#METABOLOMICS WORKBENCH vijay_20160111_193419 STUDY_ID:ST000309 ANALYSIS_ID:AN000489 PROJECT_ID:PR000248
VERSION             	1
CREATED_ON             	January 11, 2016, 7:34 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolome analysis of vancomycin-intermediate Staphylococcus aureus (VISA)
PR:PROJECT_TITLE                 	strains
PR:PROJECT_SUMMARY               	GC/MS analysis of metabolites isolated from VISA mutants of Staphylococcus
PR:PROJECT_SUMMARY               	aureus hVISA strain MM66, compared to its parent strain MM66
PR:INSTITUTE                     	Oklahoma State University, Stillwater, OK
PR:LAST_NAME                     	Gustafson
PR:FIRST_NAME                    	John
PR:ADDRESS                       	246C Noble Research Center Oklahoma State University Stillwater, OK 74078-3035
PR:EMAIL                         	john.gustafson@okstate.edu
PR:PHONE                         	405-744-6189
#STUDY
ST:STUDY_TITLE                   	Metabolome of three Vancomycin-intermediate Staphylococcus aureus (VISA) mutants
ST:STUDY_TITLE                   	compared with the parent strain MM66
ST:STUDY_SUMMARY                 	Vancomycin-intermediate Staphylococcus aureus (VISA) evolve in a strain-specific
ST:STUDY_SUMMARY                 	manner and acquire mutations that lead to alterations in cell wall metabolism
ST:STUDY_SUMMARY                 	that reduce susceptibility to vancomycin. We had earlier isolated several VISA
ST:STUDY_SUMMARY                 	mutant strains of the clinical hVISA strain MM66. This study is aimed at
ST:STUDY_SUMMARY                 	analyzing the metabolome of these mutants in comparison to the parent strain.
ST:INSTITUTE                     	Oklahoma State University, Stillwater, OK
ST:LAST_NAME                     	Gustafson
ST:FIRST_NAME                    	John
ST:ADDRESS                       	246C Noble Research Center Oklahoma State University Stillwater, OK 74078-3035
ST:EMAIL                         	john.gustafson@okstate.edu
ST:PHONE                         	405-744-6189
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Staphylococcus aureus
SU:TAXONOMY_ID                   	1457394
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	MM66-2	MM66-2S1	source:mutant | type:VISA2	
SUBJECT_SAMPLE_FACTORS           	MM66-2	MM66-2S2	source:mutant | type:VISA2	
SUBJECT_SAMPLE_FACTORS           	MM66-2	MM66-2S3	source:mutant | type:VISA2	
SUBJECT_SAMPLE_FACTORS           	MM66-3	MM66-3S1	source:mutant | type:VISA3	
SUBJECT_SAMPLE_FACTORS           	MM66-3	MM66-3S2	source:mutant | type:VISA3	
SUBJECT_SAMPLE_FACTORS           	MM66-3	MM66-3S3	source:mutant | type:VISA3	
SUBJECT_SAMPLE_FACTORS           	MM66-4	MM66-4S1	source:mutant | type:VISA4	
