#METABOLOMICS WORKBENCH Lamba_SECIM_study_spreadsheet_20150903.xls DATATRACK_ID:424 STUDY_ID:ST000270 ANALYSIS_ID:AN000432
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                      	POSITIVE
#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	
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	34.7000	41.7000	98.7000	49.7000	101.0000	40.3000	51.1000	153.0000	93.7000	93.6000	28.0000	49.1000	159.0000	36.3000	127.0000	42.4000	64.6000	52.5000	27.8000	22.3000	110.0000	93.1000	127.0000	38.1000	119.0000	127.0000	143.0000
2-AMINOPHENOL	1.6700	0.3460	4.5100	2.9800	3.6000	3.0600	4.9300	6.0300	2.9900	2.7600	3.8500	6.1700	2.4300	1.1200	13.7000	4.6700	2.1900	4.4800	0.4130	0.8120	5.6000	7.6500	7.6800	3.7900	4.7900	3.8500	2.6700
2-QUINOLINECARBOXYLIC ACID		0.0024	0.0035	0.1130	2.9200	0.0051	5.7600	0.0099	11.6000	0.0220	0.0040	0.0055	20.0000	13.7000	3.2900	2.9200	2.8500	0.0206	22.9000	7.7900	0.0176	0.0037	0.0052	5.6000	6.6900	0.0046	0.0292
3_4-DIHYDROXY-L-PHENYLALANINE	0.0070	0.0142	0.5950	0.0178	0.3980	0.0266	0.1220	0.3630	0.1980	0.3470	0.0143	0.0213	1.1000	0.0279	0.3130	0.0432	0.4480	0.6500	0.0037	0.0040	0.6160	0.5210	0.8260	0.0371	0.9270	0.2900	0.9410
3-AMINOISOBUTANOATE	3.9000	12.8000	7.3200	9.1300	18.3000	7.6400	38.1000	6.7900	4.7300	10.6000	42.5000	11.0000	7.4600	7.9400	4.4700	12.1000	3.7700	8.2800	5.0300	5.9200	6.1000	14.5000	6.2600	2.1600	5.5900	5.3400	3.0400
3-METHYL-2-OXINDOLE	12.7000	1.0000	39.6000	6.2800	18.6000	13.3000	34.6000	29.4000	15.6000	22.8000	7.7200	24.9000	2.9600	16.1000	66.7000	12.4000	15.4000	41.3000	4.8300	6.3600	17.9000	24.8000	36.6000	13.9000	15.1000	15.3000	31.2000
3-UREIDOPROPIONATE	12.2000	0.1980	2.0600	0.7380	1.1200	0.2560	1.6700	2.1300	0.6200	0.4590	2.5500	2.0500	1.4100	0.4730	2.2400	1.0500	0.7240	1.9000	1.0100	2.0900	0.7700	3.7700	1.6100	0.5400	0.7950	0.4590	1.3100
4-ACETAMIDOBUTANOATE	0.9810	2.2700	9.3300	5.2800	2.6500	2.6800	8.0400	6.9300	2.5400	1.8400	4.1200	5.6200	1.4100	2.3900	3.6100	2.8900	2.1200	3.8400	1.8100	2.8900	3.3700	3.9500	4.3800	3.0400	3.5700	2.8500	3.3800
4-AMINOBUTANOATE	32.7000	81.7000	19.2000	39.6000	29.6000	79.1000	34.6000	53.8000	17.6000	68.1000	154.0000	71.0000	135.0000	89.0000	31.6000	66.5000	41.5000	52.5000	88.9000	36.5000	36.9000	57.4000	109.0000	80.0000	42.5000	32.8000	50.5000
4-GUANIDINOBUTANOATE	14.8000	26.0000	15.1000	4.9900	11.6000	11.0000	22.2000	8.1500	9.7900	4.1900	4.5400	11.4000	2.3600	4.2200	14.3000	10.8000	3.9200	18.4000	2.3400	2.4700	20.1000	14.3000	12.1000	6.9300	10.6000	10.2000	15.2000
4-HYDROXY-L-PHENYLGLYCINE	0.6470	3.7800	1.4500	1.1000	2.7900	1.6400	2.2600	1.6800	1.4000	2.1400	0.1500	1.0600	1.3800	1.7800	1.8100	1.3400	3.6300	1.5600	0.3600	4.0700	1.3500	1.1000	0.8620	1.1800	3.3700	0.7760	0.8680
4-HYDROXYPROLINE	35.1000	48.6000	22.4000	86.7000	37.9000	47.1000	50.3000	16.2000	29.0000	25.5000	12.8000	117.0000	78.6000	33.3000	25.5000	57.7000	18.3000	24.8000	23.4000	13.7000	36.1000	30.6000	48.9000	45.1000	37.9000	26.2000	41.6000
5_6-DIHYDROURACIL	31.3000	6.9300	22.4000	18.5000	14.1000	5.5000	13.7000	18.2000	9.7100	12.5000	79.8000	22.5000	1470.0000	5.2600	30.0000	9.9600	14.5000	14.7000	7.6600	17.1000	10.7000	17.7000	17.1000	15.5000	13.8000	11.4000	12.4000
5-METHYLCYTOSINE HYDROCLORIDE	1.1800	1.1300	10.1000	1.2500	10.3000	0.5970	0.2560	6.6400	4.3300	3.4400	5.1700	1.6100	4.6000	0.7480	12.7000	0.6060	3.8500	4.8000	0.6050	2.0500	16.9000	4.7900	4.0300	1.1100	5.0600	1.5100	14.8000
