#METABOLOMICS WORKBENCH Lamba_SECIM_study_spreadsheet_20150903.xls DATATRACK_ID:424 STUDY_ID:ST000270 ANALYSIS_ID:AN000433
VERSION                          	1
CREATED_ON                       	08-09-2023
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics in AML
PR:PROJECT_SUMMARY               	In the current study we will perform global metabolic profiling on serum samples
PR:PROJECT_SUMMARY               	obtained at diagnosis from pediatric AML patients
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Pharmacotherapy and Translational Research
PR:LAST_NAME                     	Lamba
PR:FIRST_NAME                    	Jatinder
PR:EMAIL                         	jlamba@ufl.edu
PR:PHONE                         	3522736425
PR:DOI                           	http://dx.doi.org/10.21228/M8QW24
#STUDY
ST:STUDY_TITLE                   	Metabolomics in AML
ST:STUDY_TYPE                    	Serum samples from Mla patients responsive or not responsive to chemotherapy
ST:STUDY_SUMMARY                 	In the current study we will perform global metabolic profiling on serum samples
ST:STUDY_SUMMARY                 	obtained at diagnosis from pediatric AML patients (n=20) treated under St. Jude
ST:STUDY_SUMMARY                 	AML02 clinical trial to identify potential biomarkers of clinical significance.
ST:STUDY_SUMMARY                 	These patients include 10 responders and 10 non responders. In a subset of
ST:STUDY_SUMMARY                 	patients (n=7), we have matched samples that were obtained at remission allowing
ST:STUDY_SUMMARY                 	us to determine the change in serum metabolome at diagnosis and after remission
ST:STUDY_SUMMARY                 	followed by investigation of the metabolome change analysis with clinical
ST:STUDY_SUMMARY                 	response.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LABORATORY                    	Pharmacotherpy and Translational Research
ST:LAST_NAME                     	Lamba
ST:FIRST_NAME                    	Jatinder
ST:EMAIL                         	jlamba@ufl.edu
ST:PHONE                         	3522736425
ST:SUBMIT_DATE                   	2015-08-27
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENOTYPE_STRAIN               	9606
SU:WEIGHT_OR_WEIGHT_RANGE        	0-21
SU:HUMAN_EXCLUSION_CRITERIA      	Pediatric Patients with AML  (Age<21 years)
SU:ANIMAL_ANIMAL_SUPPLIER        	Aml patients >21 years of age
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-02-2506	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-03-0147	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-03-0684	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-03-2137	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-03-2257	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-04-1048	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-04-1340	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-04-1495	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-04-1584	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-05-0422	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-05-0552	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-05-2457	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-05-2581	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-05-2681	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-05-2702	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-05-2769	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-06-2927	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-07-0918	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-07-1864	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-07-1889	