SUBJECT_SAMPLE_FACTORS           	MM66-4	MM66-4S2	source:mutant | type:VISA4	
SUBJECT_SAMPLE_FACTORS           	MM66-4	MM66-4S3	source:mutant | type:VISA4	
SUBJECT_SAMPLE_FACTORS           	MM66	MM66-S1	source:parent | type:hVISA	
SUBJECT_SAMPLE_FACTORS           	MM66	MM66-S2	source:parent | type:hVISA	
SUBJECT_SAMPLE_FACTORS           	MM66	MM66-S3	source:parent | type:hVISA	
#COLLECTION
CO:COLLECTION_SUMMARY            	MM66 VISA selected on 3 mg/l vancomycin
#TREATMENT
TR:TREATMENT_SUMMARY             	MM66 VISA selected on 3 mg/l vancomycin
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The sample extraction was referred to the procedure of Roessner et al. (2000,
SP:SAMPLEPREP_SUMMARY            	2001) with minor changes: About 10 mg (DW) of S. aureus cells were crashed in
SP:SAMPLEPREP_SUMMARY            	the mill (Model, Manufacturer), and then sonicated with the addition of 1.5 ml
SP:SAMPLEPREP_SUMMARY            	of 70% methanol for 10 min at 600C, followed by extraction with 1.5 ml water at
SP:SAMPLEPREP_SUMMARY            	room temperature. Both extracts were combined and dried in vacuum. Prior to
SP:SAMPLEPREP_SUMMARY            	GC/MS analysis, dried polar extracts were derivatized with 80 µl Methoxyamine
SP:SAMPLEPREP_SUMMARY            	hydrochloride (20mg ml-1) for 60 min at 400C and then with 80 µl MSTFA at 650C
SP:SAMPLEPREP_SUMMARY            	for 40 min.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Agilent HP5-MS
CH:FLOW_RATE                     	1.3 ml min-1
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 5973
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	230C
MS:SCANNING_RANGE                	50-800 m/z
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	relative concentration/10mg DW
MS_METABOLITE_DATA_START
Samples	MM66-2S1	MM66-2S2	MM66-2S3	MM66-3S1	MM66-3S2	MM66-3S3	MM66-4S1	MM66-4S2	MM66-4S3	MM66-S1	MM66-S2	MM66-S3
Factors	source:mutant | type:VISA2	source:mutant | type:VISA2	source:mutant | type:VISA2	source:mutant | type:VISA3	source:mutant | type:VISA3	source:mutant | type:VISA3	source:mutant | type:VISA4	source:mutant | type:VISA4	source:mutant | type:VISA4	source:parent | type:hVISA	source:parent | type:hVISA	source:parent | type:hVISA
11-Octadecenoic acid	0.9	1.2	1.4	ND	ND	ND	7.4	5.3	7.1	2.2	1.9	3.1
1-Methyl-beta-D-galactopyranoside	101.3	153.1	86.0	73.3	92.1	52.5	11.3	5.9	15.6	316.1	356.2	243.4
1-Monohexadecanoylglycerol	6.2	5.1	3.4	4.4	3.1	7.8	2.4	1.1	2.3	5.4	2.1	4.0
1-Monooctadecanoylglycerol	10.4	11.0	10.8	10.1	7.3	11.6	9.6	5.0	7.4	6.2	13.4	9.8
2(1H)-Pyrimidinone, 1-b-D-ribofuranosyl-4-hydroxy-5'-P	10.5	6.5	9.3	ND	ND	ND	ND	ND	ND	7.4	5.2	8.8
