#METABOLOMICS WORKBENCH amitch_20150910_9594951_mwtab.txt DATATRACK_ID:374 STUDY_ID:ST000247 ANALYSIS_ID:AN000390 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               	Agilent 6490 QQQ
CH:COLUMN_NAME                   	Waters AccQ Tag (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               	Agilent 6490 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Amino Acids(Instrument:Agilent 6490)
MS:MS_COMMENTS                   	Amino 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
Alanine	2463.7638	3286.4148	2736.5245	1417.6040	1614.5509	1193.5160	357.7025	372.4473	281.9411	2033.1546	1920.6467	932.7497	285.0644	228.6780	164.8902	1567.9078	1746.1116	1043.7182	406.6620	419.8313	318.7232	3344.3139	2959.3458	3126.1734	38.9980	30.3332	19.7452	1701.8550	1923.5935	651.5659	340.7712	333.2609	195.2960	1167.5229	2107.4102	1010.3656	254.3551	293.4137
Arginine	3342.7971	3288.1656	3530.9553	2911.3263	3125.2650	2223.8189	6.7758	10.4875	8.9614	2999.4296	3228.1121	1870.2487	5.1616	4.0622	3.6733	3052.0430	3124.3055	2042.4101	3.3958	5.6489	3.0902	3206.5900	3486.8223	2841.6399				3415.4936	3727.9302	1428.5451	3.1997	2.8327	1.8964	2442.5435	2959.0429	2697.2066	5.4178	3.4281	3.8597
Asparagine	1032.7991	1144.4289	1109.4255	128.4291	138.3934	131.9342	66.9970	102.3264	68.8724	252.2576	260.5373	80.5262	50.0772	39.4808	28.4068	201.4519	214.4783	112.5094	73.1922	64.0134	69.6964	910.3165	1031.3078	959.5410	19.8415	14.8049	17.5839	145.7945	182.1430	34.6975	39.9852	41.3597	32.5261	118.6268	216.6652	99.2361	60.7521	33.7976	52.8134
Aspartic Acid	753.5413	828.0987	764.9636	359.8466	366.7038	345.3846	943.8119	834.2189	902.1151	594.7806	619.5720	210.7126	1368.9699	1174.2499	980.4613	291.7980	312.4426	164.8135	1192.7695	1048.7691	1137.9092	866.3344	794.1441	849.9172	316.7790	227.5039	241.6342	288.8783	364.6577	61.9694	868.6153	860.2483	853.2495	332.5296	536.6208	280.9612	879.6850	730.0614	995.0347
Citrulline	24.4530	24.8339	25.8887	50.8676	50.7971	45.5868	45.4305	67.2981	61.5936	35.3400	32.8669	15.4345	114.1762	118.0807	92.9447	42.4387	46.9583	30.2238	42.8956	46.3132	42.9760	35.1829	41.4955	37.6036	232.9992	155.7970	195.2679	48.8260	38.6903	14.1583	41.2078	52.4457	40.6067	41.9471	40.6764	43.9958	34.1823	46.9907	49.4102
Glutamic Acid	2559.1530	2847.0862	2682.6192	775.9633	985.3080	730.2843	3782.1985	4043.0291	4070.8365	1272.8331	1422.4648	398.9519	1838.3997	1578.9939	1280.6637	358.6371	753.6057	233.0481	4149.1457	3920.0802	3880.4525	2459.4707	2984.8058	2689.4028	668.6019	681.4379	659.5755	221.9830	529.4669	28.6712	2343.1944	2385.9810	1754.7668	622.6708	1498.5589	373.3906	3262.5675	3349.1570	4214.0385
Glutamine	9.7738	13.7257	11.0335	7.8991	8.2618	6.4459	349.7658	350.5387	289.5586	4.8542	5.7727		84.9323	44.1639	55.4872	11.7902	8.9419	6.6224	340.8196	257.7907	336.0141	12.6896	14.1000	13.8742	77.2436	88.7633	123.2983	9.8106	8.3757		277.3962	142.9818	217.7086	4.2975	6.5561	4.0176	308.8320	85.3730	109.7606
Glycine	831.2822	851.2931	884.2843	405.5460	697.5763	261.3969	10.1973	14.8345	6.6825	520.6178	558.8281	216.8493	4.1576			651.4140	543.9196	304.5277	3.9266	4.6248		736.9896	705.1200	601.8516				672.7724	914.8664	138.6190				219.6818	979.8337	28.9776	7.2656	13.0573	