Treatment:Diagnosis -No treatment	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-09-0224	Treatment:Post remission	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-09-2654	Treatment:Post remission	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-10-0259	Treatment:Post remission	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-10-1229	Treatment:Post remission	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-12-0873	Treatment:Post remission	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-12-3284	Treatment:Post remission	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_TB-13-3871	Treatment:Post remission	
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood samples were collected at diagnosis and after patients achieved remission
CO:COLLECTION_SUMMARY            	after chemotherapy
CO:SAMPLE_TYPE                   	Blood collected and serum separated
CO:COLLECTION_LOCATION           	Memphis
CO:STORAGE_CONDITIONS            	-80 C
CO:BLOOD_SERUM_OR_PLASMA         	Blood Serum
#TREATMENT
TR:TREATMENT_SUMMARY             	Most of the samples are at diagnosis without any treatment, 7 samples were
TR:TREATMENT_SUMMARY             	received after pateints had treatment with cytarabine, Daunorubicin, and
TR:TREATMENT_SUMMARY             	etoposide
#SAMPLEPREP
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Metabolomics_LCMSProtocol_plasma.pdf
#CHROMATOGRAPHY
CH:METHODS_FILENAME              	Metabolomics_LCMSProtocol_plasma.pdf
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:FLOW_RATE                     	0.350mL/min-0.600mL/min
CH:INTERNAL_STANDARD             	Appendix A - Internal Standard Prep GLCMS.pdf
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
#ANALYSIS
AN:LABORATORY_NAME               	Garrett Lab
AN:ANALYSIS_TYPE                 	MS
AN:INSTRUMENT_PARAMETERS_FILE    	Metabolomics_LCMSProtocol_plasma.pdf
AN:DETECTOR_TYPE                 	Orbitrap
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	Lamba_TB-02-2506	Lamba_TB-03-0147	Lamba_TB-03-0684	Lamba_TB-03-2137	Lamba_TB-03-2257	Lamba_TB-04-1048	Lamba_TB-04-1340	Lamba_TB-04-1495	Lamba_TB-04-1584	Lamba_TB-05-0422	Lamba_TB-05-0552	Lamba_TB-05-2457	Lamba_TB-05-2581	Lamba_TB-05-2681	Lamba_TB-05-2702	Lamba_TB-05-2769	Lamba_TB-06-2927	Lamba_TB-07-0918	Lamba_TB-07-1864	Lamba_TB-07-1889	Lamba_TB-09-0224	Lamba_TB-09-2654	Lamba_TB-10-0259	Lamba_TB-10-1229	Lamba_TB-12-0873	Lamba_TB-12-3284	Lamba_TB-13-3871
Factors	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Diagnosis -No treatment	Treatment:Post remission	Treatment:Post remission	Treatment:Post remission	Treatment:Post remission	Treatment:Post remission	Treatment:Post remission	Treatment:Post remission	
2^_4^-DIHYDROXYACETOPHENONE	45.1000	0.7890	0.5070	1.5700	0.1110	1.4900	0.4860	3.7700	0.5290	0.6770	0.1170	0.7560	0.7020	1.0400	0.1130	0.6560	2.0300	0.1900	1.4800	1.7400	3.7600	5.3300	8.6200	11.4000	15.3000	6.6300	4.6700
3-(2-HYDROXYPHENYL)PROPANOATE	54.9000	431.0000	41.9000	76.4000	21.4000	34.5000	64.6000	34.8000	19.3000	25.5000	38.5000	13.9000	69.1000	60.1000	46.5000	29.3000	28.6000	30.1000	49.0000	127.0000	25.5000	26.3000	58.9000	43.8000	21.0000	19.8000	25.7000
3-HYDROXYPHENYLACETATE	11.2000	19.6000	16.9000	5.8400	8.7300	38.6000	23.2000	6.9500	8.3200	17.4000	8.4800	17.7000	1.2900	11.3000	9.2100	12.5000	21.3000	22.8000	6.6100	3.4300	16.3000	16.7000	19.3000	22.5000	16.4000	7.4300	11.2000
3-METHYL-2-OXOVALERIC ACID	18.4000	734.0000	15.1000	5.6400	11.4000	11.5000	22.3000	29.0000	6.1400	6.2500	11.2000	16.6000	17.1000	19.3000	24.3000	2.7900	18.3000	18.2000	23.9000	78.4000	5.8000	26.4000	11.6000	9.4700	18.2000	10.1000	10.4000