2,4,6-Tri-tert.-butylbenzenethiol	9.2	7.2	12.3	7.1	6.5	6.9	5.6	3.9	4.7	11.8	13.4	6.8
2,4-hydroxybenzoic acid	ND	ND	ND	3.0	2.3	2.7	9.1	8.1	7.4	12.7	8.4	10.3
2,4-hydroxybutanoic acid	2.2	1.8	2.5	11.5	8.3	8.1	ND	ND	ND	5.8	6.9	6.4
2-Amino-4,6-dihydroxypyrimidine	1.7	2.4	1.2	2.2	2.0	1.8	ND	ND	ND	2.6	3.1	1.8
2-Aminoadipic acid	17.3	16.9	24.6	14.5	13.7	20.1	ND	ND	ND	46.7	50.0	38.3
2-Aminobutyric acid	ND	ND	ND	ND	ND	ND	ND	ND	ND	37.7	33.7	43.3
2-hydroxy-1,3-propanediylphosphate	77.7	86.2	83.1	20.9	19.2	15.8	ND	ND	ND	71.0	60.3	45.5
2-hydroxybutanoic acid	1.9	2.1	1.5	1.6	3.7	1.2	ND	ND	ND	2.9	2.4	6.1
2-hydroxyglutaric acid	30.3	30.3	41.9	32.5	40.3	36.3	1.9	2.3	1.9	84.8	112.7	93.4
2-methyl-2,3-hydroxypropanoic acid	40.3	58.5	31.7	35.2	37.1	33.4	5.4	3.2	4.3	25.3	31.1	24.4
2-methyl-2-hydroxybutanoic acid	2.0	1.2	1.6	ND	ND	ND	ND	ND	ND	1.5	2.3	1.7
2-Methylserine	18.6	25.4	15.2	26.9	20.2	22.7	ND	ND	ND	10.4	11.3	8.8
2-oxy-3-hydroxypropylphosphate	ND	ND	ND	ND	ND	ND	ND	ND	ND	1.1	4.6	1.8
2-PGA	7.7	6.4	9.7	8.2	12.0	7.1	ND	ND	ND	5.9	9.7	5.6
2-Pyrrolidone-5-carboxylic acid	16.4	28.7	17.9	17.8	43.9	21.9	ND	ND	ND	ND	ND	ND
3-Hydroxypyruvic acid	1.0	0.7	0.7	ND	ND	ND	5.9	3.1	7.3	ND	ND	ND
3-PGA	90.3	146.8	110.6	64.3	57.6	52.5	2.1	1.9	1.2	98.8	196.4	164.6
4,5-dimethyl-2,6-hydroxypyrimidine	1.0	1.3	1.2	0.9	1.1	1.1	ND	ND	ND	1.9	1.1	1.0
4,8-hydroxy-2-Quinolinecarboxylic acid	8.6	13.4	14.8	15.4	9.7	10.6	7.8	6.2	12.9	29.6	16.8	13.9
4-hydroxyproline	1.0	1.2	0.9	ND	ND	ND	41.7	29.4	20.1	0.5	0.7	0.5
4-methyl-2-hydroxypentanoic acid	1.4	1.6	1.8	1.2	1.0	0.8	ND	ND	ND	2.3	1.8	2.5
5-Methylthioadenosine	5.4	6.2	7.4	6.9	7.1	6.0	1.3	1.9	2.0	5.2	5.6	4.4
Adenine	310.9	315.4	241.8	169.7	211.2	144.2	65.0	73.9	111.6	455.0	497.4	347.2
Adenosine	1527.9	1105.5	2167.3	1395.9	1212.3	1567.2	526.4	355.2	421.8	1054.8	2155.2	1715.6
a-Glycerophosphorylglycerol	22.9	33.7	39.8	8.6	3.2	3.5	ND	ND	ND	32.9	24.2	27.2
a-Ketoglutaric acid	70.2	68.3	86.7	122.5	88.7	103.1	3.0	2.7	3.4	66.1	77.0	48.0
alanine	2520.9	3244.7	2181.2	2533.3	2672.7	3178.4	174.2	114.0	158.2	1753.9	2171.4	2318.3
Arabinofuranose	54.9	71.9	35.6	43.3	49.1	55.1	ND	ND	ND	49.4	69.5	33.9
Arabitol	20.2	29.8	29.4	1.9	1.7	2.4	1.2	1.0	0.9	29.1	30.9	25.7
Asparagine	94.5	119.7	83.2	190.5	124.7	144.6	2.5	2.9	4.9	120.6	92.7	80.8
Aspartic acid	20141.7	22565.0	24065.5	24314.1	17879.5	19289.0	1492.1	929.5	1042.7	26804.9	27460.7	20995.9
B-alanine	8.9	6.5	5.9	14.1	11.5	13.4	0.7	0.4	0.7	29.1	39.9	37.4
Benzoic acid	10.5	7.7	8.8	7.6	8.2	12.7	7.5	3.2	5.3	8.2	10.2	9.1
b-Lactic acid	25.9	19.6	25.0	46.2	56.3	58.0	72.6	41.5	61.2	83.1	77.9	92.4
Butylamine	3.0	3.2	3.1	27.3	20.6	30.6	49.6	28.4	45.6	4.8	4.8	3.8
Cadaverine	59.0	75.8	31.3	125.6	72.4	89.2	9.2	7.3	8.7	33.8	40.5	27.8
