#METABOLOMICS WORKBENCH amitch_20150910_9594951_mwtab.txt DATATRACK_ID:374 STUDY_ID:ST000247 ANALYSIS_ID:AN000387 PROJECT_ID:PR000199
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Utilization of a global and targeted metabolomics approach to probe the effects
PR:PROJECT_TITLE                 	nitric oxide on physiology of the pathogen Staphylococcus aureus
PR:PROJECT_TYPE                  	Targeted LCMS Metabolomics
PR:PROJECT_SUMMARY               	Staphylococcus aureus is a significant cause of morbidity and mortality in both
PR:PROJECT_SUMMARY               	settings and the community at-large, and methicillin-resistant S. aureus (MRSA)
PR:PROJECT_SUMMARY               	been recently categorized by the CDC as a significant antibiotic-resistant
PR:PROJECT_SUMMARY               	As such, there exists an on-going critical need to study S. aureus genes that
PR:PROJECT_SUMMARY               	growth and resistance to host immune responses, so that their encoded products
PR:PROJECT_SUMMARY               	eventually be evaluated for potential as novel antimicrobial targets. In this
PR:PROJECT_SUMMARY               	S. aureus nitric-oxide (NO) synthase (saNOS) and NO-reductase (saNOR) have been
PR:PROJECT_SUMMARY               	shown to dramatically affect the physiology of this pathogen. Specifically, nos
PR:PROJECT_SUMMARY               	have displayed decreased virulence in both subcutaneous abscess and sepsis
PR:PROJECT_SUMMARY               	of infection, and our own research has suggested that NO produced via saNOS has
PR:PROJECT_SUMMARY               	negative effect on endogenous reactive oxygen species (ROS) accumulation under
PR:PROJECT_SUMMARY               	conditions promoting aerobic respiration and may regulate metabolism in an
PR:PROJECT_SUMMARY               	unknown fashion. Our research has also demonstrated a role for saNOR in
PR:PROJECT_SUMMARY               	cellular NO levels when exposed to exogenous NO donor and may contribute to
PR:PROJECT_SUMMARY               	metabolism under conditions of nitrosative stress. Therefore, overall
PR:PROJECT_SUMMARY               	of this proposal is that modulation of exogenous and endogenous NO levels (by
PR:PROJECT_SUMMARY               	and saNOS, respectively) represent novel metabolic adaptations that contribute
PR:PROJECT_SUMMARY               	S. aureus survival during infection. To this end, a global untargeted
PR:PROJECT_SUMMARY               	approach will be employed to complete two research aims: Aim 1: Compare the
PR:PROJECT_SUMMARY               	of saNOR on S. aureus metabolism when grown in the presence and absence of
PR:PROJECT_SUMMARY               	NO. Aim 2: Identify the effects of endogenous NO produced by saNOS on S. aureus
PR:PROJECT_SUMMARY               	when grown under conditions promoting aerobic respiration. These proposed
PR:PROJECT_SUMMARY               	will help catalogue the exact metabolic changes that occur as a function of
PR:PROJECT_SUMMARY               	and saNOR, which will help unravel the upstream regulatory circuits and
PR:PROJECT_SUMMARY               	cellular targets of both of these enzymes.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Microbiology and Cell Science
PR:LABORATORY                    	Kelly Rice
PR:LAST_NAME                     	Rice
PR:FIRST_NAME                    	Kelly
PR:ADDRESS                       	Room 1130, 1355 Museum Dr, UF campus, 32611-0700
PR:EMAIL                         	kcrice@ufl.edu
PR:PHONE                         	352-392-1192
PR:FUNDING_SOURCE                	Southeastern Center for Integrated Metabolomics (SECIM) pilot and feasibility
PR:FUNDING_SOURCE                	NIH U24 DK097209
#STUDY
ST:STUDY_TITLE                   	Determining the metabolic profile of wildtype and nos mutant Staphylococcus
ST:STUDY_TITLE                   	grown in media lacking glucose using targeted LC/MS
ST:STUDY_TYPE                    	Single time point
ST:STUDY_SUMMARY                 	Whole cells from wildtype, nos mutant, SrrAB mutant, SrrAB nos double mutant,
ST:STUDY_SUMMARY                 	complement strains will be isolated for targeted metabolite analysis. In
ST:STUDY_SUMMARY                 	supernatants (extracellular metabolites) will also be analyzed for their
ST:STUDY_SUMMARY                 	profile.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LAST_NAME                     	Rice
ST:FIRST_NAME                    	Kelly
ST:ADDRESS                       	-
ST:EMAIL                         	kcrice@ufl.edu
ST:PHONE                         	-
ST:NUM_GROUPS                    	7
ST:TOTAL_SUBJECTS                	21
#SUBJECT
SU:SUBJECT_TYPE                  	Bacterial cells
SU:SUBJECT_SPECIES               	Staphylococcus aureus
SU:TAXONOMY_ID                   	1280
SU:SPECIES_GROUP                 	Microorganism