3-SULFINO-L-ALANINE	160.0000	51.6000	257.0000	728.0000	430.0000	385.0000	900.0000	628.0000	388.0000	411.0000	373.0000	852.0000	1090.0000	267.0000	811.0000	291.0000	810.0000	578.0000	131.0000	99.6000	847.0000	1160.0000	837.0000	531.0000	639.0000	970.0000	666.0000
4-HYDROXYBENZALDEHYDE	11.4000	20.4000	29.7000	26.1000	16.8000	30.0000	13.2000	62.4000	8.5500	35.6000	24.2000	17.9000	45.1000	28.4000	35.7000	15.1000	35.4000	74.8000	37.8000	145.0000	28.8000	18.5000	14.2000	43.1000	45.1000	23.3000	28.1000
4-Hydroxybenzenesulfonic Acid	184.0000	263.0000	306.0000	47.0000	231.0000	366.0000	135.0000	985.0000	346.0000	194.0000	163.0000	49.0000	136.0000	395.0000	52.0000	782.0000	794.0000	249.0000	269.0000	156.0000	555.0000	544.0000	388.0000	164.0000	614.0000	1670.0000	863.0000
4-METHYL-2-OXO-PENTANOIC ACID	9.2300	641.0000	9.0200	6.1400	10.1000	5.1800	11.4000	9.0900	18.6000	8.0700	19.9000	8.5900	17.5000	12.8000	9.4900	6.8000	12.6000	9.4200	6.3400	15.6000	19.8000	13.4000	9.9500	10.6000	10.5000	24.8000	21.1000
5-AMINOLEVULINIC ACID	4.8500	2.9100	29.7000	0.4360	9.3900	10.6000	12.7000	9.5900	3.3300	14.6000	2.4400	2.8700	2.6700	1.2100	15.9000	2.8200	11.7000	16.2000	1.4700	1.8000	29.8000	29.4000	31.6000	10.6000	28.9000	6.0300	37.3000
5-OXO-L-PROLINE	495.0000	2170.0000	407.0000	1750.0000	681.0000	508.0000	626.0000	782.0000	412.0000	1280.0000	3140.0000	1160.0000	4390.0000	1730.0000	1260.0000	1460.0000	845.0000	802.0000	4580.0000	878.0000	542.0000	814.0000	537.0000	571.0000	516.0000	623.0000	769.0000
ALDOPENTOSE	126.0000	338.0000	164.0000	103.0000	149.0000	118.0000	150.0000	132.0000	150.0000	96.5000	116.0000	112.0000	90.0000	70.7000	130.0000	142.0000	168.0000	155.0000	66.7000	138.0000	133.0000	137.0000	149.0000	125.0000	146.0000	103.0000	155.0000
ALLANTOIN	297.0000	145.0000	229.0000	41.5000	126.0000	199.0000	411.0000	148.0000	63.8000	233.0000	108.0000	151.0000	6.1900	285.0000	59.1000	166.0000	173.0000	117.0000	77.7000	800.0000	105.0000	123.0000	167.0000	369.0000	158.0000	52.4000	141.0000
ALPHA-HYDROXYISOBUTYRIC ACID	1090.0000	2360.0000	2400.0000	873.0000	744.0000	1060.0000	850.0000	1150.0000	429.0000	4140.0000	2030.0000	1870.0000	2910.0000	5640.0000	1230.0000	977.0000	894.0000	1490.0000	5030.0000	4170.0000	1270.0000	2010.0000	1710.0000	1130.0000	716.0000	1460.0000	1360.0000
Arachidonic Acid (20:4)	26.9000	58.8000	49.6000	24.1000	69.1000	82.1000	444.0000	79.1000	72.5000	44.5000	33.8000	77.6000	3970.0000	57.3000	222.0000	19.4000	72.5000	501.0000	424.0000	90.8000	52.1000	37.0000	45.7000	67.8000	84.6000	130.0000	237.0000
ASPARTATE	335.0000	214.0000	668.0000	328.0000	465.0000	519.0000	1010.0000	421.0000	242.0000	711.0000	152.0000	822.0000	802.0000	426.0000	541.0000	398.0000	595.0000	576.0000	165.0000	30.3000	335.0000	433.0000	377.0000	537.0000	289.0000	408.0000	483.0000
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	7.4700	190.0000	0.5640	2.2200	8.3000	1.2800	2.1100	1.8400	0.1330	1.1700	7.8900	1.8200	0.3610	1.2300	1.0100	9.5500	2.8100	30.6000	1.3400	1.9100	0.9050	0.9530	0.3870	0.4880	12.0000	0.3410	0.3910
C6H12O6-HEXOSE/KETOSE/INOSITOL	1010.0000	1580.0000	1060.0000	591.0000	1210.0000	891.0000	1270.0000	1100.0000	820.0000	781.0000	122.0000	867.0000	206.0000	828.0000	917.0000	691.0000	1190.0000	1110.0000	256.0000	1260.0000	965.0000	997.0000	1060.0000	979.0000	1250.0000	925.0000	1150.0000
CITRAMALATE	6.9500	397.0000	10.8000	2.5500	4.3200	5.8100	4.8500	4.2600	2.0400	12.3000	4.4300	7.1600	9.2400	15.6000	5.2200	14.8000	3.7300	5.4900	17.2000	13.0000	5.3900	9.4000	8.6000	5.0300	3.5500	5.1600	7.0200
CITRATE	264.0000	2870.0000	96.8000	741.0000	270.0000	110.0000	14.0000	61.9000	502.0000	210.0000	104.0000	119.0000	54.4000	118.0000	49.3000	274.0000	13.7000	40.6000	10.9000	44.5000	346.0000	495.0000	456.0000	68.0000	194.0000	475.0000	111.0000
