#METABOLOMICS WORKBENCH Amygwu_20160809_160650 DATATRACK_ID:698 STUDY_ID:ST000449 ANALYSIS_ID:AN000703 PROJECT_ID:PR000347
VERSION             	1
CREATED_ON             	August 18, 2016, 1:51 pm
#PROJECT
PR:PROJECT_TITLE                 	Molecular Imaging of Growth, Metabolism, and Antibiotic Inhibition in Bacterial
PR:PROJECT_TITLE                 	Colonies by Laser Ablation Electrospray Ionization Mass Spectrometry
PR:PROJECT_SUMMARY               	This study utilized laser ablation electrospray ionization mass spectrometry
PR:PROJECT_SUMMARY               	imaging to study the metabolism and antibiotic inhibition in bacterial colonies.
PR:INSTITUTE                     	The George Washington University
PR:DEPARTMENT                    	Chemistry
PR:LABORATORY                    	Vertes Research Lab
PR:LAST_NAME                     	Li
PR:FIRST_NAME                    	Hang
PR:ADDRESS                       	800 22nd St. NW, Suite 4000, Washington, DC 20052
PR:EMAIL                         	amy_li@gwmail.gwu.edu
PR:PHONE                         	202-994-6344
#STUDY
ST:STUDY_TITLE                   	Molecular Imaging of Growth, Metabolism, and Antibiotic Inhibition in Bacterial
ST:STUDY_TITLE                   	Colonies by Laser Ablation Electrospray Ionization Mass Spectrometry
ST:STUDY_SUMMARY                 	This study investigates the metabolism and antibiotic inhibition in Escherichia
ST:STUDY_SUMMARY                 	coli and Bacillus subtilis colonies.
ST:INSTITUTE                     	George Washington University
ST:DEPARTMENT                    	Chemistry
ST:LABORATORY                    	Vertes Research Lab
ST:LAST_NAME                     	Li
ST:FIRST_NAME                    	Hang
ST:ADDRESS                       	800 22nd St. NW, Suite 4000, Washington, DC 20052
ST:EMAIL                         	amy_li@gwmail.gwu.edu
ST:PHONE                         	202-994-6344
#SUBJECT
SU:SUBJECT_TYPE                  	Microbial (Escherichia coli, bacillus subtilis)
SU:SUBJECT_SPECIES               	Bacillus subtilis
SU:TAXONOMY_ID                   	1423
SU:GENOTYPE_STRAIN               	ATCC12435, ATCC6051
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	EC-1	Treatment:Blank	
SUBJECT_SAMPLE_FACTORS           	-	BS-1	Treatment:Blank	
SUBJECT_SAMPLE_FACTORS           	-	BS-2	Treatment:Streptomycin-penicillin	
SUBJECT_SAMPLE_FACTORS           	-	ECBS-1	Treatment:Streptomycin	
#COLLECTION
CO:COLLECTION_SUMMARY            	All the sample were analyzed using laser ablation electrospray ionization
CO:COLLECTION_SUMMARY            	(LAESI) MS or MSI.
#TREATMENT
TR:TREATMENT_SUMMARY             	In the antibiotic susceptibility testing, the bacterial colonies were treated
TR:TREATMENT_SUMMARY             	with streptomycin or streptomycin-penicillin.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The E. coli and B. subtilis colonies were inoculated and incubated following the
SP:SAMPLEPREP_SUMMARY            	standard protocol. The antibiotic inhibition tests were performed according to
SP:SAMPLEPREP_SUMMARY            	the conventional Kirby-Bauer antibiotic testing.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	No chromatography was used for this study
CH:CHROMATOGRAPHY_TYPE           	None
CH:INSTRUMENT_NAME               	Synapt G2S
CH:COLUMN_NAME                   	None
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Waters Synapt G2 S QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	m/z
MS_METABOLITE_DATA_START
Samples	EC-1	BS-1
Factors	Treatment:Blank	Treatment:Blank
Glutathione	306.075	306.077
ATP	505.982	505.974		
Xanthine	151.025	151.025
AMP	346.054	346.051		
Hypoxanthine	135.028	135.031
D-alanyl-D-alanine	159.079	159.077
γ-L-glutamyl methylamide	159.079	159.077
glycerol monophosphate	171.009	171.006
S-(hydroxymethyl)glutathione	336.093	336.054
xanthylic acid	363.035	363.033
dCDP	386.016	386.015
dGDP	426.018	426.022
ADP	426.018	426.022
GDP	442.017	442.016
retinoyl glucuronide	475.234	475.234
dTDP-D-glucose	563.07	563.07
dTDP-D-galactose	563.07	563.07
UDP-glucose	565.054	565.046
UDP-D-galactose	565.054	565.046
UDP-N-acetylglucosamine	606.074	606.072
UDP-N-Acetyl-D-mannosamine	606.074	606.072
surfactin-C15		1034.68
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
ADP				C00008
AMP				C00020
ATP				C00002
D-alanyl-D-alanine				C00993
dCDP				C00705
dGDP				C00361
dTDP-D-galactose				C02097
dTDP-D-glucose				C00842
GDP				C00035
Glutathione				C00051
glycerol monophosphate				C00093
Hypoxanthine				C00262
retinoyl glucuronide				C11061
S-(hydroxymethyl)glutathione				C14180
surfactin-C15				C12043
UDP-D-galactose				C00052
UDP-glucose				C00029
UDP-N-Acetyl-D-mannosamine				C01170
UDP-N-acetylglucosamine				C00043
Xanthine				C00385
xanthylic acid				C00655
γ-L-glutamyl methylamide				C03153
METABOLITES_END
#END