol	181.07178	181.07179	181.07181	181.07181	181.07181
4-Pyridoxic acid	182.04588	182.04588	182.0459	182.0459	182.0459
DL-Normetanephrine	182.08226	182.08228	182.08231	182.08229	182.08237
Kynurenic acid	188.03534	188.03534	188.03535	188.03535	188.03535
D-Glucuronic acid	193.03542	193.03542	193.03542	193.03542	193.03543
L-Tryptophan	203.0826	203.0826	203.0826	203.0826	203.08261
Xanthurenic acid	204.03024	204.03024	204.03026	204.03026	204.03026
L-Kynurenine	207.07755	207.07755	207.07755	207.07755	207.07755
undecanedioic acid	215.12888	215.12889	215.12889	215.12889	215.12889
5'-Hydroxy-L-tryptophan	219.07755	219.07755	219.07755	219.07755	219.07755
3-Nitro-L-Tyrosine	225.05171	225.05171	225.05171	225.05171	225.05171
2'-Deoxyuridine	227.06735	227.06737	227.06737	227.06737	227.06737
Myristic acid	227.20168	227.20168	227.20168	227.20169	227.20169
Melatonin	231.11391	231.11392	231.11391	231.11392	231.11392
L-Cystine	239.01662	239.01662	239.01665	239.01663	239.01662
Cytidine	242.07823	242.07825	242.07822	242.07823	242.07823
Uridine	243.06229	243.0623	243.06229	243.06229	243.06229
Biotin	243.08092	243.08092	243.0809	243.0809	243.0809
Pyridoxal 5' phosphate	246.01732	246.01732	246.0173	246.0173	246.01732
α-D-Glucose 1-phosphate	259.02246	259.02246	259.02246	259.02246	259.02246
O-phospho-L-tyrosine	260.03296	260.03296	260.03293	260.03293	260.03293
Adenosine	266.08948	266.08948	266.08945	266.08945	266.08945
Inosine	267.07352	267.07352	267.07349	267.07349	267.07349
Heptadecanoic acid	269.24866	269.24866	269.24863	269.24863	269.24866
Guanosine	282.08444	282.08444	282.08441	282.08441	282.08441
Xanthosine	283.06845	283.06845	283.06842	283.06842	283.06842
2'-Deoxycytidine 5'-monophosphate	306.04968	306.04971	306.04968	306.04968	306.04968
L-Glutathione Reduced	306.07648	306.07651	306.07648	306.07648	306.07648
Cytidine 5'-Monophosphate	322.04468	322.04468	322.04459	322.04459	322.04459
D-Fructose 1,6-biphosphate	338.98877	338.98877	338.98871	338.98871	338.98871
Sucrose	341.10892	341.10892	341.10886	341.10886	341.10886
Gibberellic acid	345.13434	345.13434	345.13425	345.13425	345.13425
Adenosine 5'-Monophosphate	346.05582	346.05582	346.05576	346.05576	346.05576
Inosine 5'-monophosphate	347.03983	347.03983	347.03976	347.03976	347.03976
Chenodeoxycholate	391.28543	391.28543	391.28534	391.28534	391.28537
Glycochenodeoxycholate	448.3067	448.3067	448.30664	448.30664	448.30664
Glycocholic acid	464.30185	464.30188	464.30164	464.30164	464.30164
Adenosine 5'-triphosphate	505.98862	505.98865	505.98843	505.98843	505.98846
L-Glutathione Oxidized	611.14478	611.14484	611.14459	611.14459	611.14459
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Elemental Formula	Theoretical Mass (Neg)
glycolic acid	C2H4O3	75.00877
Pyruvate	C3H4O3	87.00877
Alanine	C3H7NO2	88.0404
L-Lactate	C3H6O3	89.02442
Acetoacetate	C4H6O3	101.02442
2-Aminoisobutyric acid	C4H9NO2	102.05605
Choline	C5H14NO	102.09244
Malonic acid	C3H4O4	103.00368
L-Serine	C3H7NO3	104.03532
L-Glyceric acid	C3H6O4	105.01933
Cytosine	C4H5N3O	110.03599
Histamine	C5H9N3	110.07237
Uracil	C4H4N2O2	111.02
L-Proline (Reagents Plus)	C5H9NO2	114.0555
Fumarate dibasic	C4H4O4	115.00368