CITRULLINE	77.0000	137.0000	126.0000	81.5000	71.3000	165.0000	113.0000	61.1000	51.8000	60.3000	43.9000	72.2000	256.0000	84.8000	49.1000	128.0000	76.6000	35.0000	54.6000	51.9000	197.0000	115.0000	120.0000	136.0000	164.0000	120.0000	112.0000
CREATINE	154.0000	277.0000	81.2000	174.0000	20.4000	63.1000	148.0000	39.4000	57.7000	71.8000	279.0000	208.0000	110.0000	54.1000	191.0000	300.0000	157.0000	224.0000	74.0000	28.0000	135.0000	128.0000	59.6000	46.3000	132.0000	155.0000	102.0000
CREATININE	10.0000	25.7000	23.0000	13.7000	32.8000	26.5000	15.5000	33.9000	19.4000	38.9000	24.3000	12.4000	35.8000	48.3000	32.3000	25.7000	36.8000	25.1000	36.5000	62.4000	24.7000	23.9000	32.4000	72.5000	34.5000	21.9000	43.5000
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	61.8000	103.0000	111.0000	54.5000	98.3000	64.0000	91.3000	100.0000	72.0000	67.6000	3.2400	74.1000	11.3000	51.0000	83.7000	70.4000	72.3000	127.0000	24.8000	115.0000	86.1000	93.0000	106.0000	77.8000	106.0000	76.5000	119.0000
DISACCHARIDE (6C/6C)	24.4000	1190.0000	13.6000	50.2000	9.6200	4.4300	5.1200	8.1000	3.6700	5.9100	8.3800	11.3000	0.4140	8.6300	3.9800	9.6000	16.7000	31.2000	9.3900	13.3000	4.3300	7.5800	6.3000	0.8190	12.0000	4.2400	3.9700
Docosahexaenoic Acid (22:6)	4.6200	22.6000	19.9000	24.8000	39.1000	33.2000	397.0000	35.2000	39.2000	16.0000	58.6000	83.3000	452.0000	16.0000	86.2000	8.0800	30.4000	174.0000	125.0000	79.8000	111.0000	45.6000	19.2000	40.9000	25.3000	77.3000	122.0000
D-SACCHARIC ACID	4.5600	32.3000	4.4600	6.6900	1.7000	4.2000	8.3400	1.4000	2.1400	5.1200	3.0600	11.2000	7.0100	0.3420	2.7100	14.5000	1.4100	7.9400	0.8610	2.0900	5.0300	13.7000	6.9000	3.7500	3.7400	3.3000	5.0900
Fumaric Acid	2.1000	208.0000	4.9300	18.6000	4.3900	5.3500	2.8700	2.3200	4.7500	6.1300	13.1000	7.6900	46.1000	6.6000	3.9700	8.7400	0.4330	2.9300	5.2600	2.1400	5.0600	5.1800	7.9300	4.4700	5.4400	8.8500	3.2100
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	120.0000	423.0000	1110.0000	212.0000	1300.0000	133.0000	180.0000	1340.0000	812.0000	613.0000	34.0000	89.3000	144.0000	119.0000	1050.0000	164.0000	408.0000	1410.0000	42.6000	170.0000	1190.0000	1010.0000	1100.0000	115.0000	844.0000	602.0000	1570.0000
GLUCOSE/FRUCTOSE [M+Cl]-	10300.0000	8360.0000	13500.0000	6660.0000	13200.0000	10900.0000	15800.0000	14400.0000	9110.0000	10200.0000	227.0000	10300.0000	3200.0000	10900.0000	12300.0000	8700.0000	11500.0000	16500.0000	4410.0000	13400.0000	12300.0000	12800.0000	13400.0000	12200.0000	13800.0000	10800.0000	15300.0000
Glyceraldehyde	427.0000	691.0000	411.0000	286.0000	458.0000	410.0000	474.0000	458.0000	351.0000	366.0000	58.2000	390.0000	149.0000	362.0000	433.0000	315.0000	569.0000	490.0000	157.0000	459.0000	438.0000	477.0000	404.0000	430.0000	482.0000	395.0000	516.0000
GLYCERALDEHYDE/LACTATE	9450.0000	15200.0000	7770.0000	22300.0000	6110.0000	9310.0000	11700.0000	8270.0000	8490.0000	9740.0000	43700.0000	16200.0000	58900.0000	15000.0000	16900.0000	15000.0000	9630.0000	12100.0000	29800.0000	7780.0000	11200.0000	10300.0000	7440.0000	8400.0000	7940.0000	23000.0000	9610.0000
GLYCERIC ACID	238.0000	414.0000	128.0000	386.0000	231.0000	119.0000	194.0000	643.0000	82.1000	385.0000	396.0000	258.0000	363.0000	309.0000	261.0000	361.0000	124.0000	184.0000	386.0000	131.0000	110.0000	161.0000	139.0000	125.0000	135.0000	119.0000	151.0000
GLYCOCHOLATE	1.1400	1.4900	11.2000	4.5800	1.0600	1.0500	1.4400	22.4000	1.2300	2.8400	1.8100	12.5000	2.6800	0.5910	0.6100	9.4200	1.7900	3.0000	2.4000	24.3000	2.6700	7.1600	1.4500	3.0700	3.0100	5.7200	1.0600