5-OXO-L-PROLINE	155.0000	361.0000	104.0000	457.0000	282.0000	330.0000	171.0000	378.0000	115.0000	499.0000	768.0000	497.0000	1040.0000	518.0000	577.0000	454.0000	286.0000	335.0000	898.0000	214.0000	132.0000	195.0000	140.0000	330.0000	122.0000	227.0000	211.0000
6C-SUGAR ALCOHOL	0.5740	8.3300	2.2900	1.7200	8.6200	2.0700	4.8900	0.9060	0.5080	0.4500	0.8040	0.9660	0.0937	0.3740	3.5600	1.1600	0.4480	2.0700	0.7420	4.5600	1.2800	2.0600	2.2800	0.5410	3.3000	0.9690	1.5000
6-DEOXY-HEXOSE	31.7000	36.6000	80.2000	77.5000	135.0000	78.2000	71.9000	101.0000	81.2000	71.9000	62.1000	79.5000	30.8000	82.6000	52.9000	64.2000	67.7000	121.0000	56.4000	71.7000	56.2000	78.4000	95.6000	78.7000	80.7000	80.4000	83.9000
Acetaminophen/Paracetamol	1.1200	0.5790	6.4800	3.8400	109.0000	5.4500	214.0000	1.9800	596.0000	4.1000	1.2000	6.1200	1370.0000	674.0000	132.0000	101.0000	99.4000	3.3200	1590.0000	362.0000	1.3900	1.9600	0.8650	221.0000	254.0000	1.1600	1.4600
ALANINE/SARCOSINE	54.4000	78.7000	53.9000	89.5000	54.9000	104.0000	56.1000	69.0000	73.0000	55.4000	57.0000	74.1000	241.0000	69.2000	81.9000	112.0000	53.2000	63.8000	54.8000	32.2000	76.5000	67.7000	75.7000	96.4000	104.0000	71.6000	96.3000
ALDO/KETO-HEXOSE	500.0000	386.0000	751.0000	304.0000	700.0000	619.0000	817.0000	765.0000	495.0000	588.0000	22.7000	665.0000	77.0000	649.0000	792.0000	393.0000	647.0000	822.0000	233.0000	798.0000	547.0000	756.0000	704.0000	622.0000	738.0000	619.0000	877.0000
ALDOPENTOSE	6.5400	12.2000	23.9000	13.8000	19.9000	2.4500	14.0000	23.9000	15.6000	21.2000	3.8100	7.7600	0.9530	10.9000	28.1000	16.7000	13.5000	30.5000	2.8300	5.9400	13.2000	19.7000	20.5000	2.2500	19.0000	9.1100	31.4000
ALLANTOIN	28.8000	13.8000	24.5000	5.9600	15.4000	24.0000	65.9000	18.4000	7.2000	26.2000	11.1000	18.3000	0.3980	29.2000	7.1700	19.7000	15.6000	15.5000	5.0000	71.6000	10.1000	15.4000	22.0000	45.7000	17.8000	6.1500	17.9000
ASPARTATE	10.5000	7.2500	6.3400	16.7000	5.4000	2.5600	5.6900	7.5700	1.8000	6.1100	2.8400	6.2700	44.8000	8.5300	8.3100	8.9100	2.0700	3.4100	1.5000	1.8900	2.7400	5.9200	6.2600	0.7410	4.0800	5.7800	7.4600
BETAINE	1750.0000	1040.0000	2030.0000	891.0000	1240.0000	1540.0000	1820.0000	1140.0000	958.0000	896.0000	1140.0000	1240.0000	750.0000	922.0000	1360.0000	1920.0000	1060.0000	1620.0000	753.0000	699.0000	1350.0000	1680.0000	1880.0000	2270.0000	1520.0000	1410.0000	1570.0000
CITRATE	3.1100	42.0000	0.9430	10.8000	3.3200	1.6900	0.0779	0.6260	7.0100	2.6300	1.4100	1.5800	0.6600	1.7100	0.6320	3.8600	0.0861	0.4410	0.0678	0.5760	3.5400	5.9500	5.0100	0.8970	1.8800	5.5000	1.0200
CITRULLINE	42.3000	87.7000	87.7000	72.5000	49.9000	103.0000	76.3000	47.5000	39.2000	44.9000	30.6000	56.5000	246.0000	44.8000	41.3000	86.6000	43.6000	24.3000	26.1000	27.1000	139.0000	84.1000	86.7000	71.8000	101.0000	81.8000	85.4000
CREATINE	1250.0000	1550.0000	950.0000	1630.0000	236.0000	644.0000	1780.0000	487.0000	685.0000	762.0000	2430.0000	2270.0000	1010.0000	469.0000	2530.0000	2780.0000	1470.0000	2590.0000	548.0000	246.0000	1460.0000	1340.0000	646.0000	424.0000	1220.0000	1580.0000	1200.0000
CREATININE	238.0000	549.0000	965.0000	425.0000	1490.0000	1130.0000	575.0000	1610.0000	789.0000	1490.0000	657.0000	408.0000	1200.0000	1670.0000	1330.0000	713.0000	888.0000	939.0000	914.0000	1810.0000	762.0000	960.0000	1570.0000	2140.0000	1250.0000	833.0000	2070.0000
D-(+)-GALACTOSAMINE	2.8300	0.2080	0.8520	0.1550	0.7740	0.1460	0.2700	0.9420	0.6660	0.3020	0.0191	0.0749	0.0282	0.1500	0.8740	0.1650	0.2230	1.2300	0.0294	0.3080	1.1700	0.5810	0.5940	0.1070	0.8640	0.3560	0.9710