Cholesterol	ND	ND	ND	ND	ND	ND	ND	ND	ND	6.0	8.4	12.1
Citramalic acid	ND	ND	ND	24.7	31.2	45.8	ND	ND	ND	106.3	89.4	63.9
Citric acid	111.8	134.3	169.1	96.9	74.5	6.3	6.5	3.3	4.7	148.9	108.5	99.8
Cystathonine	30.1	32.4	26.1	19.3	20.4	28.8	ND	ND	ND	15.2	21.7	17.9
cysteine	0.2	0.3	0.3	ND	ND	ND	0.9	1.0	1.9	ND	ND	ND
Diethylene glycol	ND	ND	ND	ND	ND	ND	1.3	0.2	0.2	ND	ND	ND
Dihydroorotic acid	10.4	20.1	21.9	18.0	11.2	14.2	ND	ND	ND	18.4	13.1	11.5
Docosanoic acid	1.0	0.8	1.1	0.7	0.9	0.9	1.0	0.8	0.9	2.6	1.6	2.2
docosanol	3.2	3.9	2.4	1.9	2.7	2.1	3.8	2.2	2.4	12.9	11.6	7.8
Dodecanoic acid	2.4	2.4	2.0	1.9	1.2	1.5	2.7	3.3	2.5	ND	ND	ND
dodecanoylglycerol	ND	ND	ND	4.0	2.7	3.5	3.1	2.5	4.7	1.0	0.8	0.8
Eicosanoic acid	42.0	35.9	53.8	41.2	21.7	21.0	25.7	14.7	23.9	101.9	90.5	77.1
eicosanoylglycerol	5.1	4.0	6.8	2.4	2.7	4.3	2.1	1.0	1.2	8.8	6.3	6.3
ethanolamine	123.6	90.9	99.2	79.9	46.3	54.1	225.1	141.8	242.9	117.9	96.9	78.2
Ethyl phosphoric acid	40.2	48.5	29.4	2.6	3.1	3.5	197.3	124.6	282.5	204.3	149.1	110.7
fructose-6-p	20.1	15.7	22.6	43.9	25.6	31.7	2.6	3.2	3.1	150.9	154.8	144.7
Fumaric acid	90.4	109.2	129.1	110.6	74.7	122.3	9.8	4.5	6.0	132.7	157.4	125.1
GABA	ND	ND	ND	20.9	24.2	34.1	12.8	15.7	17.1	ND	ND	ND
Galactitol	ND	ND	ND	ND	ND	ND	ND	ND	ND	0.5	0.3	0.3
galactosamine	59.7	41.5	85.8	78.7	78.9	86.1	ND	ND	ND	ND	ND	ND
Gluconic acid	14.2	21.3	16.1	8.0	3.8	4.6	ND	ND	ND	12.0	18.1	14.6
glucosamine	20.3	14.3	25.7	27.2	19.1	16.4	ND	ND	ND	15.5	24.9	10.5
Glucose	ND	ND	ND	0.7	0.6	0.9	4.2	3.6	2.9	7.8	6.4	6.1
glucose-6-p	76.9	120.3	88.2	97.3	61.2	73.9	1.3	0.7	1.1	318.9	307.9	236.9
glutamic acid	23086.9	30504.4	28043.4	38098.2	26145.3	31148.1	1182.8	890.0	948.3	22863.8	27329.7	23920.0
Glutamine	20.8	19.4	33.1	64.3	53.6	60.1	5.9	4.4	7.2	13.1	11.4	20.9
Glutaric acid	0.9	1.0	1.0	ND	ND	ND	ND	ND	ND	1.7	1.2	1.3
Glyceric acid	10.1	14.4	15.9	15.5	7.9	11.2	0.7	0.4	0.9	18.7	13.0	24.3
Glycerol	1003.7	912.1	1162.1	163.1	99.5	122.1	63.1	57.2	75.8	2455.6	1786.9	2593.2
Glycerol-2-P	81.2	64.4	69.0	40.6	37.0	56.3	14.6	8.2	12.9	210.9	104.5	102.5
Glycerol-3-P	616.6	702.1	644.6	744.2	477.2	556.2	137.7	130.8	163.9	1984.7	1520.2	1676.8
Glycine	19.2	13.9	15.6	24.4	14.7	23.6	2.9	2.0	3.6	28.9	43.0	32.6
Glycolic acid	70.5	69.9	67.2	55.4	41.4	63.1	31.0	17.3	12.7	32.2	55.0	45.8
Guanine	31.3	34.7	23.6	41.4	25.7	35.2	2.3	1.0	1.8	75.7	79.6	60.3
Guanosine	41.4	36.1	56.8	47.6	77.3	54.8	6.7	4.4	5.5	66.2	53.5	46.9
Heptadecanoic acid	165.3	153.7	190.5	237.5	116.1	167.7	58.8	41.4	60.5	608.0	472.5	417.5
Heptadecanoylglycerol	20.5	16.2	30.2	16.9	20.6	20.2	7.6	3.2	5.1	46.2	30.7	30.7
Hexadecanol	ND	ND	ND	ND	ND	ND	2.9	3.5	3.9	ND	ND	ND
Homocysteine	6.9	5.4	6.3	8.2	7.6	7.7	ND	ND	ND	5.3	6.2	8.1
Homoserine	200.5	160.3	291.6	257.9	184.1	179.5	8.9	4.4	6.2	236.9	283.3	287.4