GLYCOLATE	76.9000	181.0000	42.2000	91.4000	60.9000	32.8000	39.3000	30.1000	27.8000	27.7000	37.5000	55.8000	51.9000	28.5000	54.5000	99.2000	34.7000	57.7000	35.7000	83.8000	52.3000	67.5000	53.1000	35.2000	51.4000	79.2000	83.4000
GUANINE		0.3620			0.0967			0.0128	0.0328		1.4200	0.0104	419.0000			0.0098				0.0209			0.0138	0.2740	1.3400		
HOMOVANILLATE	46.8000	119.0000	88.4000	46.4000	36.3000	83.1000	67.3000	56.5000	25.4000	62.6000	96.8000	49.6000	84.5000	79.7000	65.1000	37.1000	48.0000	58.7000	68.3000	144.0000	76.7000	72.6000	101.0000	106.0000	66.0000	63.6000	62.2000
HYPOXANTHINE	330.0000	1660.0000	62.1000	2470.0000	84.2000	49.1000	1290.0000	350.0000	110.0000	827.0000	64.1000	328.0000	6640.0000	1300.0000	1100.0000	2680.0000	289.0000	141.0000	1450.0000	27.1000	97.5000	110.0000	105.0000	83.1000	228.0000	182.0000	90.8000
INOSINE	17.0000	557.0000	12.4000	362.0000	49.3000	12.8000	883.0000	130.0000	11.0000	237.0000	10.0000	89.4000	166.0000	160.0000	112.0000	329.0000	16.4000	5.0400	7.7300	10.4000	13.1000	14.1000	20.8000	295.0000	207.0000	7.9200	26.4000
ISOCITRIC ACID	12.7000	93.9000	9.5300	31.9000	16.6000	4.5900	4.7300	7.6400	24.1000	11.4000	4.8100	8.5400	45.0000	6.0900	3.1200	17.2000	2.0800	3.4900	5.4300	6.4700	18.1000	33.1000	26.1000	1.8500	14.6000	18.3000	6.7000
L-ARGININE	95.4000	28.0000	11.3000	16.9000	18.3000	9.8300	6.5700	7.7100	23.9000	8.1200	0.3570	6.4600	12.7000	10.7000	5.3600	3.5300	7.8500	12.4000	0.2860	5.3400	17.9000	13.2000	11.5000	7.3200	10.7000	14.8000	11.6000
L-CARNITINE	11.7000	10.4000	23.4000	12.4000	20.0000	23.8000	39.9000	21.5000	19.4000	21.0000	19.9000	21.3000	32.7000	16.2000	25.4000	48.7000	22.2000	45.5000	16.1000	22.3000	25.3000	26.4000	36.0000	33.0000	29.8000	16.9000	26.2000
L-CYSTEIC ACID	13.2000	3.8200	50.3000	28.6000	51.9000	35.4000	45.6000	55.8000	34.1000	55.4000	22.1000	37.4000	28.5000	36.8000	67.4000	33.2000	49.3000	42.7000	17.7000	17.8000	44.8000	22.5000	55.9000	31.1000	48.6000	21.4000	30.5000
LEUCINE	20.6000	35.9000	15.7000	23.5000	22.6000	29.1000	17.9000	16.0000	17.0000	24.7000	14.2000	21.5000	247.0000	50.9000	30.9000	40.7000	29.0000	21.3000	61.1000	19.8000	34.2000	29.7000	31.3000	43.0000	34.2000	20.5000	25.4000
L-GLUTAMINE	389.0000	1470.0000	519.0000	733.0000	578.0000	698.0000	480.0000	566.0000	605.0000	514.0000	323.0000	473.0000	1150.0000	445.0000	383.0000	819.0000	639.0000	379.0000	448.0000	305.0000	572.0000	584.0000	607.0000	631.0000	694.0000	549.0000	540.0000
Linoleic Acid (18:2)	12.8000	48.8000	114.0000	65.6000	61.8000	100.0000	451.0000	127.0000	61.6000	93.0000	877.0000	85.9000	466.0000	80.9000	240.0000	27.3000	86.8000	149.0000	634.0000	375.0000	60.3000	52.7000	44.1000	60.1000	74.7000	239.0000	295.0000
L-ISOLEUCINE	20.7000	36.0000	15.8000	23.6000	22.6000	14.7000	11.6000	6.3800	9.2800	9.7700	6.3600	7.4900	87.7000	15.2000	31.1000	40.8000	29.1000	6.0000	61.4000	19.8000	34.3000	12.9000	14.4000	43.2000	34.4000	3.3000	25.5000
L-METHIONINE		34.9000		0.5040	0.0100	0.0101	0.0145		0.1070	0.0134	33.8000	0.0353	17.7000	0.0136	0.0181	0.1260	0.0122	0.0111	0.6160	1.2200		0.0224			0.0119	0.0740	0.0114
L-SERINE	7.1300	14.9000	3.4900	10.3000	6.1500	5.5000	4.0000	2.5900	2.5500	4.7800	9.9900	12.3000	163.0000	5.7800	3.8000	7.6100	4.4400	5.7500	7.5300	1.5900	26.1000	4.0100	17.0000	3.2500	17.8000	9.7000	19.8000
L-TYROSINE	115.0000	173.0000	175.0000	114.0000	95.8000	235.0000	154.0000	91.6000	109.0000	107.0000	84.2000	177.0000	406.0000	161.0000	115.0000	183.0000	108.0000	193.0000	114.0000	94.9000	221.0000	184.0000	190.0000	203.0000	242.0000	157.0000	136.0000
L-VALINE	46.3000	109.0000	55.3000	47.5000	64.1000	121.0000	70.9000	39.5000	47.5000	55.2000	41.9000	62.7000	323.0000	141.0000	81.6000	106.0000	82.6000	71.3000	172.0000	38.7000	159.0000	113.0000	129.0000	160.0000	129.0000	55.9000	68.4000