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.6300	0.8620	11.2000	0.9830	11.8000	0.8850	0.8690	13.7000	6.9400	6.1200	0.3250	0.5400	0.1060	0.8040	12.0000	1.0200	3.3800	13.2000	0.2490	0.9820	10.1000	10.5000	10.9000	0.7030	7.5100	5.4700	16.5000
GLUCOSAMINE/MANNOSAMINE	9.0000	7.8400	11.8000	5.8400	11.7000	8.8800	11.1000	14.9000	9.2000	9.1600	0.7740	9.1100	0.4220	8.5900	13.6000	6.1900	10.3000	11.3000	2.7100	11.4000	9.1800	10.1000	9.3100	7.1700	11.5000	8.0600	12.6000
GLYCINE	1.8300	5.2000	4.4700	2.1900	3.3700	2.3900	8.5500	3.7300	2.6900	7.6100	5.3900	3.9600	34.5000	5.3200	5.9600	3.4600	9.4600	8.9200	1.8200	0.6060	2.3000	4.4000	9.5900	2.5800	2.3800	1.9500	12.3000
GUANINE	0.0877	20.8000	0.5670	0.6450	2.6500	0.4500	0.3260	0.8730	2.4400	0.2380	2.2200	1.7400	3540.0000	0.4150	0.3180	0.6040	0.3050	0.0208	0.8980	2.2200	0.2130	0.1220	0.9480	5.2200	10.1000	0.1170	0.3360
HEXOSE-6-PHOSPHATE	0.2470	5.5400	0.2400	1.0000	0.1350	0.1250	0.2960	0.3100	0.2290	0.0736	0.2050	0.1120	0.0214	0.0325	0.1660	0.1960	0.2080	0.0553	0.0953	0.2070	0.0428	0.1100	0.1010	0.0769	0.0778	0.0531	0.0966
HEXOSE-DISACCHARIDE	2.1100	58.7000	1.6200	6.2500	1.5100	0.3270	1.6900	0.6410	0.2840	0.1840	1.9300	0.9090	0.0156	0.4690	0.8550	0.9340	2.6100	8.8100	0.6610	1.6100	0.9890	0.9370	0.2810	0.1300	2.0400	0.5010	0.2870
HIPPURATE	0.4940	0.0178	3.6400	0.2650	1.2100	2.5900	6.0300	1.2500	0.5370	2.0500	0.4000	2.9800	0.1720	1.2000	3.9000	0.8580	1.5600	1.7000	0.4600	0.1300	0.9130	1.5500	1.5100	2.4300	0.7310	0.7730	0.9020
HISTAMINE	19.4000	2.2900	5.8100	5.2400	6.3100	5.0900	2.8200	3.8500	5.8900	3.7600	2.9200	5.1900	0.2720	4.6500	3.0300	0.9750	2.2600	6.5100	0.3720	2.6300	5.5600	5.4700	4.7800	3.7900	3.3900	5.1800	5.0600
HYPOXANTHINE	532.0000	1270.0000	154.0000	4220.0000	190.0000	111.0000	3270.0000	821.0000	224.0000	1790.0000	125.0000	768.0000	9430.0000	2270.0000	2760.0000	4710.0000	494.0000	373.0000	2130.0000	51.6000	191.0000	238.0000	244.0000	182.0000	456.0000	385.0000	228.0000
ISOCITRIC ACID	0.0079	0.4180	0.0850	0.0205	0.0535	0.0366	0.0405	0.0218	0.0107	0.0178	0.0455	0.0337	17.1000	0.0130	0.1690	0.0179	0.0184	0.0929	0.1210	0.0220	0.0093	0.0322	0.0195	0.0333	0.0375	0.0097	0.0268
Isoleucine	999.0000	1280.0000	1360.0000	1550.0000	1450.0000	2140.0000	2030.0000	1380.0000	1450.0000	1700.0000	1070.0000	1430.0000	5310.0000	2060.0000	1920.0000	2640.0000	1630.0000	1320.0000	1700.0000	1090.0000	1810.0000	1970.0000	2460.0000	2320.0000	2340.0000	1400.0000	2000.0000
L-ARGININE	515.0000	181.0000	165.0000	181.0000	223.0000	129.0000	105.0000	119.0000	250.0000	118.0000	4.4500	99.1000	108.0000	137.0000	102.0000	45.5000	82.9000	200.0000	10.5000	81.6000	194.0000	182.0000	173.0000	107.0000	135.0000	195.0000	182.0000
L-ASPARAGINE	9.9900	8.1800	9.8200	9.8200	9.1700	8.9400	11.5000	9.7300	8.2000	11.4000	5.3700	11.6000	20.5000	10.5000	11.3000	15.7000	6.9800	10.2000	5.9800	3.0600	8.2000	9.5200	9.0400	6.6200	7.0200	9.1500	13.0000
L-CARNITINE	896.0000	1170.0000	1940.0000	1300.0000	1740.0000	2100.0000	2710.0000	1960.0000	2140.0000	2000.0000	1410.0000	2160.0000	3020.0000	1280.0000	2710.0000	1590.0000	1940.0000	3170.0000	962.0000	1290.0000	1980.0000	2160.0000	2700.0000	2230.0000	2160.0000	1480.0000	2200.0000
L-CYSTEIC ACID	0.7320	0.1070	5.1100	1.9100	4.3400	3.0300	4.2700	5.2500	2.8600	4.9600	1.3000	3.8300	0.2370	3.2800	7.3700	1.4400	2.8400	4.4000	1.1300	2.7400	1.5900	1.3100	3.9100	1.8300	0.8300	1.0800	2.3600
LEUCINE	2450.0000	2780.0000	2520.0000	3210.0000	3290.0000	3800.0000	3240.0000	2890.0000	2940.0000	3430.0000	2690.0000	3200.0000	11600.0000	4940.0000	4420.0000	4330.0000	3290.0000	3890.0000	4610.0000	2450.0000	3330.0000	3740.0000	4570.0000	4210.0000	4020.0000	2870.0000	3890.0000