Hydroxylamine	11.6	12.4	15.0	8.0	8.0	6.2	18.8	10.1	14.4	15.0	16.6	15.0
Hydroxyphosphinyloxyacetic acid	11.3	9.9	13.6	20.6	14.5	21.8	1.9	1.8	1.8	11.3	11.9	14.7
Hypoxanthine	0.9	0.9	1.0	1.5	1.3	1.3	0.2	0.3	0.2	ND	ND	ND
Inosine	2.1	3.7	2.9	1.1	0.8	0.9	ND	ND	ND	ND	ND	ND
Inositol	20.1	14.5	18.0	6.3	8.3	8.5	0.5	0.3	0.5	14.7	14.4	11.0
isoleucine	112.9	95.4	145.0	98.9	80.6	97.9	31.3	18.8	22.4	166.4	206.2	148.4
lactic acid	357.4	402.2	338.4	256.6	176.2	178.6	95.0	68.3	120.7	571.2	535.7	506.4
leucine	333.6	495.1	383.5	370.0	292.0	375.2	60.1	34.6	38.4	359.5	476.5	504.7
lysine	17246.6	10019.8	16778.4	12414.9	10067.1	13477.7	584.4	325.3	462.0	16869.3	16749.0	14612.8
malic acid	30.8	27.7	32.9	14.9	8.2	12.3	ND	ND	ND	28.0	32.4	24.7
Malonic acid	10.1	6.7	7.8	4.6	3.5	4.2	0.2	0.2	0.2	7.9	7.6	10.2
Mannitol	2.1	2.6	1.7	1.2	1.4	1.2	1.5	1.5	1.8	30.3	33.7	27.4
Mannitol-p	2.3	3.0	4.8	2.7	3.8	3.5	ND	ND	ND	7.8	12.6	8.7
mannose-6-p	1.8	2.5	2.2	1.1	1.7	1.3	ND	ND	ND	11.2	13.0	16.2
methionine	252.9	248.6	397.8	336.7	205.8	255.9	32.6	27.0	29.1	317.0	353.7	380.9
Methylcytosine	ND	ND	ND	ND	ND	ND	ND	ND	ND	18.7	16.4	12.9
methyl-hexadecanoic acid	52.7	68.5	71.5	85.6	48.9	56.3	25.4	19.6	34.7	352.1	211.8	185.1
methyl-tetradecanoic acid	62.7	51.1	64.0	28.2	39.6	35.6	ND	ND	ND	105.9	128.3	98.8
Monomethylphosphate	2013.4	1887.9	2068.7	3161.9	1609.9	2126.6	117.7	66.9	98.6	4086.6	2759.5	2389.2
N-Acetyl aspartic acid	19.7	12.2	23.9	14.3	11.0	12.0	ND	ND	ND	17.4	13.9	15.6
N-Acetylglucosylamine	96.0	100.5	115.2	ND	ND	ND	ND	ND	ND	69.4	50.5	42.1
N-Acetylglutamic acid	2971.1	2690.7	3024.2	3271.3	2466.7	2775.0	799.7	645.8	581.2	4290.3	3381.9	3491.1
N-Acetyl-Lysine	397.0	259.4	501.9	312.8	184.2	179.7	130.7	147.2	169.9	580.8	475.0	319.7
N-Acetyl-serine	12.3	16.8	18.5	25.6	18.7	20.7	ND	ND	ND	52.4	50.6	39.2
Nicotinamide	91.0	73.8	97.1	81.4	61.4	84.2	10.0	8.0	11.7	111.0	117.4	85.8
Nicotinic acid	5.1	7.4	3.2	12.9	14.9	12.0	0.7	0.8	1.2	6.1	6.3	5.1
Nonadecanoic acid	51.4	45.4	54.2	49.0	38.6	55.4	12.2	16.3	14.0	207.1	133.4	114.2
Nonadecanoylglycerol	14.3	11.6	20.3	14.1	8.9	12.2	4.9	2.1	3.6	32.2	28.5	24.9
Nonanoic acid	2.1	2.3	2.0	1.6	2.5	2.1	3.5	2.7	3.1	2.8	3.1	4.2
octadecanol	1.1	0.9	1.3	0.9	0.7	1.1	1.5	1.6	1.5	2.2	1.7	1.0
ornitine	2523.2	4260.0	2376.3	5236.3	3652.6	3220.9	217.1	157.2	240.8	2106.4	1781.6	1578.1
Orotic acid	3.1	4.2	2.5	5.3	3.7	3.2	ND	ND	ND	5.4	4.1	3.9
Palmitelaidic acid	5.2	6.3	4.7	1.1	0.8	1.1	2.1	1.6	3.1	1.6	2.4	2.0
palmitic acid	216.7	175.2	211.5	221.9	156.7	133.9	215.9	132.2	240.0	244.5	241.2	193.1
Pentadecanoic acid	115.4	178.7	167.9	86.1	61.4	84.1	54.8	38.2	48.6	369.9	427.4	343.4
Pentadecanoylglycerol	10.7	12.5	10.0	5.8	9.2	6.9	17.5	15.4	10.8	31.4	58.0	37.0