MALATE	95.3000	7750.0000	86.8000	391.0000	129.0000	52.0000	116.0000	85.0000	149.0000	126.0000	254.0000	182.0000	961.0000	101.0000	78.4000	199.0000	58.1000	68.1000	90.1000	52.6000	130.0000	129.0000	178.0000	39.9000	134.0000	172.0000	99.6000
Mono-(2-Ethylhexyl) Phthalate	152.0000	135.0000	171.0000	121.0000	141.0000	135.0000	172.0000	179.0000	113.0000	152.0000	150.0000	170.0000	109.0000	141.0000	193.0000	136.0000	132.0000	176.0000	197.0000	150.0000	160.0000	162.0000	153.0000	147.0000	150.0000	136.0000	173.0000
Mono-(2-Ethylhexyl) Phthalate Dimer	521.0000	1070.0000	937.0000	284.0000	846.0000	1730.0000	4210.0000	1500.0000	791.0000	1390.0000	1990.0000	1540.0000	2330.0000	912.0000	4100.0000	730.0000	1180.0000	3730.0000	5210.0000	497.0000	1230.0000	630.0000	749.0000	1510.0000	2020.0000	1380.0000	3450.0000
N-ACETYL-D-MANNOSAMINE	12.5000	6.9300	6.2900	7.9300	13.0000	6.7500	8.6200	15.5000	8.8100	4.9100	19.1000	12.8000	103.0000	34.8000	25.8000	8.5600	12.8000	27.4000	35.8000	29.7000	8.2600	8.5000	11.0000	9.8600	9.9100	5.2800	4.8500
N-ACETYLGLYCINE	54.5000	137.0000	192.0000	29.9000	111.0000	62.0000	102.0000	268.0000	64.4000	326.0000	347.0000	66.7000	44.2000	232.0000	363.0000	81.7000	229.0000	100.0000	257.0000	137.0000	109.0000	126.0000	175.0000	80.5000	81.9000	114.0000	241.0000
N-ACETYL-L-ALANINE	79.2000	87.9000	115.0000	67.9000	64.7000	53.0000	53.1000	85.4000	41.4000	45.7000	194.0000	67.8000	495.0000	58.0000	93.3000	49.1000	95.4000	35.2000	69.4000	124.0000	55.6000	61.0000	68.4000	69.2000	68.9000	47.0000	66.7000
N-ACETYL-L-ASPARTIC ACID	19.5000	22.2000	13.1000	19.3000	21.1000	15.9000	57.3000	9.7800	26.2000	8.7200	15.2000	77.8000	93.7000	31.4000	78.3000	13.2000	13.1000	6.4700	10.9000	4.7900	31.0000	13.6000	27.0000	9.3900	15.1000	13.3000	32.4000
NICOTINAMIDE	0.1030	0.4780	2.2600	3.1800	0.1820	0.0474	1.2800	3.8800	1.6100	0.1740	20.9000	2.3600	169.0000	0.5830	1.2200	3.9600	4.9100	0.3390	2.2700	10.5000	0.0766	1.0900	0.0509	0.1030	0.1600	0.2460	0.0731
N-METHYL-D-ASPARTIC ACID	398.0000	781.0000	78.6000	630.0000	52.7000	81.4000	94.4000	71.3000	90.1000	88.5000	352.0000	232.0000	4050.0000	271.0000	118.0000	399.0000	58.3000	83.6000	301.0000	41.7000	82.9000	76.2000	61.3000	56.2000	161.0000	130.0000	60.1000
P-Cresol Sulfate	14.9000	1750.0000	175.0000	150.0000	269.0000	1950.0000	104.0000	3760.0000	296.0000	4920.0000	5.9700	6580.0000	2760.0000	8750.0000	1410.0000	9820.0000	165.0000	317.0000	2490.0000	1540.0000	3130.0000	12500.0000	6140.0000	3200.0000	5280.0000	4470.0000	9710.0000
Proline	6.6600	14.7000	2.1600	7.6100	0.6880	14.4000	9.1700	0.8570	2.3100	2.7400	1.0400	5.3900	99.7000	3.5400	3.7200	10.7000	3.4100	2.5700	6.6800	0.9140	4.4400	4.0100	10.3000	22.9000	6.5200	6.3500	5.6400
QUINATE	1.8000	25.2000	6.3100	0.2640	22.4000	2.6400	6.9300	1.7200	1.4700	1.6700	17.3000	1.5200	0.0783	0.4870	82.5000	18.0000	2.2200	1.2300	2.6800	1.7800	0.2950	2.1200	1.6900	4.6600	38.8000	3.4700	120.0000
SARCOSINE/BETA-ALANINE	82.9000	132.0000	48.3000	81.7000	12.2000	37.5000	75.8000	24.8000	35.3000	41.0000	131.0000	108.0000	74.9000	30.1000	113.0000	162.0000	89.5000	110.0000	40.8000	17.0000	80.6000	71.4000	30.2000	26.2000	74.6000	82.1000	60.1000
SUCCINATE	490.0000	1600.0000	210.0000	581.0000	205.0000	203.0000	136.0000	161.0000	264.0000	168.0000	923.0000	293.0000	6680.0000	176.0000	314.0000	278.0000	152.0000	200.0000	1070.0000	215.0000	236.0000	331.0000	283.0000	186.0000	297.0000	321.0000	215.0000
TARTARIC ACID	3.1200	16.1000	4.9500	2.6800	93.0000	2.9400	3.2100	5.8100	1.6000	4.0200	2.4600	3.2400	12.2000	5.6900	3.4000	2.1700	3.5200	5.0900	1.9700	1.2600	6.1000	4.9300	2.4000	2.4500	2.4100	2.8400	4.4100