L-GLUTAMINE	740.0000	1280.0000	1360.0000	1420.0000	1500.0000	1440.0000	1320.0000	1490.0000	1370.0000	1310.0000	200.0000	1250.0000	1240.0000	922.0000	1180.0000	1280.0000	1260.0000	1100.0000	440.0000	824.0000	1200.0000	1380.0000	1320.0000	1180.0000	1430.0000	1260.0000	1440.0000
L-HISTIDINE	79.5000	150.0000	205.0000	198.0000	207.0000	262.0000	293.0000	250.0000	158.0000	218.0000	181.0000	331.0000	327.0000	167.0000	346.0000	275.0000	200.0000	269.0000	179.0000	108.0000	192.0000	237.0000	242.0000	249.0000	243.0000	204.0000	260.0000
L-METHIONINE	0.7590	266.0000	0.9820	10.0000	0.5980	0.7220	0.0126	1.1100	10.8000	1.2900	30.8000	2.4700	346.0000	1.9400	5.8000	5.5600	1.3500	0.5320	11.5000	5.8800	2.1700	3.1700	0.6120	0.0727	1.0900	4.2900	0.3300
L-PROLINE	897.0000	1810.0000	1110.0000	2100.0000	883.0000	3360.0000	2770.0000	1070.0000	997.0000	1230.0000	1040.0000	1830.0000	5930.0000	1600.0000	1070.0000	2490.0000	1450.0000	722.0000	1320.0000	345.0000	1100.0000	1120.0000	1410.0000	3370.0000	1650.0000	954.0000	2060.0000
L-SERINE	9.2600	8.3200	29.7000	13.8000	25.8000	9.3800	12.6000	44.8000	19.3000	17.9000	6.9900	12.6000	31.4000	10.3000	46.8000	23.4000	7.1900	37.1000	9.7000	3.8400	54.8000	39.2000	41.3000	7.0100	43.7000	36.3000	54.1000
L-TYROSINE	347.0000	460.0000	606.0000	428.0000	326.0000	823.0000	560.0000	376.0000	444.0000	393.0000	301.0000	664.0000	1500.0000	536.0000	555.0000	619.0000	381.0000	744.0000	369.0000	293.0000	776.0000	635.0000	775.0000	723.0000	808.0000	519.0000	530.0000
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE	1360.0000	1620.0000	1960.0000	1660.0000	2000.0000	3000.0000	2600.0000	1620.0000	1630.0000	1960.0000	1550.0000	2310.0000	3990.0000	2770.0000	2730.0000	2360.0000	1690.0000	2690.0000	2240.0000	1160.0000	2670.0000	2640.0000	3140.0000	2880.0000	2650.0000	1890.0000	2570.0000
LysoPC (16:0)	68.5000	40.0000	70.4000	30.8000	181.0000	123.0000	314.0000	88.6000	91.3000	95.0000	371.0000	64.1000	29.1000	157.0000	57.4000	152.0000	58.6000	66.8000	459.0000	11.7000	45.5000	96.7000	116.0000	207.0000	217.0000	134.0000	983.0000
LysoPC (16:1)	7.5000	10.4000	4.1100	2.2800	16.2000	4.3800	14.1000	3.4100	9.6500	2.8000	6.3600	1.6600	0.7300	3.6400	39.8000	3.2200	2.2800	10.5000	11.9000	0.0357	4.0700	3.6300	5.7200	6.4700	8.1600	4.7800	25.3000
LysoPC (18:0)	17.7000	26.1000	1.7200	5.5400	40.1000	47.2000	128.0000	19.1000	55.6000	23.4000	78.4000	54.0000	4.1600	47.9000	298.0000	62.2000	18.7000	209.0000	118.0000	3.0200	69.4000	34.9000	46.1000	95.0000	118.0000	61.5000	382.0000
LysoPE (18:1)	0.7260	3.0200	1.6600	0.7180	2.1200	1.4300	3.3700	0.8400	3.1100	0.3530	2.5400	0.3160	0.6310	0.8410	6.4000	3.0000	0.4010	3.8100	2.6400	0.0981	2.3700	1.1400	1.6900	1.7800	2.6800	1.4800	5.3200
METHYL BETA-D-GALACTOSIDE	0.0865	0.6710	1.1200	0.6500	1.3900	0.3510	1.3100	1.1300	0.0288	0.2330	1.0500	0.3180	0.1000	1.6600	0.3020	0.2510	0.0477	0.2180	2.5800	0.1710	0.2310	3.0100	0.7980	0.8000	0.2560	0.5370	0.0545
METHYL INDOLE-3-ACETATE	0.0245	4.5000	0.0592	0.0056	1.0700	10.3000	1.1900	10.2000	3.9200	1.8200	0.0042	20.2000	0.8670	1.4400	0.3280	4.7900	0.2820	0.0169	1.6500	0.1570	6.3900	15.1000	14.2000	6.7500	4.2800	6.7400	9.4300
N-ACETYL-DL-SERINE	6.6500	5.7400	43.6000	7.9300	38.8000	4.9200	13.2000	44.3000	22.4000	33.6000	23.0000	7.6900	50.3000	3.9000	81.2000	6.0300	13.8000	32.3000	4.8800	9.6900	84.0000	68.6000	113.0000	5.2700	73.0000	66.5000	82.1000