phenylalanine	313.8	284.2	339.2	220.7	185.7	160.7	61.1	33.5	42.7	370.8	388.6	304.8
Phosphoric acid	26196.1	21846.5	27143.1	23434.8	16728.3	2237.9	1217.9	1074.8	1497.0	30807.1	30798.5	23908.3
Pipecolic acid	2.2	2.9	3.1	2.6	3.1	2.6	ND	ND	ND	6.3	5.1	6.2
Proline	3176.0	3266.7	2977.2	4726.3	3265.3	2972.7	701.7	603.8	616.2	2281.9	2829.3	2463.2
Propan-1,2-diol	33.3	39.1	38.9	18.9	16.7	29.2	31.2	26.4	27.9	16.5	15.2	23.7
Putrescine	133.2	175.7	153.7	94.9	85.5	61.2	34.0	40.2	56.7	326.2	201.4	239.3
Pyroglutamic acid	2713.2	3135.2	2408.2	1176.4	1545.8	1663.1	241.7	175.2	146.4	3497.3	4388.0	2763.2
pyrophosphate	86.1	66.9	131.3	57.0	41.4	60.6	1.3	1.0	1.5	173.4	104.7	151.7
Pyrrole-2-carboxylic acid	ND	ND	ND	0.8	0.5	1.2	0.9	1.0	1.0	ND	ND	ND
pyruvic acid	74.0	53.7	76.8	31.3	34.1	15.1	36.3	40.2	33.8	157.8	151.3	170.4
Ribitol	30.2	29.6	26.3	16.0	15.5	16.5	1.8	1.8	1.2	56.4	78.3	76.2
ribose	202.3	185.9	184.9	166.1	117.8	130.9	21.7	16.4	23.8	132.3	277.7	182.7
Ribose-5-p	32.3	27.1	38.4	43.3	60.1	51.3	1.9	1.9	3.4	34.5	45.6	33.6
serine	60.6	39.0	72.9	115.6	96.4	110.6	9.8	6.0	10.1	81.5	82.2	98.9
Sorbitol	ND	ND	ND	ND	ND	ND	ND	ND	ND	12.9	14.1	10.4
Sorbitol-6-P	184.4	190.9	249.3	5.5	8.2	6.4	4.1	7.5	4.8	ND	ND	ND
Spermidine	91.3	88.0	81.4	73.7	43.5	62.4	1.3	1.6	3.0	208.7	207.4	163.5
Squalene	9.9	13.3	11.5	18.4	11.6	15.4	18.5	17.1	22.9	21.2	23.1	13.5
stearic acid	224.3	239.3	266.2	263.6	184.4	184.5	293.8	184.2	330.2	497.8	330.6	269.0
Succinic acid	910.5	1089.9	1565.9	1186.6	879.2	985.9	87.2	49.0	63.6	1299.6	1294.4	1055.0
sucrose	ND	ND	ND	ND	ND	ND	0.3	0.3	0.4	3.6	2.4	2.5
Tetradecanoic acid	21.5	19.0	19.9	19.1	12.1	13.9	21.5	11.6	26.7	ND	ND	ND
Threonic acid	7.1	8.6	8.4	7.3	12.6	10.5	0.3	0.2	0.2	6.5	8.9	5.9
Threonine	4.2	5.5	5.4	5.8	3.0	5.6	0.9	0.7	0.7	4.6	7.2	4.3
Thymine	22.3	25.2	19.7	31.8	28.1	25.3	2.9	2.2	3.3	71.2	89.7	41.4
Tryptophan	51.5	42.5	56.0	67.2	63.4	62.6	5.5	9.2	4.2	52.6	65.6	48.8
tyrosine	302.5	276.8	392.8	413.9	285.9	327.7	19.2	16.0	19.9	515.4	504.5	450.1
Uracil	103.7	142.9	94.1	149.9	182.1	163.6	31.9	35.2	51.7	165.4	130.8	165.6
Urea	20.8	18.9	31.9	16.4	10.9	15.4	11.5	16.9	22.3	10.1	23.1	14.4
Uridine	75.7	80.2	83.3	56.5	54.9	44.9	10.3	5.9	8.1	228.7	113.8	188.1
valine	342.7	331.2	332.5	313.5	219.0	241.7	34.2	28.6	27.1	383.6	510.7	443.4
Xylitol	20.1	25.2	28.8	25.3	17.1	16.4	1.2	0.8	1.2	21.7	13.0	16.7
Xylulose	ND	ND	ND	ND	ND	ND	ND	ND	ND	7.0	10.9	8.2
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RefMet name	Formula	Mass
11-Octadecenoic acid	trans-vaccenic acid	C18H34O2	282.255880
1-Methyl-beta-D-galactopyranoside
1-Monohexadecanoylglycerol	MG(16:0)	C19H38O4	330.277010
1-Monooctadecanoylglycerol
2(1H)-Pyrimidinone, 1-b-D-ribofuranosyl-4-hydroxy-5'-P
2,4,6-Tri-tert.-butylbenzenethiol
2,4-hydroxybenzoic acid