Histidine	587.5318	677.4036	564.5794	702.9143	689.5907	399.8971	0.9719	0.8764	0.7885	650.6648	654.7568	196.1624	1.8829	0.9506	0.9917	739.6511	705.7196	381.0269	0.7552	0.8405	0.5937	668.2405	702.0233	648.2496				685.2732	677.2144	168.9848				586.5695	696.1890	588.4887	0.4021	0.4297	0.3344
Isoleucine	1993.1820	2035.2942	1942.8981	2059.7197	2076.8101	1725.2441	29.7598	34.7806	30.4950	1819.5389	1914.6536	1016.7467	18.5643	16.6484	13.1372	2231.9530	2074.1923	1455.4598	41.3193	42.4967	37.1333	1922.0892	2109.7246	1894.5284	23.0038	19.7608	18.6908	2176.5757	2190.0017	916.0192	50.3489	48.1047	52.1242	1876.4737	1904.0895	1686.5528	30.2916	22.6161	29.6048
Leucine	5702.6094	7875.7578	5801.3296	5476.7184	6480.6122	5738.2400	121.0952	133.3749	116.2149	7625.0568	6049.0027	3934.7040	69.2759	59.2779	47.0337	5814.7953	7357.0462	4400.3188	153.1326	150.8624	132.1634	6121.7764	6585.9452	6572.4815	96.5079	75.3315	76.4749	5389.4055	6032.6852	3155.6518	188.8982	161.1924	167.4381	5510.0839	5902.8298	5327.5921	96.5242	88.6658	99.1292
Lysine	5975.0061	8990.8573	5903.5455	6325.0080	7808.0547	4787.6312	237.3870	316.4746	260.2052	8300.2509	6264.9461	3006.3046	191.9499	209.8120	167.2862	7354.6552	7956.9538	4614.7372	291.2608	267.7660	230.3213	7595.4906	7329.1886	7877.4654	111.4189	60.3163	59.3321	7181.7428	7603.3170	2180.7762	206.4424	238.7090	204.7912	5393.5577	5606.2453	4566.3352	230.4211	165.4991	357.6824
Methionine	1567.8531	1734.5913	1679.7330	1400.4118	1470.6048	1330.5336	43.0111	47.6712	43.9630	1392.5654	1533.8220	808.1480	39.3674	37.0984	25.5458	1549.7720	1417.2412	1125.6584	44.6668	44.4400	42.5473	1720.5403	1458.0418	1489.8613	29.7622	24.5629	27.4573	1472.5685	1497.3125	329.9742	44.3390	45.1735	35.2090	1307.3223	1504.5622	1378.0551	37.3694	39.5820	36.6077
Ornithine	372.3981	102.9889	297.4522	305.0526	268.2436	229.3276	952.0412	764.2492	959.1079	279.3973	161.1726	90.7711	585.9897	566.2127	396.1225	246.2365	229.0465	194.7519	631.8915	613.6207	709.1045	368.8187	272.0383	235.8216	108.9020	83.1975	96.3090	195.8646	172.0564	61.8443	523.2967	517.5635	492.7267	302.4969	355.9712	308.5089	815.8178	620.0414	785.7363
Phenylalanine	2718.6152	3471.4519	2988.4768	3341.1899	2984.0187	2998.8426	34.9726	45.6643	35.1591	3150.1158	3072.6140	1857.9931	29.8214	31.1998	23.4883	2982.3220	3358.1115	2246.2045	44.5340	35.3494	34.4313	3240.1099	3740.3868	3324.6831	37.6578	27.9858	29.3943	3311.1488	3412.6221	1322.4312	33.4718	34.1820	30.2125	3125.4201	3081.7949	3014.9346	37.0096	28.0310	34.3855
Proline	448.1581	486.1556	478.5489	433.1815	423.8124	292.9741	699.1765	690.0655	710.4298	455.9602	399.2918	148.9075	541.7096	526.2802	363.6226	421.6236	412.2513	269.8776	653.8089	595.2174	598.8570	453.6012	507.1388	471.1335	160.5217	182.4947	120.7969	425.2178	380.6578	121.5980	538.2620	549.5910	415.9239	398.3401	372.3047	350.2108	693.8221	638.2092	1233.9991