N-ACETYLGLYCINE	5.2100	7.7100	36.8000	9.9900	20.4000	21.3000	38.2000	35.9000	16.0000	37.1000	34.9000	23.5000	21.9000	27.4000	34.5000	7.2600	29.9000	9.0100	19.4000	13.2000	13.8000	18.6000	21.9000	19.7000	17.8000	15.5000	9.5500
N-ACETYL-HEXOSAMINE	2.3900	0.1830	1.9100	0.7950	3.3800	1.4600	3.1500	4.1400	1.4500	1.1100	1.4700	4.7200	5.3900	3.4800	6.0600	1.1500	3.5700	2.1900	0.9850	8.1300	0.4580	1.8700	1.7900	1.3900	2.7300	2.6200	1.7900
N-ACETYL-L-ALANINE	58.4000	49.8000	99.3000	61.2000	57.1000	49.9000	51.1000	88.0000	53.7000	45.2000	164.0000	76.2000	460.0000	56.3000	104.0000	44.6000	92.2000	37.9000	52.9000	101.0000	28.0000	46.6000	52.9000	53.8000	44.8000	37.6000	46.3000
N-ACETYL-L-ASPARTIC ACID	1.3400	0.8130	2.3900	1.5500	0.8610	0.5120	1.9200	2.3500	1.3400	1.4200	1.4800	2.7500	4.1800	1.0300	3.5100	1.4200	0.4510	2.1000	0.3480	0.1940	1.0800	1.0500	0.7200	0.2450	1.5400	1.3300	1.1700
N-ACETYLPUTRESCINE	2.2200	5.7200	1.5500	5.6200	0.4040	0.8690	0.2550	1.7000	1.9300	0.5970	5.0000	1.7900	1.9400	0.6580	0.5690	1.8700	0.7080	1.0300	1.3900	2.1100	0.8760	1.0500	0.1630	0.7980	1.5400	1.0300	0.6260
N-AMIDINO-L-ASPARTATE	0.0242	1.0900	3.7700	0.0174	3.1900	0.7920	0.4340	5.4500	1.8600	1.6900	0.0410	0.1750	0.5480	0.1110	5.1700	0.9300	0.3910	3.0500	0.0695	0.0621	4.2500	3.6100	3.2600	0.6360	3.1200	3.9000	5.6200
NEPSILON_NEPSILON_NEPSILON-TRIMETHYLLYSINE	31.8000	29.4000	27.4000	17.6000	19.1000	16.8000	10.5000	19.4000	16.3000	10.7000	25.4000	13.2000	43.2000	20.0000	20.5000	28.2000	17.1000	17.2000	17.8000	28.4000	49.0000	14.6000	26.1000	28.6000	15.8000	12.0000	18.9000
N-FORMYLGLYCINE	1.9000	0.3630	7.5000	1.8900	4.2100	3.3100	6.4000	4.4100	2.9500	4.5300	3.7400	4.7000	1.1900	2.9000	6.2100	2.9800	4.3200	4.1000	1.1200	0.6820	2.9000	3.5100	3.2700	3.1300	3.1000	2.8000	5.4600
NICOTINAMIDE	4.5900	19.8000	14.3000	43.9000	9.2400	4.0900	28.7000	59.1000	26.0000	6.6500	157.0000	30.3000	1480.0000	11.7000	22.3000	44.9000	38.7000	13.7000	16.3000	75.5000	8.7200	22.0000	8.3000	5.7400	10.2000	13.5000	6.8000
N-METHYL-D-ASPARTIC ACID	414.0000	297.0000	142.0000	780.0000	82.4000	97.4000	162.0000	132.0000	133.0000	141.0000	328.0000	345.0000	3660.0000	288.0000	226.0000	389.0000	74.5000	146.0000	243.0000	60.3000	117.0000	115.0000	101.0000	62.5000	195.0000	159.0000	109.0000
N(PAI)-METHYL-L-HISTIDINE	50.9000	178.0000	218.0000	117.0000	179.0000	158.0000	79.6000	256.0000	99.1000	198.0000	89.4000	86.6000	234.0000	211.0000	263.0000	419.0000	195.0000	107.0000	190.0000	294.0000	257.0000	156.0000	276.0000	307.0000	201.0000	94.7000	298.0000
O-Acetyl-L-Serine	121.0000	45.7000	5.4900	51.8000	3.6900	55.8000	88.4000	5.8300	9.3700	7.0500	16.3000	59.7000	105.0000	71.6000	12.0000	103.0000	33.9000	3.7600	58.4000	49.1000	5.2200	5.9700	5.2400	82.3000	8.7900	11.5000	4.2400
Pantothenic Acid	1.9000	1.0300	2.6500	4.6700	0.8640	3.1200	3.8800	1.7200	1.5200	0.9560	2.2100	9.1000	30.3000	2.5100	2.5200	3.4700	1.7600	0.9010	1.6500	1.2800	2.4000	2.2400	1.9300	4.6100	1.8300	1.9500	1.7200
PHENETHYLAMINE	5.9000	20.2000	4.6200	3.6000	5.7200	4.3000	8.4100	4.7400	4.9500	5.2100	6.4000	5.2000	4.9700	5.6200	7.3100	3.8500	2.7900	8.1100	3.5000	8.3800	5.0900	6.2300	6.4700	4.1000	6.0100	5.0200	7.2000
Phenylalanine	2160.0000	1740.0000	2340.0000	1690.0000	1440.0000	1750.0000	1890.0000	2040.0000	1620.0000	1800.0000	1470.0000	2310.0000	5970.0000	3480.0000	3900.0000	2940.0000	1990.0000	2300.0000	2360.0000	2560.0000	1720.0000	2120.0000	3130.0000	2050.0000	1790.0000	1550.0000	2280.0000