TAURINE	145.0000	491.0000	57.5000	970.0000	141.0000	230.0000	208.0000	286.0000	213.0000	166.0000	318.0000	313.0000	7570.0000	324.0000	391.0000	312.0000	467.0000	220.0000	326.0000	226.0000	439.0000	475.0000	350.0000	340.0000	379.0000	461.0000	285.0000
THREONINE/HOMOSERINE	87.1000	122.0000	167.0000	85.7000	156.0000	117.0000	181.0000	117.0000	83.5000	214.0000	171.0000	139.0000	739.0000	108.0000	169.0000	103.0000	169.0000	172.0000	210.0000	30.5000	176.0000	90.7000	162.0000	199.0000	115.0000	112.0000	159.0000
Tryptophan	114.0000	221.0000	211.0000	239.0000	219.0000	325.0000	137.0000	181.0000	166.0000	220.0000	122.0000	207.0000	386.0000	233.0000	308.0000	248.0000	251.0000	249.0000	165.0000	91.9000	311.0000	269.0000	313.0000	340.0000	271.0000	237.0000	308.0000
URACIL	23.0000	31.6000	1.3600	22.0000	39.8000	0.3110	1.4600	10.8000	1.0200	7.2900	15.8000	7.4300	2130.0000	3.8000	14.2000	4.4900	18.9000	5.6200	11.4000	1.9900	4.5300	5.8300	3.4100	7.0800	4.6300	4.0500	2.1500
URATE	4000.0000	6050.0000	3650.0000	1720.0000	2250.0000	2730.0000	3620.0000	4350.0000	1850.0000	3560.0000	1960.0000	2830.0000	4520.0000	4900.0000	1640.0000	3520.0000	2060.0000	1050.0000	2480.0000	2580.0000	2280.0000	1980.0000	2570.0000	3930.0000	3960.0000	2140.0000	2300.0000
URIDINE	294.0000	224.0000	83.4000	122.0000	80.4000	76.3000	121.0000	123.0000	79.9000	110.0000	83.1000	215.0000	210.0000	91.2000	146.0000	68.9000	46.6000	210.0000	51.0000	16.4000	152.0000	185.0000	207.0000	182.0000	165.0000	132.0000	113.0000
XANTHINE	143.0000	239.0000	80.7000	251.0000	403.0000	37.4000	70.4000	49.2000	74.7000	78.8000	401.0000	128.0000	2210.0000	109.0000	144.0000	123.0000	278.0000	64.3000	186.0000	39.7000	76.9000	189.0000	84.5000	53.2000	123.0000	117.0000	80.8000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
2',4'-DIHYDROXYACETOPHENONE	6990		C03663		UFLORIDA_FEATURE	9.44	UFLORIDA_MS_RI	151.0398	
3-(2-HYDROXYPHENYL)PROPANOATE	873		C01198		UFLORIDA_FEATURE	8.73	UFLORIDA_MS_RI	165.0553	
3-HYDROXYPHENYLACETATE	12122		C05593		UFLORIDA_FEATURE	7.46	UFLORIDA_MS_RI	151.0397	
3-METHYL-2-OXOVALERIC ACID	47		C03465		UFLORIDA_FEATURE	6.92	UFLORIDA_MS_RI	129.0553	
3-SULFINO-L-ALANINE	1549098		C00606		UFLORIDA_FEATURE	0.83	UFLORIDA_MS_RI	152.0016	
4-HYDROXYBENZALDEHYDE	126		C00633		UFLORIDA_FEATURE	7.83	UFLORIDA_MS_RI	121.0295	
4-Hydroxybenzenesulfonic Acid	4765		C12849		UFLORIDA_FEATURE	7.04	UFLORIDA_MS_RI	172.9914	
4-METHYL-2-OXO-PENTANOIC ACID	70		C00233		UFLORIDA_FEATURE	7.22	UFLORIDA_MS_RI	129.0553	
5-AMINOLEVULINIC ACID	137		C00430		UFLORIDA_FEATURE	1.16	UFLORIDA_MS_RI	130.0508	
5-OXO-L-PROLINE	7405		C01879		UFLORIDA_FEATURE	1.84	UFLORIDA_MS_RI	128.035	
ALDOPENTOSE					UFLORIDA_FEATURE	0.83	UFLORIDA_MS_RI	149.0451	
ALLANTOIN	204		C01551		UFLORIDA_FEATURE	0.81	UFLORIDA_MS_RI	157.0362	
ALPHA-HYDROXYISOBUTYRIC ACID	11671				UFLORIDA_FEATURE	2.31	UFLORIDA_MS_RI	103.0394	
Arachidonic Acid (20:4)	444899		C00219		UFLORIDA_FEATURE	15.99	UFLORIDA_MS_RI	303.2334	
ASPARTATE	5960		C00049		UFLORIDA_FEATURE	0.93	UFLORIDA_MS_RI	132.0299	
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)					UFLORIDA_FEATURE	0.85	UFLORIDA_MS_RI	341.1089	
C6H12O6-HEXOSE/KETOSE/INOSITOL					UFLORIDA_FEATURE	0.76	UFLORIDA_MS_RI	179.0561	
CITRAMALATE	1081		C00815		UFLORIDA_FEATURE	2.27	UFLORIDA_MS_RI	147.0294	
CITRATE	311		C00158		UFLORIDA_FEATURE	1.93	UFLORIDA_MS_RI	191.0197	
CITRULLINE	9750		C00327		UFLORIDA_FEATURE	0.77	UFLORIDA_MS_RI	174.0884	
CREATINE	586		C00300		UFLORIDA_FEATURE	0.9	UFLORIDA_MS_RI	130.0621	
CREATININE	588		C00791		UFLORIDA_FEATURE	0.93	UFLORIDA_MS_RI	112.0512	
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID					UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	193.0349	
DISACCHARIDE (6C/6C)					UFLORIDA_FEATURE	0.79	UFLORIDA_MS_RI	377.0846	