2,4-hydroxybutanoic acid
2-Amino-4,6-dihydroxypyrimidine
2-Aminoadipic acid	Aminoadipic acid	C6H11NO4	161.068809
2-Aminobutyric acid	2-aminobutyric acid	C4H9NO2	103.063329
2-hydroxy-1,3-propanediylphosphate
2-hydroxybutanoic acid	Alpha-hydoxy butyric acid	C4H8O3	104.047345
2-hydroxyglutaric acid	2-hydroxyglutaric acid	C5H8O5	148.037175
2-methyl-2,3-hydroxypropanoic acid
2-methyl-2-hydroxybutanoic acid
2-Methylserine	2-methylserine	C4H9NO3	119.058243
2-oxy-3-hydroxypropylphosphate
2-PGA	2-Propylglutaricacid	C8H14O4	174.089210
2-Pyrrolidone-5-carboxylic acid
3-Hydroxypyruvic acid	Hydroxypyruvic acid	C3H4O4	104.010960
3-PGA
4,5-dimethyl-2,6-hydroxypyrimidine
4,8-hydroxy-2-Quinolinecarboxylic acid
4-hydroxyproline	cis-4-hydroxyproline	C5H9NO3	131.058244
4-methyl-2-hydroxypentanoic acid
5-Methylthioadenosine
Adenine	Adenine	C5H5N5	135.054495
Adenosine	Adenosine	C10H13N5O4	267.096755
a-Glycerophosphorylglycerol
a-Ketoglutaric acid
alanine	Alanine	C3H7NO2	89.047679
Arabinofuranose
Arabitol	Arabitol	C5H12O5	152.068475
Asparagine	Asparagine	C4H8N2O3	132.053493
Aspartic acid	Aspartic acid	C4H7NO4	133.037509
B-alanine
Benzoic acid	Benzoic acid	C7H6O2	122.036780
b-Lactic acid
Butylamine
Cadaverine	Cadaverine	C5H14N2	102.115698
Cholesterol	Cholesterol	C27H46O	386.354865
Citramalic acid	Citramalic acid	C5H8O5	148.037175
Citric acid	Citric acid	C6H8O7	192.027005
Cystathonine
cysteine	Cysteine	C3H7NO2S	121.019751
Diethylene glycol	Diethylene glycol	C4H10O3	106.062994
Dihydroorotic acid	Dihydroorotic acid	C5H6N2O4	158.032758
Docosanoic acid	Behenic acid	C22H44O2	340.334130
docosanol
Dodecanoic acid	Lauric acid	C12H24O2	200.177630
dodecanoylglycerol
Eicosanoic acid	Arachidic acid	C20H40O2	312.302830
eicosanoylglycerol
ethanolamine	Ethanolamine	C2H7NO	61.052764
Ethyl phosphoric acid
fructose-6-p	Fructose-6-phosphate	C6H13O9P	260.029723
Fumaric acid	Fumaric acid	C4H4O4	116.010960
GABA	Gamma-Aminobutyric acid	C4H9NO2	103.063329
Galactitol
galactosamine	Galactosamine	C6H13NO5	179.079374
Gluconic acid	Gluconic acid	C6H12O7	196.058305
glucosamine	Glucosamine	C6H13NO5	179.079374
Glucose	Glucose	C6H12O6	180.063390
glucose-6-p
glutamic acid	Glutamic acid	C5H9NO4	147.053159
Glutamine	Glutamine	C5H10N2O3	146.069143
Glutaric acid	Glutaric acid	C5H8O4	132.042260
Glyceric acid	Glyceric acid	C3H6O4	106.026610
Glycerol	Glycerol	C3H8O3	92.047345
Glycerol-2-P
Glycerol-3-P
Glycine	Glycine	C2H5NO2	75.032029
Glycolic acid	Glycolic acid	C2H4O3	76.016045
Guanine	Guanine	C5H5N5O	151.049410
Guanosine	Guanosine	C10H13N5O5	283.091670
Heptadecanoic acid	Margaric acid	C17H34O2	270.255880
Heptadecanoylglycerol
Hexadecanol	Cetyl alcohol	C16H34O	242.260965
Homocysteine	Homocysteine	C4H9NO2S	135.035401
