#METABOLOMICS WORKBENCH petern_20160203_9687291_mwtab.txt DATATRACK_ID:499 amitch_20160212_075938 STUDY_ID:ST000351 ANALYSIS_ID:AN000568 PROJECT_ID:PR000280
VERSION             	1
CREATED_ON             	February 18, 2016, 3:29 pm
#PROJECT
PR:PROJECT_TITLE                 	Application of a targeted metabolomic profiling for the delineation of
PR:PROJECT_TITLE                 	mechanisms of autolytic systems in Streptococcus mutans cells under oxidative
PR:PROJECT_TITLE                 	stresses
PR:PROJECT_SUMMARY               	Streptococcus mutans is capable of withstanding a variety of stressors
PR:PROJECT_SUMMARY               	encountered in the oral cavity. The ability to efficiently and rapidly adjust to
PR:PROJECT_SUMMARY               	the changing environment is essential for its pathogenic lifestyle. Oxidative
PR:PROJECT_SUMMARY               	stress is one of the most important environmental variables affecting the
PR:PROJECT_SUMMARY               	pathogenic potential of S. mutans, as high oxygen concentrations disfavor growth
PR:PROJECT_SUMMARY               	of S. mutans and other oral bacteria. In order to fulfill its role as a major
PR:PROJECT_SUMMARY               	constituent of cariogenic oral biofilms and sustain virulence, S. mutans must
PR:PROJECT_SUMMARY               	overcome oxidative stress. Oxidation sensing and response is a complex yet
PR:PROJECT_SUMMARY               	highly-regulated process, particularly because it is cross-regulated with other
PR:PROJECT_SUMMARY               	metabolic pathways, stress responses and virulence physiology. In addition, we
PR:PROJECT_SUMMARY               	previously showed that exposure of S. mutans to oxygen strongly inhibits biofilm
PR:PROJECT_SUMMARY               	formation and alters cell surface biogenesis, possibly through AtlA, a major
PR:PROJECT_SUMMARY               	autolysin of the organism. More recently, we have also shown that S. mutans
PR:PROJECT_SUMMARY               	Cid/Lrg system, potentially mediating cell lysis/death in a programmed fashion,
PR:PROJECT_SUMMARY               	uniquely leads a global readjustment in central metabolism and virulence
PR:PROJECT_SUMMARY               	processes, particularly in coping with oxidative stress. To this end, a targeted
PR:PROJECT_SUMMARY               	metabolomics approach will be employed to understand how these autolytic systems
PR:PROJECT_SUMMARY               	influence the metabolism of S. mutans, ultimately leading to a more complete
PR:PROJECT_SUMMARY               	appreciation of how S. mutans survives and persists in hostile host
PR:PROJECT_SUMMARY               	microenvironment.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	College of Dentistry
PR:LAST_NAME                     	Ahn
PR:FIRST_NAME                    	Sang-Joon
PR:ADDRESS                       	1395 Center Drive, Room D5-29 Gainesville FL 32610
PR:EMAIL                         	sahn@dental.ufl.edu
PR:PHONE                         	352-273-8834
PR:FUNDING_SOURCE                	NIH R03
#STUDY
ST:STUDY_TITLE                   	Determining the metabolic profile of wildtype, lrgAB, and atlA mutant
ST:STUDY_TITLE                   	Steptococcus mutans grown aerobically and anaerobically
ST:STUDY_TYPE                    	Single time point, aerobic vs. anaerobic cultures
ST:STUDY_SUMMARY                 	Whole cells from both aerobic and anaerobic cultures of wild-type,lrgAB and atlA
ST:STUDY_SUMMARY                 	strain will be isolated for analysis of the whole cytosolic metabolome.