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	13A	Strain:N/A | Sample type:Media Only	Sample Type=Fresh TSB No Dextrose Media; Genus_Or_Species=N/A; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	13B	Strain:N/A | Sample type:Media Only	Sample Type=Fresh TSB No Dextrose Media; Genus_Or_Species=N/A; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	13C	Strain:N/A | Sample type:Media Only	Sample Type=Fresh TSB No Dextrose Media; Genus_Or_Species=N/A; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	9A	Strain:nos complement | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos complement; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	9B	Strain:nos complement | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos complement; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	9C	Strain:nos complement | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos complement; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	3A	Strain:nos complement | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos complement; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	3B	Strain:nos complement | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos complement; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	3C	Strain:nos complement | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos complement; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	8A	Strain:nos mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	8B	Strain:nos mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	8C	Strain:nos mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	2A	Strain:nos mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	2B	Strain:nos mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	2C	Strain:nos mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	12A	Strain:nos SrrAB mutant nos complement | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant nos complement; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	12B	Strain:nos SrrAB mutant nos complement | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant nos complement; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	12C	Strain:nos SrrAB mutant nos complement | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant nos complement; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	6A	Strain:nos SrrAB mutant nos complement | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant nos complement; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	6B	Strain:nos SrrAB mutant nos complement | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant nos complement; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	6C	Strain:nos SrrAB mutant nos complement | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant nos complement; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	11A	Strain:nos SrrAB mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	11B	Strain:nos SrrAB mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	11C	Strain:nos SrrAB mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	5A	Strain:nos SrrAB mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	5B	Strain:nos SrrAB mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	5C	Strain:nos SrrAB mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus nos SrrAB double mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	10A	Strain:SrrAB mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus SrrAB mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	10B	Strain:SrrAB mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus SrrAB mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	10C	Strain:SrrAB mutant | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus SrrAB mutant; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	4A	Strain:SrrAB mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus SrrAB mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	4B	Strain:SrrAB mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus SrrAB mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	4C	Strain:SrrAB mutant | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus SrrAB mutant; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	7A	Strain:Wildtype | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus Wildtype; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	7B	Strain:Wildtype | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus Wildtype; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	7C	Strain:Wildtype | Sample type:Supernatant	Sample Type=Supernatant metabolites in TSB No Dextrose; Genus_Or_Species=Staphylococcus aureus Wildtype; Volume=1; Units=ml
SUBJECT_SAMPLE_FACTORS           	-	1A	Strain:Wildtype | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus Wildtype; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	1B	Strain:Wildtype | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus Wildtype; Volume=N/A; Units=Cell Pellet
SUBJECT_SAMPLE_FACTORS           	-	1C	Strain:Wildtype | Sample type:Whole Cells	Sample Type=Dry Cell Pellet; Genus_Or_Species=Staphylococcus aureus Wildtype; Volume=N/A; Units=Cell Pellet
#COLLECTION
CO:COLLECTION_SUMMARY            	The wildtype S. aureus, nos mutant, SrrAB mutant, nos SrrAB double mutant, and
CO:COLLECTION_SUMMARY            	strains will be grown in 40 ml trytic soy broth lacking dextrose for 4 hours.
CO:COLLECTION_SUMMARY            	4 hours growth, all 40 ml was isolated, centrifuged at 4500 rpms and 4C for 10
CO:COLLECTION_SUMMARY            	and then placed on ice. 1 ml of supernatant was removed in duplicate and saved
CO:COLLECTION_SUMMARY            	supernatant. The rest of the supernatant was discarded and pellets were
CO:COLLECTION_SUMMARY            	in 2 ml PBS, centrifuged at 4500 rpms for 3 minutes (4C). Supernatant was
CO:COLLECTION_SUMMARY            	and samples were again resuspended in 2 ml PBS. These samples were split into 2
CO:COLLECTION_SUMMARY            	1 ml aliquots (for metabolite and protein determination) and frozen with liquid
CO:COLLECTION_SUMMARY            	Separate media only samples of Tryptic Soy Broth without dextrose were isolated
CO:COLLECTION_SUMMARY            	each day (3 total) Samples were stored at -80C. A total of 39 samples (18 whole
CO:COLLECTION_SUMMARY            	18 supernatant, and 3 media) were isolated.