Docosahexaenoic Acid (22:6)	445580		C06429		UFLORIDA_FEATURE	15.75	UFLORIDA_MS_RI	327.233	
D-SACCHARIC ACID	33037		C00818		UFLORIDA_FEATURE	0.74	UFLORIDA_MS_RI	209.0301	
Fumaric Acid	444972		C00122		UFLORIDA_FEATURE	2.07	UFLORIDA_MS_RI	115.0035	
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE					UFLORIDA_FEATURE	0.75	UFLORIDA_MS_RI	195.0506	
GLUCOSE/FRUCTOSE [M+Cl]-					UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	215.0329	
Glyceraldehyde	751		C02154		UFLORIDA_FEATURE	0.76	UFLORIDA_MS_RI	89.0236	
GLYCERALDEHYDE/LACTATE					UFLORIDA_FEATURE	1.22	UFLORIDA_MS_RI	89.0235	
GLYCERIC ACID	439194		C00258		UFLORIDA_FEATURE	0.84	UFLORIDA_MS_RI	105.0188	
GLYCOCHOLATE	10140		C01921		UFLORIDA_FEATURE	9.91	UFLORIDA_MS_RI	464.3008	
GLYCOLATE	757		C00160		UFLORIDA_FEATURE	0.85	UFLORIDA_MS_RI	75.0079	
GUANINE	764		C00242		UFLORIDA_FEATURE	1.53	UFLORIDA_MS_RI	150.0414	
HOMOVANILLATE	1738		C05582		UFLORIDA_FEATURE	7.48	UFLORIDA_MS_RI	181.0499	
HYPOXANTHINE	790		C00262		UFLORIDA_FEATURE	2.06	UFLORIDA_MS_RI	135.0308	
INOSINE	6021		C00294		UFLORIDA_FEATURE	6.12	UFLORIDA_MS_RI	267.0731	
ISOCITRIC ACID	1198		C00311		UFLORIDA_FEATURE	1.07	UFLORIDA_MS_RI	191.0197	
L-ARGININE	6322		C00062		UFLORIDA_FEATURE	0.71	UFLORIDA_MS_RI	173.1038	
L-CARNITINE	288				UFLORIDA_FEATURE	0.94	UFLORIDA_MS_RI	196.0742	
L-CYSTEIC ACID	72886		C00506		UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	167.9972	
LEUCINE	857		C00123		UFLORIDA_FEATURE	2.47	UFLORIDA_MS_RI	130.0868	
L-GLUTAMINE	5961		C00064		UFLORIDA_FEATURE	0.72	UFLORIDA_MS_RI	145.0616	
Linoleic Acid (18:2)	5280450		C01595		UFLORIDA_FEATURE	16.24	UFLORIDA_MS_RI	279.2318	
L-ISOLEUCINE	6306		C00407		UFLORIDA_FEATURE	2.36	UFLORIDA_MS_RI	130.0868	
L-METHIONINE	6137		C00073		UFLORIDA_FEATURE	1.44	UFLORIDA_MS_RI	148.0434	
L-SERINE	5951		C00065		UFLORIDA_FEATURE	0.71	UFLORIDA_MS_RI	104.0348	
L-TYROSINE	6057		C00082		UFLORIDA_FEATURE	3.38	UFLORIDA_MS_RI	180.066	
L-VALINE	6287		C00183		UFLORIDA_FEATURE	1.12	UFLORIDA_MS_RI	116.0712	
MALATE	92824		C00497		UFLORIDA_FEATURE	1.08	UFLORIDA_MS_RI	133.0138	
Mono-(2-Ethylhexyl) Phthalate	20393		C03343		UFLORIDA_FEATURE	13.55	UFLORIDA_MS_RI	277.1437	
Mono-(2-Ethylhexyl) Phthalate Dimer	20393		C03343		UFLORIDA_FEATURE	13.65	UFLORIDA_MS_RI	540.3303	
N-ACETYL-D-MANNOSAMINE	439281				UFLORIDA_FEATURE	0.77	UFLORIDA_MS_RI	256.0586	
N-ACETYLGLYCINE	10972				UFLORIDA_FEATURE	1.2	UFLORIDA_MS_RI	116.035	
N-ACETYL-L-ALANINE	88064				UFLORIDA_FEATURE	2.24	UFLORIDA_MS_RI	130.0508	
N-ACETYL-L-ASPARTIC ACID	65065		C01042		UFLORIDA_FEATURE	1.59	UFLORIDA_MS_RI	174.0406	
NICOTINAMIDE	936		C00153		UFLORIDA_FEATURE	1.62	UFLORIDA_MS_RI	121.0403	
N-METHYL-D-ASPARTIC ACID	22880		C12269		UFLORIDA_FEATURE	0.76	UFLORIDA_MS_RI	146.0458	
P-Cresol Sulfate	4615423				UFLORIDA_FEATURE	8.48	UFLORIDA_MS_RI	187.0063	
Proline	145742		C00148		UFLORIDA_FEATURE	0.98	UFLORIDA_MS_RI	114.0556	
QUINATE	6508		C00296		UFLORIDA_FEATURE	0.84	UFLORIDA_MS_RI	191.056	
SARCOSINE/BETA-ALANINE					UFLORIDA_FEATURE	0.9	UFLORIDA_MS_RI	88.0398	
SUCCINATE	1110		C00042		UFLORIDA_FEATURE	2.31	UFLORIDA_MS_RI	117.0188	
TARTARIC ACID	444305		C00898		UFLORIDA_FEATURE	0.83	UFLORIDA_MS_RI	149.0089	
TAURINE	1123		C00245		UFLORIDA_FEATURE	0.71	UFLORIDA_MS_RI	124.0069	
THREONINE/HOMOSERINE					UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	118.0509	
Tryptophan	6305		C00078		UFLORIDA_FEATURE	7.63	UFLORIDA_MS_RI	203.0826	
URACIL	1174		C00106		UFLORIDA_FEATURE	1.34	UFLORIDA_MS_RI	111.0196	
URATE	1175		C00366		UFLORIDA_FEATURE	1.87	UFLORIDA_MS_RI	167.0205	
URIDINE	6029		C00299		UFLORIDA_FEATURE	2.86	UFLORIDA_MS_RI	243.0621	
XANTHINE	1188		C00385		UFLORIDA_FEATURE	2.51	UFLORIDA_MS_RI	151.026	
METABOLITES_END
#END