Phenylalanine-HCOOH	730.0000	584.0000	817.0000	567.0000	488.0000	576.0000	653.0000	671.0000	549.0000	598.0000	488.0000	771.0000	1960.0000	1160.0000	1280.0000	965.0000	676.0000	761.0000	807.0000	880.0000	581.0000	696.0000	1030.0000	672.0000	584.0000	532.0000	731.0000
PHOSPHOCHOLINE	2.3600	2.1500	24.4000	2.0700	20.1000	4.1000	10.8000	40.6000	14.0000	15.3000	4.3300	4.5100	52.1000	1.7900	40.5000	6.2900	8.4000	23.5000	1.8300	3.7900	34.6000	22.5000	26.0000	3.8900	28.2000	21.9000	32.0000
PIPECOLATE/L-PIPECOLIC ACID	175.0000	166.0000	67.6000	42.2000	72.3000	124.0000	341.0000	51.4000	78.2000	66.2000	143.0000	88.6000	257.0000	115.0000	71.6000	146.0000	74.7000	63.2000	133.0000	64.0000	80.7000	101.0000	73.2000	282.0000	62.4000	73.5000	52.6000
(R)-MALATE	0.8890	95.7000	1.2100	5.9200	0.8610	0.6010	0.4040	0.7050	1.9600	1.2000	3.0200	1.4400	10.9000	1.0800	0.4120	1.8600	0.9650	0.1250	0.3820	0.4970	0.9410	1.2800	1.6800	0.3420	0.9360	1.7200	0.3660
SUCCINATE	3.9400	11.5000	1.8800	5.1400	1.8700	1.8700	1.2700	1.3500	2.9600	1.3800	6.5300	2.7600	47.5000	1.3400	2.5500	2.3500	1.0300	1.6800	6.2200	1.6900	1.8900	2.7400	2.4000	1.2400	2.2800	3.0900	1.7600
TAURINE	6.1200	14.0000	3.2500	53.3000	7.0400	11.3000	18.8000	14.2000	14.3000	11.5000	15.6000	25.3000	225.0000	14.3000	20.1000	13.7000	18.9000	12.0000	9.2700	9.6000	27.1000	36.9000	29.3000	15.8000	22.7000	23.7000	23.2000
THREONINE/HOMOSERINE	105.0000	107.0000	209.0000	101.0000	203.0000	147.0000	226.0000	159.0000	118.0000	213.0000	66.0000	179.0000	307.0000	118.0000	208.0000	106.0000	144.0000	185.0000	97.1000	59.4000	149.0000	124.0000	161.0000	152.0000	107.0000	130.0000	197.0000
THYMINE	2.7600	1.6700	0.9970	0.2190	0.7020	0.4130	0.1320	1.8200	0.3470	0.5370	1.2500	0.6110	17.6000	0.3820	1.5800	0.5710	0.6660	1.5300	0.6800	0.5940	0.6680	0.4650	0.5480	0.1390	0.0740	0.4060	0.7840
TRANS-CINNAMATE	1.4900	2.2400	2.4900	2.1800	2.2900	2.1200	3.3100	2.2700	1.5800	2.1800	2.9500	2.7300	1.8900	2.4000	4.4000	2.2700	1.9600	2.9600	2.1400	2.3300	1.7300	2.5700	2.4100	2.1000	2.1900	2.1800	2.9400
Tryptophan	142.0000	303.0000	240.0000	327.0000	261.0000	390.0000	148.0000	203.0000	213.0000	258.0000	149.0000	224.0000	476.0000	281.0000	368.0000	303.0000	308.0000	270.0000	198.0000	111.0000	365.0000	309.0000	388.0000	403.0000	320.0000	275.0000	354.0000
Tryptophan-NH3	118.0000	264.0000	205.0000	282.0000	222.0000	331.0000	125.0000	172.0000	188.0000	218.0000	128.0000	191.0000	415.0000	246.0000	316.0000	258.0000	269.0000	236.0000	170.0000	93.4000	317.0000	265.0000	341.0000	342.0000	274.0000	239.0000	299.0000
TYRAMINE	0.0366	0.0068	0.0235	0.0129	0.0125	0.0778	0.0389	0.1320	0.2250	0.6730	0.1010	0.0607	0.0143	0.4310	0.1210	0.0185	0.0714	0.0776	0.1040	0.0760	0.0753	1.9700	0.0796	0.1660	1.5600	1.3000	0.0924
URACIL	5.3900	4.0800	1.7500	2.1000	1.7800	2.0500	1.6000	2.2400	0.9460	1.4900	4.1600	4.0000	576.0000	1.7500	4.2900	1.4600	0.9680	3.3400	2.2700	1.3000	2.8600	2.7900	2.1300	2.7800	2.4500	1.8600	3.4200
URATE	574.0000	648.0000	600.0000	268.0000	364.0000	524.0000	662.0000	801.0000	291.0000	615.0000	289.0000	527.0000	675.0000	915.0000	293.0000	600.0000	289.0000	176.0000	315.0000	411.0000	295.0000	292.0000	442.0000	733.0000	597.0000	325.0000	378.0000
URIDINE	12.3000	9.5000	3.6500	6.2600	3.4400	3.4400	5.1400	6.1700	4.2200	5.1500	3.7900	11.0000	11.0000	4.1100	8.1200	3.0600	2.2800	10.0000	2.0700	0.5820	6.6700	8.2700	10.9000	8.1700	7.3500	6.0300	5.2600
UROCANATE	12.3000	18.7000	13.6000	14.8000	6.8200	15.3000	28.7000	9.4500	10.6000	16.3000	17.0000	18.2000	14.1000	20.8000	20.3000	30.4000	17.5000	12.1000	7.4400	13.7000	9.1200	20.0000	10.2000	17.8000	22.0000	30.0000	21.3000