CO:COLLECTION_PROTOCOL_FILENAME  	Rice_Collections_targeted_20150807.txt
#TREATMENT
TR:TREATMENT_SUMMARY             	nos mutation, SrrAB mutation, and nos SrrAB double mutant mutations were
TR:TREATMENT_SUMMARY             	as well as complementation before growing each strain under the same
TR:TREATMENT_SUMMARY             	All strains were grown in Tryptic soy broth without dextrose. No additional
TR:TREATMENT_SUMMARY             	and/or variables are included in the experiment.
TR:TREATMENT_PROTOCOL_FILENAME   	Rice_Treatments_targeted_20150807.txt
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Amino acid|Organic acid|NAD|NADH
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SB_AA_Assay.pdf;SB_OA_Assay.pdf;SB_NAD_Assay.pdf;SB_NADH_Assay.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Amino acid|Organic acid|NAD|NADH
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
MS:INSTRUMENT_NAME               	Thermo Quantiva QQQ
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
CH:METHODS_FILENAME              	SB_AA_Assay.pdf;SB_OA_Assay.pdf;SB_NAD_Assay.pdf;SB_NADH_Assay.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Sanford Burnham
AN:DETECTOR_TYPE                 	Triple Quadrupole
#MS
MS:INSTRUMENT_NAME               	Thermo Quantiva QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Organic Acids (Instrument:Thermo Scientific Quantiva)
MS:MS_COMMENTS                   	Organic Acids
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	nmol/mg protein
MS_METABOLITE_DATA_START
Samples	13A	13B	13C	9A	9B	9C	3A	3B	3C	8A	8B	8C	2A	2B	2C	12A	12B	12C	6A	6B	6C	11A	11B	11C	5A	5B	5C	10A	10B	10C	4A	4B	4C	7A	7B	7C	1A	1B	1C
Factors	Strain:N/A | Sample type:Media Only	Strain:N/A | Sample type:Media Only	Strain:N/A | Sample type:Media Only	Strain:nos complement | Sample type:Supernatant	Strain:nos complement | Sample type:Supernatant	Strain:nos complement | Sample type:Supernatant	Strain:nos complement | Sample type:Whole Cells	Strain:nos complement | Sample type:Whole Cells	Strain:nos complement | Sample type:Whole Cells	Strain:nos mutant | Sample type:Supernatant	Strain:nos mutant | Sample type:Supernatant	Strain:nos mutant | Sample type:Supernatant	Strain:nos mutant | Sample type:Whole Cells	Strain:nos mutant | Sample type:Whole Cells	Strain:nos mutant | Sample type:Whole Cells	Strain:nos SrrAB mutant nos complement | Sample type:Supernatant	Strain:nos SrrAB mutant nos complement | Sample type:Supernatant	Strain:nos SrrAB mutant nos complement | Sample type:Supernatant	Strain:nos SrrAB mutant nos complement | Sample type:Whole Cells	Strain:nos SrrAB mutant nos complement | Sample type:Whole Cells	Strain:nos SrrAB mutant nos complement | Sample type:Whole Cells	Strain:nos SrrAB mutant | Sample type:Supernatant	Strain:nos SrrAB mutant | Sample type:Supernatant	Strain:nos SrrAB mutant | Sample type:Supernatant	Strain:nos SrrAB mutant | Sample type:Whole Cells	Strain:nos SrrAB mutant | Sample type:Whole Cells	Strain:nos SrrAB mutant | Sample type:Whole Cells	Strain:SrrAB mutant | Sample type:Supernatant	Strain:SrrAB mutant | Sample type:Supernatant	Strain:SrrAB mutant | Sample type:Supernatant	Strain:SrrAB mutant | Sample type:Whole Cells	Strain:SrrAB mutant | Sample type:Whole Cells	Strain:SrrAB mutant | Sample type:Whole Cells	Strain:Wildtype | Sample type:Supernatant	Strain:Wildtype | Sample type:Supernatant	Strain:Wildtype | Sample type:Supernatant	Strain:Wildtype | Sample type:Whole Cells	Strain:Wildtype | Sample type:Whole Cells	Strain:Wildtype | Sample type:Whole Cells