N-Acetylglycine	C4H7NO3	116.03532
L-Valine	C5H11NO2	116.0717
Succinate (dibasic)	C4H6O4	117.01933
L-Threonine	C4H9NO3	118.05097
D-(-)-Erythrose	C4H8O4	119.03498
Nicotinamide	C6H6N2O	121.04074
Nicotinic acid	C6H5NO2	122.02475
Taurine	C2H7NO3S	124.00739
Pyroglutamic acid	C5H7NO3	128.03532
Citraconic acid	C5H6O4	129.01933
trans-4-Hydroxy-L-proline	C5H9NO3	130.05097
creatine	C4H9N3O2	130.0622
L-Leucine	C6H13NO2	130.08735
Glutaric acid	C5H8O4	131.03498
L-Asparagine	C4H8N2O3	131.04622
L-Leucic acid	C6H12O3	131.07137
L-Ornithine	C5H12N2O2	131.0826
L-Aspartic acid	C4H7NO4	132.03023
DL-Malic acid	C4H6O5	133.01425
Adenine	C5H5N5	134.04722
Hypoxanthine	C5H4N4O	135.03123
Anthranilic acid	C7H7NO2	136.0404
Acetylcholine	C7H16NO2	144.103
alpha-Ketoglutaric acid	C5H6O5	145.01425
Adipic acid	C6H10O4	145.05063
L-Glutamine	C5H10N2O3	145.06187
L-Lysine	C6H14N2O2	145.0977
L-Glutamic acid	C5H9NO4	146.04588
L-Methionine	C5H11NO2S	148.04377
Xanthine	C5H4N4O2	151.02615
Cystamine	C4H12N2S2	151.03691
Histidine	C6H9N3O2	154.0622
Orotic acid	C5H4N2O4	155.00983
Allantoin	C4H6N4O3	157.03671
DL-2-Aminoadipic acid	C6H11NO4	160.06153
Carnitine	C7H15NO3	160.09792
Phenylpyruvic acid	C9H8O3	163.04007
7-methylguanine	C6H7N5O	164.05778
L-Phenylalanine	C9H11NO2	164.0717
Phospho(enol)pyruvic acid	C3H5O6	166.9751
Uric Acid	C5H4N4O3	167.02106
trans-Aconitic acid	C6H6O6	173.00916
Shikimic acid	C7H10O5	173.04555
Arginine	C6H14N4O2	173.1044
L-citrulline	C6H13N3O3	174.08841
Hippuric acid	C9H9NO3	178.05097
4-Hydroxyphenylpyruvic acid	C9H8O4	179.03498
myo-Inositol	C6H12O6	179.05611
L-Tyrosine	C9H11NO3	180.06662
Homovanillic acid	C9H10O4	181.05063
D-Sorbitol	C6H14O6	181.07176
4-Pyridoxic acid	C8H9NO4	182.04588
DL-Normetanephrine	C9H13NO3	182.08227
Kynurenic acid	C10H7NO3	188.03532
D-Glucuronic acid	C6H10O7	193.03538
L-Tryptophan	C11H12N2O2	203.0826
Xanthurenic acid	C10H7NO4	204.03023
L-Kynurenine	C10H12N2O3	207.07752
undecanedioic acid	C11H20O4	215.12888
5'-Hydroxy-L-tryptophan	C11H12N2O3	219.07752
3-Nitro-L-Tyrosine	C9H10N2O5	225.0517
2'-Deoxyuridine	C9H12N2O5	227.06735
Myristic acid	C14H28O2	227.20165
Melatonin	C13H16N2O2	231.1139
L-Cystine	C6H12N2O4S	239.01657
Cytidine	C9H13N3O5	242.07824
Uridine	C9H12N2O6	243.06226
Biotin	C10H16N2O3S	243.08089
Pyridoxal 5' phosphate	C8H10NO6P	246.0173
α-D-Glucose 1-phosphate	C6H13O9P	259.02244
O-phospho-L-tyrosine	C9H12NO6P	260.03295
Adenosine	C10H13N5O4	266.08948
Inosine	C10H12N4O5	267.07349
Heptadecanoic acid	C17H34O2	269.2486
Guanosine	C10H13N5O5	282.08439
Xanthosine	C10H12N4O6	283.06841
2'-Deoxycytidine 5'-monophosphate	C9H14N3O7P	306.04966
L-Glutathione Reduced	C10H17N3O6S	306.07653
Cytidine 5'-Monophosphate	C9H14N3O8P	322.04457
D-Fructose 1,6-biphosphate	C6H14O12P2	338.98877
Sucrose	C12H22O11	341.10894
Gibberellic acid	C19H22O6	345.13436
Adenosine 5'-Monophosphate	C10H14N5O7P	346.05581
Inosine 5'-monophosphate	C10H13N4O8P	347.03982
Chenodeoxycholate	C24H40O4	391.28538
Glycochenodeoxycholate	C26H43NO5	448.30685
Glycocholic acid	C26H43NO6	464.30176
Adenosine 5'-triphosphate	C10H16N5O13P3	505.98847
L-Glutathione Oxidized	C20H32N6O12S2	611.14469
METABOLITES_END
#END