Serine	1880.4241	2008.2794	1933.5554	17.0866	15.5401	13.4949	5.7085	4.4363	5.6072	470.0561	560.3977	130.6142	7.1264	5.2808	5.3084	18.7229	13.8714	10.3907	5.0976	3.1806	3.8080	1916.4143	1827.4922	1727.4307				19.8308	16.5376	5.5431	5.7951	5.1977	5.7648	21.1622	143.5030	13.7645	6.4871	3.5444	14.6064
Threonine	1708.5753	2035.6417	1819.9295	2.9609	3.4350	3.4397	2.3845	3.2842	3.0228	528.5697	620.5737	138.4098	1.9836	2.0432	1.3094	3.1193	2.8993	2.3304	1.2774	1.3224	1.1499	1556.6354	1577.9626	1655.7440				2.1244	5.1839	0.6970	0.7912	0.8909	0.8228	3.3422	272.0604	3.8409	2.5719	6.3896	1.8276
Tryptophan	714.5994	759.4310	750.7031	674.5981	762.8145	597.4743	4.0251	4.8466	4.5649	731.6768	790.2564	387.9075	3.6352	4.1290	3.0796	721.2199	747.2257	517.4055	4.5052	4.6288	4.1359	753.8886	765.6747	681.2883	3.2444	2.2751		758.2205	790.5794	194.7225	3.4547	3.1289	3.1801	618.1988	754.5949	603.2842	3.7399	3.0526	6.0774
Tyrosine	777.1198	819.6424	801.1376	761.2076	836.0819	374.1463	27.3459	27.4412	24.9867	751.9704	902.1798	219.6302	21.3873	18.7840	13.9392	787.6329	698.1070	315.4063	28.5204	29.3807	26.1996	789.8495	798.5500	826.5307	8.4704	4.9357	5.8947	742.1112	804.4059	179.1210	27.3736	20.4789	24.7541	653.2097	782.0669	637.1589	25.6736	13.8726	27.3826
Valine	3105.2042	3232.3402	3015.1929	3005.8378	3377.4794	2839.9891	63.4921	73.8165	65.1578	3153.7571	2853.2455	1763.0236	35.2876	32.6572	26.8759	3252.4721	3553.7675	2493.8163	82.8924	70.2496	68.6148	3263.3021	3360.7521	3250.5580	34.0980	30.4765	29.6700	3380.2962	3378.1518	1465.5709	98.5711	83.1766	93.2967	3079.2114	3091.7001	2864.4331	56.2592	47.1061	55.7137
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
Alanine	260.17, 171	4.16	UFLORIDA_MS_RI	5950		C00041		UFLORIDA_FEATURE
Arginine	345.21, 170.9	2.68	UFLORIDA_MS_RI	6322		C00062		UFLORIDA_FEATURE
Asparagine	303.13, 170.9	2.25	UFLORIDA_MS_RI	6267		C00152		UFLORIDA_FEATURE
Aspartic Acid	304.11, 171	2.99	UFLORIDA_MS_RI	5960		C00049		UFLORIDA_FEATURE
Citrulline	346.21, 171	3.33	UFLORIDA_MS_RI	9750		C00327		UFLORIDA_FEATURE
Glutamic Acid	318.11, 171.1	3.35	UFLORIDA_MS_RI	33032				UFLORIDA_FEATURE
Glutamine	317.21, 171	2.65	UFLORIDA_MS_RI	5961		C00064		UFLORIDA_FEATURE
Glycine	246.08, 170.9	2.81	UFLORIDA_MS_RI	750		C00037		UFLORIDA_FEATURE
Histidine	326.21, 110	2.07	UFLORIDA_MS_RI	6274		C00135		UFLORIDA_FEATURE
Isoleucine	302.21, 170.9	8.15	UFLORIDA_MS_RI	6306		C00407		UFLORIDA_FEATURE
Leucine	302.21, 170.9	8.26	UFLORIDA_MS_RI	6106		C00123		UFLORIDA_FEATURE
Lysine	487.21, 170.9	6.66	UFLORIDA_MS_RI	5962		C00047		UFLORIDA_FEATURE
Methionine	320.21, 170.9	6.87	UFLORIDA_MS_RI	6137		C00073		UFLORIDA_FEATURE
Ornithine	473.22, 170.9	5.93	UFLORIDA_MS_RI	6262		C00077		UFLORIDA_FEATURE
Phenylalanine	336.21, 170.9	8.40	UFLORIDA_MS_RI	6140		C00079		UFLORIDA_FEATURE
Proline	286.16, 171	4.84	UFLORIDA_MS_RI	145742		C00148		UFLORIDA_FEATURE
Serine	276.11, 170.9	2.60	UFLORIDA_MS_RI	5951		C00065		UFLORIDA_FEATURE
Threonine	290.11, 170.9	3.74	UFLORIDA_MS_RI	6288		C00188		UFLORIDA_FEATURE
Tryptophan	375.21, 171	8.54	UFLORIDA_MS_RI	6305		C00078		UFLORIDA_FEATURE
Tyrosine	352.21, 170.9	6.66	UFLORIDA_MS_RI	6057		C00082		UFLORIDA_FEATURE
Valine	288.21, 171	7.09	UFLORIDA_MS_RI	6287		C00183		UFLORIDA_FEATURE
METABOLITES_END
#END