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	
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	535		C01234		UFLORIDA_FEATURE	0.75	UFLORIDA_MS_RI	102.0552	
2-AMINOPHENOL	491		C01987		UFLORIDA_FEATURE	1.88	UFLORIDA_MS_RI	110.0605	
2-QUINOLINECARBOXYLIC ACID	7124		C06325		UFLORIDA_FEATURE	7.06	UFLORIDA_MS_RI	174.0533	
3,4-DIHYDROXY-L-PHENYLALANINE	6047		C00355		UFLORIDA_FEATURE	2.33	UFLORIDA_MS_RI	198.076	
3-AMINOISOBUTANOATE	64956		C05145		UFLORIDA_FEATURE	0.99	UFLORIDA_MS_RI	104.0707	
3-METHYL-2-OXINDOLE	150923		C02366		UFLORIDA_FEATURE	8.67	UFLORIDA_MS_RI	148.076	
3-UREIDOPROPIONATE	111		C02642		UFLORIDA_FEATURE	1.18	UFLORIDA_MS_RI	133.0611	
4-ACETAMIDOBUTANOATE	18189		C02946		UFLORIDA_FEATURE	3.49	UFLORIDA_MS_RI	168.0638	
4-AMINOBUTANOATE	119		C00334		UFLORIDA_FEATURE	0.81	UFLORIDA_MS_RI	104.0709	
4-GUANIDINOBUTANOATE	500		C01035		UFLORIDA_FEATURE	1.62	UFLORIDA_MS_RI	146.0924	
4-HYDROXY-L-PHENYLGLYCINE	36143		C12323		UFLORIDA_FEATURE	0.74	UFLORIDA_MS_RI	168.0658	
4-HYDROXYPROLINE	11137200		C04397		UFLORIDA_FEATURE	0.74	UFLORIDA_MS_RI	132.0656	
5,6-DIHYDROURACIL	649		C00429		UFLORIDA_FEATURE	1.36	UFLORIDA_MS_RI	115.0505	
5-METHYLCYTOSINE HYDROCLORIDE	65040		C02376		UFLORIDA_FEATURE	1.12	UFLORIDA_MS_RI	126.0664	
5-OXO-L-PROLINE	7405		C01879		UFLORIDA_FEATURE	1.85	UFLORIDA_MS_RI	130.0504	
6C-SUGAR ALCOHOL					UFLORIDA_FEATURE	0.72	UFLORIDA_MS_RI	205.0687	
6-DEOXY-HEXOSE	840				UFLORIDA_FEATURE	0.83	UFLORIDA_MS_RI	187.0579	
Acetaminophen/Paracetamol	1983		C06804		UFLORIDA_FEATURE	7.12	UFLORIDA_MS_RI	152.07	
ALANINE/SARCOSINE					UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	90.0551	
ALDO/KETO-HEXOSE					UFLORIDA_FEATURE	0.72	UFLORIDA_MS_RI	203.053	
ALDOPENTOSE					UFLORIDA_FEATURE	0.78	UFLORIDA_MS_RI	173.0426	
ALLANTOIN	204		C01551		UFLORIDA_FEATURE	0.81	UFLORIDA_MS_RI	159.0517	
ASPARTATE	5960		C00049		UFLORIDA_FEATURE	0.82	UFLORIDA_MS_RI	134.045	
BETAINE	247		C00719		UFLORIDA_FEATURE	0.81	UFLORIDA_MS_RI	118.0865	
CITRATE	311		C00158		UFLORIDA_FEATURE	1.94	UFLORIDA_MS_RI	215.0165	
CITRULLINE	9750		C00327		UFLORIDA_FEATURE	0.78	UFLORIDA_MS_RI	176.1034	
CREATINE	586		C00300		UFLORIDA_FEATURE	0.9	UFLORIDA_MS_RI	132.0771	
CREATININE	588		C00791		UFLORIDA_FEATURE	0.92	UFLORIDA_MS_RI	114.0666	
D-(+)-GALACTOSAMINE	24154				UFLORIDA_FEATURE	0.72	UFLORIDA_MS_RI	202.0692	
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE					UFLORIDA_FEATURE	0.76	UFLORIDA_MS_RI	219.0479	
GLUCOSAMINE/MANNOSAMINE					UFLORIDA_FEATURE	0.75	UFLORIDA_MS_RI	180.0865	
GLYCINE	750		C00037		UFLORIDA_FEATURE	0.78	UFLORIDA_MS_RI	76.0396	
GUANINE	764		C00242		UFLORIDA_FEATURE	1.55	UFLORIDA_MS_RI	152.0564	
HEXOSE-6-PHOSPHATE	208		C02965		UFLORIDA_FEATURE	0.76	UFLORIDA_MS_RI	261.0373	
HEXOSE-DISACCHARIDE					UFLORIDA_FEATURE	0.8	UFLORIDA_MS_RI	365.1051	
HIPPURATE	464		C01586		UFLORIDA_FEATURE	7.26	UFLORIDA_MS_RI	180.0637	
HISTAMINE	774		C00388		UFLORIDA_FEATURE	0.71	UFLORIDA_MS_RI	112.0873	
HYPOXANTHINE	790		C00262		UFLORIDA_FEATURE	2.06	UFLORIDA_MS_RI	137.0463	
ISOCITRIC ACID	1198		C00311		UFLORIDA_FEATURE	1.11	UFLORIDA_MS_RI	215.0151	
Isoleucine	6306		C00407		UFLORIDA_FEATURE	2.18	UFLORIDA_MS_RI	132.1023	
L-ARGININE	6322		C00062		UFLORIDA_FEATURE	0.71	UFLORIDA_MS_RI	175.119	
L-ASPARAGINE	6267		C00152		UFLORIDA_FEATURE	0.71	UFLORIDA_MS_RI	133.061	
L-CARNITINE	288				UFLORIDA_FEATURE	0.93	UFLORIDA_MS_RI	162.1126	
L-CYSTEIC ACID	72886		C00506		UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	170.0119	
LEUCINE	857		C00123		UFLORIDA_FEATURE	2.47	UFLORIDA_MS_RI	132.1023	