_3_HBA	5.5241	5.6545	5.6357	5.5829	5.9958	4.7598				6.0024	6.1376					5.5523	5.7402					6.1355	6.1201	5.8569				6.7497	5.6599					5.9314	5.8641	5.5581			
a-KG	4.3326	4.5183	4.8542	22.4101	21.0878	18.4497	0.6103	0.6640	0.5916	6.6459	6.6344	1.5644	0.3419	0.3433	0.2656	36.3251	30.6853	15.7192	0.7527	0.7260	0.6502	5.8091	6.3691	5.6087			0.6493	15.0305	16.7140	1.9567	0.5869	0.7709	0.4113	36.1895	41.2621	23.7874	0.6463	0.5007	0.8962
Citrate	503.3350	610.4093	582.3675	254.8425	265.3175	242.5074	1.1864	0.9698	1.1605	302.6374	432.2450	213.2594	1.3186	1.0118	0.6780	492.2766	371.2404	342.8138	3.0173	4.7297	1.7365	532.0421	575.3586	523.2244		1.2296	2.9854	370.9587	253.4779	155.0940	2.4567	0.8020	1.4900	510.2192	445.6548	308.5298	1.2306	1.3247	1.7442
Fumarate	3.1885	3.0605	3.1578	5.1266	7.8427	4.9588	0.1340	0.1004	0.0960	5.9718	5.6358	1.8059	0.8670	0.5514	0.4039	13.4503	14.8414	5.7039	0.7643	0.7210	0.3904	6.6230	7.6264	5.7953				53.2835	42.5081	12.2177	4.5847	4.6695	1.3258	4.7091	16.2311	1.8923	0.1644	0.2360	0.3072
Lactate	331.5912	338.6599	353.9449	27.0604	32.0826	20.3265	38.9028	39.1555	38.6664	24.5194	37.1413	9.8588	21.9418	20.4040	14.0274	36.9520	36.1557	24.6584	36.4509	31.0642	31.6806	3832.6960	4596.3791	3822.9296	35.5823	26.4533	40.7514	23.9504	27.6640	7.0603	16.3109	13.5821	13.2015	28.9167	88.6651	23.3656	41.0931	30.8236	37.5867
Malate	61.7800	60.4838	62.9903	7.2061	9.5897	6.1202	3.4162	2.8848	3.0735	10.7650	10.7290	3.3669	11.4954	7.4147	5.6013	17.3808	19.5231	7.8302	11.3584	10.9392	6.7354	44.4326	48.7054	45.4736		0.4690	0.8060	123.1619	84.4299	38.0474	54.4511	50.2555	21.4669	4.4728	23.4496	2.2522	3.7742	4.2678	7.0519
Pyruvate	56.8262	52.7356	66.7667	1.8814	1.8388	1.6205	1.4894	0.3901	0.9116	1.4316	1.5456	0.8240	2.2786	0.5329	1.4987	2.3762	2.4395	1.6544	2.0356	1.2151	1.1341	5.9319	8.1439	5.6665	1.1386	0.8487	3.0770	1.9345	1.9792	0.8911	1.7595	0.5690	1.4840	1.7622	2.9170	1.8756	1.3587	0.3317	1.7026
Succinate	121.3731	124.3330	117.5775	57.3066	53.3149	67.2460	82.5177	117.6621	83.2311	136.6196	150.9874	86.4595	138.5610	204.2486	80.2095	140.1694	125.1206	88.9833	200.6467	188.9402	204.8148	125.7565	151.7773	142.2901	7.4989	7.2277	11.9451	96.6163	78.6215	51.7096	195.6718	509.5600	164.6309	58.2429	141.1121	38.1909	90.7949	167.9007	214.0739
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
_3_HBA	210.1, 91.153	4.21	UFLORIDA_MS_RI	441		C01089		UFLORIDA_FEATURE
a-KG	462.2, 91.2	6.59	UFLORIDA_MS_RI	51		C00026		UFLORIDA_FEATURE
Citrate	508.25, 385	5.95	UFLORIDA_MS_RI	311		C00158		UFLORIDA_FEATURE
Fumarate	327.1, 91.192	5.59	UFLORIDA_MS_RI	444972		C00122		UFLORIDA_FEATURE
Lactate	196.1, 91.062	3.98	UFLORIDA_MS_RI	107689		C00186		UFLORIDA_FEATURE
Malate	345.1, 91.18	5.28	UFLORIDA_MS_RI	222656		C00149		UFLORIDA_FEATURE
Pyruvate	299.1, 91.186	6.68	UFLORIDA_MS_RI	1060		C00022		UFLORIDA_FEATURE
Succinate	329.1, 206.233	5.44	UFLORIDA_MS_RI	1110		C00042		UFLORIDA_FEATURE
METABOLITES_END
#END