Homoserine	Homoserine	C4H9NO3	119.058244
Hydroxylamine	Hydroxylamine	NOH3	33.021464
Hydroxyphosphinyloxyacetic acid
Hypoxanthine	Hypoxanthine	C5H4N4O	136.038511
Inosine	Inosine	C10H12N4O5	268.080771
Inositol
isoleucine	Isoleucine	C6H13NO2	131.094629
lactic acid	Lactic acid	C3H6O3	90.031695
leucine	Leucine	C6H13NO2	131.094629
lysine	Lysine	C6H14N2O2	146.105528
malic acid	Malic acid	C4H6O5	134.021525
Malonic acid	Malonic acid	C3H4O4	104.010960
Mannitol	Mannitol	C6H14O6	182.079040
Mannitol-p
mannose-6-p
methionine	Methionine	C5H11NO2S	149.051051
Methylcytosine
methyl-hexadecanoic acid
methyl-tetradecanoic acid
Monomethylphosphate	Methanolphosphate	CO4PH5	111.992548
N-Acetyl aspartic acid	N-Acetylaspartic acid	C6H9NO5	175.048074
N-Acetylglucosylamine
N-Acetylglutamic acid	N-acetylglutamic acid	C7H11NO5	189.063724
N-Acetyl-Lysine
N-Acetyl-serine	N-Acetylserine	C5H9NO4	147.053159
Nicotinamide	Niacinamide	C6H6N2O	122.048013
Nicotinic acid	Nicotinic acid	C6H5NO2	123.032029
Nonadecanoic acid	Nonadecylic acid	C19H38O2	298.287180
Nonadecanoylglycerol
Nonanoic acid	Pelargonic acid	C9H18O2	158.130680
octadecanol	Stearyl alcohol	C18H38O	270.292265
ornitine
Orotic acid	Orotic acid	C5H4N2O4	156.017108
Palmitelaidic acid	Palmitelaidic Acid	C16H30O2	254.224580
palmitic acid	Palmitic acid	C16H32O2	256.240230
Pentadecanoic acid	Pentadecylic acid	C15H30O2	242.224580
Pentadecanoylglycerol
phenylalanine	Phenylalanine	C9H11NO2	165.078979
Phosphoric acid	Phosphoric acid	O4PH3	97.976898
Pipecolic acid	Pipecolic acid	C6H11NO2	129.078979
Proline	Proline	C5H9NO2	115.063329
Propan-1,2-diol
Putrescine	Putrescine	C4H12N2	88.100048
Pyroglutamic acid	Pyroglutamic acid	C5H7NO3	129.042594
pyrophosphate	Pyrophosphate	O7Na2P2H2	221.907121
Pyrrole-2-carboxylic acid	Pyrrole-2-carboxylic acid	C5H5NO2	111.032029
pyruvic acid	Pyruvic acid	C3H4O3	88.016045
Ribitol	Xylitol	C5H12O5	152.068475
ribose	Ribose	C5H10O5	150.052825
Ribose-5-p
serine	Serine	C3H7NO3	105.042594
Sorbitol	Sorbitol	C6H14O6	182.079040
Sorbitol-6-P
Spermidine	Spermidine	C7H19N3	145.157897
Squalene	Squalene	C30H50	410.391250
stearic acid	Stearic acid	C18H36O2	284.271530
Succinic acid	Succinic acid	C4H6O4	118.026610
sucrose	Sucrose	C12H22O11	342.116215
Tetradecanoic acid	Myristic acid	C14H28O2	228.208930
Threonic acid	D-Threonic acid	C4H8O5	136.037175
Threonine	Threonine	C4H9NO3	119.058244
Thymine	Thymine	C5H6N2O2	126.042928
Tryptophan	Tryptophan	C11H12N2O2	204.089878
tyrosine	Tyrosine	C9H11NO3	181.073894
Uracil	Uracil	C4H4N2O2	112.027278
Urea	Urea	CN2OH4	60.032363
Uridine	Uridine	C9H12N2O6	244.069538
valine	Valine	C5H11NO2	117.078979
Xylitol	Xylitol	C5H12O5	152.068475
Xylulose	Xylulose	C5H10O5	150.052825
METABOLITES_END
#END