ST:STUDY_SUMMARY                 	Supernatants will be also analyzed for their metabolite profile in wild type and
ST:STUDY_SUMMARY                 	lrgAB cultures.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LAST_NAME                     	Ahn
ST:FIRST_NAME                    	Sang-Joon
ST:ADDRESS                       	1395 Center Drive, Room D5-29 Gainesville FL 32610
ST:EMAIL                         	sahn@dental.ufl.edu
ST:PHONE                         	352-273-8834
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	36
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Streptococcus mutans
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	2	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	3	Strain:atlA mutant | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	4	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	5	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	6	Strain:atlA mutant | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	7	Strain:UA159 wild type | Sample type:Supernatant | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	8	Strain:lrgAB mutant | Sample type:Supernatant | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	9	Strain:UA159 wild type | Sample type:Supernatant | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	10	Strain:lrgAB mutant | Sample type:Supernatant | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	11	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	12	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	13	Strain:atlA mutant | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	14	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	15	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	16	Strain:atlA mutant | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	17	Strain:UA159 wild type | Sample type:Supernatant | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	18	Strain:lrgAB mutant | Sample type:Supernatant | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	19	Strain:UA159 wild type | Sample type:Supernatant | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	20	Strain:lrgAB mutant | Sample type:Supernatant | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	21	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	22	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	23	Strain:atlA mutant | Sample type:Whole cells | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	24	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	25	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	26	Strain:atlA mutant | Sample type:Whole cells | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	27	Strain:UA159 wild type | Sample type:Supernatant | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	28	Strain:lrgAB mutant | Sample type:Supernatant | Growth condition:anaerobically	
SUBJECT_SAMPLE_FACTORS           	-	29	Strain:UA159 wild type | Sample type:Supernatant | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	30	Strain:lrgAB mutant | Sample type:Supernatant | Growth condition:aerobically	
SUBJECT_SAMPLE_FACTORS           	-	C1-1	Strain:N/A | Sample type:Media only | Growth condition:N/A	
SUBJECT_SAMPLE_FACTORS           	-	C1-2	Strain:N/A | Sample type:Media only | Growth condition:N/A	
SUBJECT_SAMPLE_FACTORS           	-	C1-3	Strain:N/A | Sample type:Media only | Growth condition:N/A	
#COLLECTION
CO:COLLECTION_SUMMARY            	Bacterial cells were harvested at mid-exponential phase of growth by
CO:COLLECTION_SUMMARY            	centrifugation. The cell pellets were washed with PBS buffer and then flash
CO:COLLECTION_SUMMARY            	frozen in liquid nitrogen. The culture supernatants were filtered and then flash
CO:COLLECTION_SUMMARY            	frozen in liquid nitrogen
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Bacterial cells were grown under aerobic and anaerobic conditions.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	see attached protocols
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Acylcarnitine method
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2.1mm, 1.7um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6490 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	nmol/mg
MS_METABOLITE_DATA_START
Samples	1	11	21	4	14	24	2	12	22	5	15	25	3	13	23	6	16	26
Factors	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:anaerobically	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:anaerobically	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:anaerobically	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:aerobically	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:aerobically	Strain:UA159 wild type | Sample type:Whole cells | Growth condition:aerobically	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:anaerobically	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:anaerobically	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:anaerobically	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:aerobically	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:aerobically	Strain:lrgAB mutant | Sample type:Whole cells | Growth condition:aerobically	Strain:atlA mutant | Sample type:Whole cells | Growth condition:anaerobically	Strain:atlA mutant | Sample type:Whole cells | Growth condition:anaerobically	Strain:atlA mutant | Sample type:Whole cells | Growth condition:anaerobically	Strain:atlA mutant | Sample type:Whole cells | Growth condition:aerobically	Strain:atlA mutant | Sample type:Whole cells | Growth condition:aerobically	Strain:atlA mutant | Sample type:Whole cells | Growth condition:aerobically