L-GLUTAMINE	5961		C00064		UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	147.0766	
L-HISTIDINE	6274		C00135		UFLORIDA_FEATURE	0.7	UFLORIDA_MS_RI	156.0769	
L-METHIONINE	6137		C00073		UFLORIDA_FEATURE	1.43	UFLORIDA_MS_RI	150.0588	
L-PROLINE	145742		C00148		UFLORIDA_FEATURE	0.85	UFLORIDA_MS_RI	116.0709	
L-SERINE	5951		C00065		UFLORIDA_FEATURE	0.74	UFLORIDA_MS_RI	106.0501	
L-TYROSINE	6057		C00082		UFLORIDA_FEATURE	3.38	UFLORIDA_MS_RI	182.0812	
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE					UFLORIDA_FEATURE	1.11	UFLORIDA_MS_RI	118.0865	
LysoPC (16:0)	460602		C04230		UFLORIDA_FEATURE	13.64	UFLORIDA_MS_RI	496.3419	
LysoPC (16:1)					UFLORIDA_FEATURE	12.87	UFLORIDA_MS_RI	494.3242	
LysoPC (18:0)					UFLORIDA_FEATURE	14.78	UFLORIDA_MS_RI	524.3716	
LysoPE (18:1)	9547071				UFLORIDA_FEATURE	13.68	UFLORIDA_MS_RI	480.3098	
METHYL BETA-D-GALACTOSIDE	94214		C03619		UFLORIDA_FEATURE	1.01	UFLORIDA_MS_RI	217.0689	
METHYL INDOLE-3-ACETATE	74706				UFLORIDA_FEATURE	10.55	UFLORIDA_MS_RI	190.0867	
N-ACETYL-DL-SERINE	352294				UFLORIDA_FEATURE	1.14	UFLORIDA_MS_RI	148.0606	
N-ACETYLGLYCINE	10972				UFLORIDA_FEATURE	1.2	UFLORIDA_MS_RI	140.0314	
N-ACETYL-HEXOSAMINE					UFLORIDA_FEATURE	0.77	UFLORIDA_MS_RI	244.0797	
N-ACETYL-L-ALANINE	88064				UFLORIDA_FEATURE	2.24	UFLORIDA_MS_RI	154.0478	
N-ACETYL-L-ASPARTIC ACID	65065		C01042		UFLORIDA_FEATURE	1.68	UFLORIDA_MS_RI	176.0557	
N-ACETYLPUTRESCINE	122356		C02714		UFLORIDA_FEATURE	1.11	UFLORIDA_MS_RI	131.1181	
N-AMIDINO-L-ASPARTATE	439918		C03139		UFLORIDA_FEATURE	1.03	UFLORIDA_MS_RI	176.067	
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	440120		C03793		UFLORIDA_FEATURE	0.72	UFLORIDA_MS_RI	189.1596	
N-FORMYLGLYCINE	75606				UFLORIDA_FEATURE	0.99	UFLORIDA_MS_RI	104.0344	
NICOTINAMIDE	936		C00153		UFLORIDA_FEATURE	1.63	UFLORIDA_MS_RI	123.0555	
N-METHYL-D-ASPARTIC ACID	22880		C12269		UFLORIDA_FEATURE	0.76	UFLORIDA_MS_RI	148.0607	
N(PAI)-METHYL-L-HISTIDINE	64969		C01152		UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	170.0928	
O-Acetyl-L-Serine	99478		C00979		UFLORIDA_FEATURE	0.77	UFLORIDA_MS_RI	148.0425	
Pantothenic Acid	988		C00864		UFLORIDA_FEATURE	6.62	UFLORIDA_MS_RI	220.1167	
PHENETHYLAMINE	1001		C05332		UFLORIDA_FEATURE	6.8	UFLORIDA_MS_RI	122.0966	
Phenylalanine	6140		C00079		UFLORIDA_FEATURE	6.17	UFLORIDA_MS_RI	166.0862	
Phenylalanine-HCOOH					UFLORIDA_FEATURE	6.18	UFLORIDA_MS_RI	120.0808	
PHOSPHOCHOLINE	1014				UFLORIDA_FEATURE	0.96	UFLORIDA_MS_RI	184.0724	
PIPECOLATE/L-PIPECOLIC ACID	439227		C00408		UFLORIDA_FEATURE	1.29	UFLORIDA_MS_RI	130.0864	
(R)-MALATE	92824		C00497		UFLORIDA_FEATURE	1.1	UFLORIDA_MS_RI	157.0105	
SUCCINATE	1110		C00042		UFLORIDA_FEATURE	2.31	UFLORIDA_MS_RI	141.0162	
TAURINE	1123		C00245		UFLORIDA_FEATURE	0.72	UFLORIDA_MS_RI	126.0221	
THREONINE/HOMOSERINE					UFLORIDA_FEATURE	0.73	UFLORIDA_MS_RI	120.0659	
THYMINE	1135		C00178		UFLORIDA_FEATURE	3.3	UFLORIDA_MS_RI	127.0504	
TRANS-CINNAMATE	444539		C00423		UFLORIDA_FEATURE	9.77	UFLORIDA_MS_RI	149.0597	
Tryptophan	6305		C00078		UFLORIDA_FEATURE	7.63	UFLORIDA_MS_RI	205.0978	
Tryptophan-NH3					UFLORIDA_FEATURE	7.63	UFLORIDA_MS_RI	188.0708	
TYRAMINE	5610		C00483		UFLORIDA_FEATURE	4.45	UFLORIDA_MS_RI	138.0917	
URACIL	1174		C00106		UFLORIDA_FEATURE	1.42	UFLORIDA_MS_RI	113.0348	
URATE	1175		C00366		UFLORIDA_FEATURE	1.87	UFLORIDA_MS_RI	169.0362	
URIDINE	6029		C00299		UFLORIDA_FEATURE	2.87	UFLORIDA_MS_RI	267.0582	
UROCANATE	736715		C00785		UFLORIDA_FEATURE	2	UFLORIDA_MS_RI	139.0504	
METABOLITES_END
#END