C2	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	0.07	BLOQ	BLOQ	0.08	0.06
C3	BLOQ	0.01	0.01	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	0.01	0.01	0.01	0.01	0.01	0.01
C3-DC	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C3-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C4 Butyryl	0.01	0.01	0.02	0.01	0.01	BLOQ	0.01	0.01	0.01	0.01	0.01	0.01	0.02	0.02	0.01	0.01	0.02	0.01
C4 Isobutyryl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C4:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C4-DC Methylmalonyl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C4-DC Succinyl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C4-OH Butyryl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C4-OH Isobutyryl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C5 2-Methylbutyryl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C5 Isovaleryl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C5 Valeryl	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C5:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C5-DC	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C5-OH	0.01	0.01	0.01	0.01	0.01	BLOQ	0.01	0.01	0.01	0.02	0.01	0.01	0.02	0.01	0.01	0.01	0.02	0.01
C6	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C6-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C8	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C8:1-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C8-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C10	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C10-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C12	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C12:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C12-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C14	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C14:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C14:1-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C14:2	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C14:2-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C14-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C16	0	0	0	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	0	BLOQ	BLOQ	BLOQ	BLOQ
C16:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C16:1-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C16:2	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C16:2-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C16-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C18	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C18:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C18:1-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C18:2	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C18:2-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C18-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20:1-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20:2	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20:2-OH	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20:3	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20:4	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C20-OH/C22:6	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C22	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C22:1	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C22:2	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C22:3	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C22:4	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
C22:5	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ	BLOQ
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Moverz Quant	PubChem CID
C10	7.93	421.2, 190.1	28402062
C10-OH	7.13	437.1, 190.1	NIDB
C12	8.53	449.2, 190.1	168381
C12:1	8.22	447.2, 190.1	53481671
C12-OH	7.88	465.1, 190.1	53481640
C14	9.07	477.3, 190.1	6426854
C14:1	8.74	475.3, 190.1	22833575
C14:1-OH	8.08	491.2, 190.1	NIDB
C14:2	8.34	473.3, 190.1	71464539
C14:2-OH	7.99	489.2, 190.1	71464482
C14-OH	8.48	493.2, 190.1	71464541
C16	9.57	505.2, 190.1	11953816
C16:1	9.27	503.2, 190.1	53481653
C16:1-OH	8.72	519.3, 190.1	71464549
C16:2	8.98	501.2, 190.1	71464545
C16:2-OH	9.46	517.3, 190.1	71464484
C16-OH	9.02	521.3, 190.1	53481693
C18	10.02	533.3, 190.1	6426855
C18:1	9.71	531.3, 190.1	46907933
C18:1-OH	9.22	547.3, 190.1	71464558
C18:2	9.42	529.3, 190.1	6450015
C18:2-OH	8.919	545.2, 190.1	71464556
C18-OH	9.453	549.3, 190.1	71464560
C2	3.077	309.2, 190.1	1
C20	10.424	561.3, 190.1	53477833
C20:1	10.13	559.3, 190.1	71464507
C20:1-OH	9.65	575.3, 190.1	NIDB
C20:2	10.13	557.3, 190.1	71464509
C20:2-OH	9.366	573.3, 190.1	NIDB
C20:3	9.6	555.3, 190.1	NIDB
C20:4	9.356	553.3, 190.1	53477832
C20-OH/C22:6	9.967	577.3, 190.1	71464572
C22	10.798	589.3, 190.1	71464577
C22:1	10.494	587.3, 190.1	NIDB
C22:2	10.225	585.3, 190.1	71464511
C22:3	9.994	583.3, 190.1	NIDB
C22:4	9.79	581.3, 190.1	71464592
C22:5	9.548	579.3, 190.1	71464594
C3	3.769	323.2, 190.1	107738
C3-DC	5.079	458.1, 190.1	22833583
C3-OH	2.514	325.2, 190.1	53481613
C4 Butyryl	4.498	337.2, 190.1	439829
C4 Isobutyryl	4.399	337.2, 190.1	168379
C4:1	4.105	335.2, 190.1	NIDB
C4-DC Methylmalonyl	5.357	472.2, 190.1	53481628
C4-DC Succinyl	5.172	472.2, 190.1	71464481
C4-OH Butyryl	3.205	353.2, 190.1	71464477
C4-OH Isobutyryl	3.105	353.2, 190.2	NIDB
C5 2-Methylbutyryl	5.106	351.2, 190.1	6426901
C5 Isovaleryl	5.232	351.2, 190.1	6426852
C5 Valeryl	5.32	351.2, 190.1	6426903
C5:1	4.751	349.2, 190.1	22833596
C5-DC	5.451	486.2, 190.1	53481622
C5-OH	3.717	367.2, 190.1	NIDB
C6	6.124	365.2, 190.1	6426853
C6-OH	3.99	381.1, 190.1	53481624
C8	7.197	393.2, 190.1	11953814
C8:1-OH	5.622	407.1, 190.1	NIDB
C8-OH	6.143	409.1, 190.1	NIDB
METABOLITES_END
#END