#METABOLOMICS WORKBENCH czheng28_20230905_170344 DATATRACK_ID:4283 STUDY_ID:ST002869 ANALYSIS_ID:AN004702 PROJECT_ID:PR001792
VERSION             	1
CREATED_ON             	September 19, 2023, 3:16 pm
#PROJECT
PR:PROJECT_TITLE                 	Identifying Biodegradation Pathways of Cetrimonium Bromide (CTAB)
PR:PROJECT_SUMMARY               	We combined metabolome and metagenome to analyze the CTAB biodegradation
PR:PROJECT_SUMMARY               	pathways.
PR:INSTITUTE                     	Arizona State University
PR:LAST_NAME                     	Zheng
PR:FIRST_NAME                    	Chenwei
PR:ADDRESS                       	Arizona State University, Tempe Campus
PR:EMAIL                         	czheng28@asu.edu
PR:PHONE                         	4802804450
#STUDY
ST:STUDY_TITLE                   	Identifying Biodegradation Pathways of Cetrimonium Bromide (CTAB) Using
ST:STUDY_TITLE                   	Metagenome, Metatranscriptome, and Metabolome Tri-omics Integration
ST:STUDY_SUMMARY                 	Traditional research on biodegradation of emerging organic pollutants involves
ST:STUDY_SUMMARY                 	slow and labor-intensive experimentation. Currently, fast-developing metagenome,
ST:STUDY_SUMMARY                 	metatranscriptome, and metabolome technologies promise to expedite mechanistic
ST:STUDY_SUMMARY                 	research on biodegradation of emerging organic pollutants. Integrating the
ST:STUDY_SUMMARY                 	metagenome, metatranscriptome, and metabolome (i.e., tri-omics) makes it
ST:STUDY_SUMMARY                 	possible to link gene abundance and expression with the biotransformation of the
ST:STUDY_SUMMARY                 	contaminant and the formation of metabolites from this biotransformation. In
ST:STUDY_SUMMARY                 	this study, we used this tri-omics approach to study the biotransformation
ST:STUDY_SUMMARY                 	pathways for cetyltrimethylammonium bromide (CTAB) under aerobic conditions. The
ST:STUDY_SUMMARY                 	tri-omics analysis showed that CTAB undergoes three parallel first-step
ST:STUDY_SUMMARY                 	mono-/di-oxygenations ; intermediate metabolites and expressed enzymes were
ST:STUDY_SUMMARY                 	identified for all three pathways, and the beta-carbon mono-/di-oxygenation is a
ST:STUDY_SUMMARY                 	novel pathway. Four metabolites – palmitic acid, trimethylamine N-oxide
ST:STUDY_SUMMARY                 	(TMAO), myristic acid, and betaine – were the key identified biodegradation
ST:STUDY_SUMMARY                 	intermediates of CTAB, and they were associated with first-step
ST:STUDY_SUMMARY                 	mono-/di-oxygenations This tri-omics approach with CTAB demonstrates its power
ST:STUDY_SUMMARY                 	for identifying promising paths for future research on the biodegradation of
ST:STUDY_SUMMARY                 	complex organics by microbial communities.
ST:INSTITUTE                     	Arizona State University
ST:LAST_NAME                     	Zheng
ST:FIRST_NAME                    	Chenwei
ST:ADDRESS                       	Arizona State University, Tempe Campus
ST:EMAIL                         	czheng28@asu.edu
ST:PHONE                         	4802804450
#SUBJECT
SU:SUBJECT_TYPE                  	Water sample
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	MR	MR_A3	Treatment:A	RAW_FILE_NAME=neg-1.d; RAW_FILE_NAME=pos-1.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_A3	Treatment:A	RAW_FILE_NAME=neg-2.d; RAW_FILE_NAME=pos-2.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_C1	Treatment:C	RAW_FILE_NAME=neg-3.d; RAW_FILE_NAME=pos-3.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_D1	Treatment:D	RAW_FILE_NAME=neg-4.d; RAW_FILE_NAME=pos-4.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_C1	Treatment:C	RAW_FILE_NAME=neg-5.d; RAW_FILE_NAME=pos-5.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_C3	Treatment:C	RAW_FILE_NAME=neg-6.d; RAW_FILE_NAME=pos-6.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_D3	Treatment:D	RAW_FILE_NAME=neg-7.d; RAW_FILE_NAME=pos-7.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_C4	Treatment:C	RAW_FILE_NAME=neg-8.d; RAW_FILE_NAME=pos-8.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_B2	Treatment:B	RAW_FILE_NAME=neg-9.d; RAW_FILE_NAME=pos-9.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_A1	Treatment:A	RAW_FILE_NAME=neg-10.d; RAW_FILE_NAME=pos-10.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_A2	Treatment:A	RAW_FILE_NAME=neg-11.d; RAW_FILE_NAME=pos-11.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_B2	Treatment:B	RAW_FILE_NAME=neg-12.d; RAW_FILE_NAME=pos-12.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_D2	Treatment:D	RAW_FILE_NAME=neg-13.d; RAW_FILE_NAME=pos-13.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_D3	Treatment:D	RAW_FILE_NAME=neg-14.d; RAW_FILE_NAME=pos-14.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_C2	Treatment:C	RAW_FILE_NAME=neg-15.d; RAW_FILE_NAME=pos-15.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_D1	Treatment:D	RAW_FILE_NAME=neg-16.d; RAW_FILE_NAME=pos-16.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_C3	Treatment:C	RAW_FILE_NAME=neg-17.d; RAW_FILE_NAME=pos-17.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_B1	Treatment:B	RAW_FILE_NAME=neg-18.d; RAW_FILE_NAME=pos-18.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_D2	Treatment:D	RAW_FILE_NAME=neg-19.d; RAW_FILE_NAME=pos-19.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_B3	Treatment:B	RAW_FILE_NAME=neg-20.d; RAW_FILE_NAME=pos-20.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_B3	Treatment:B	RAW_FILE_NAME=neg-21.d; RAW_FILE_NAME=pos-21.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_A1	Treatment:A	RAW_FILE_NAME=neg-22.d; RAW_FILE_NAME=pos-22.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_B1	Treatment:B	RAW_FILE_NAME=neg-23.d; RAW_FILE_NAME=pos-23.d
SUBJECT_SAMPLE_FACTORS           	PP	PP_A2	Treatment:A	RAW_FILE_NAME=neg-24.d; RAW_FILE_NAME=pos-24.d
SUBJECT_SAMPLE_FACTORS           	MR	MR_C2	Treatment:C	RAW_FILE_NAME=neg-25.d; RAW_FILE_NAME=pos-25.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Bacteria was grown in the medium containing CTAB. The water sample was collected
CO:COLLECTION_SUMMARY            	with a syringe and filtered for storage.
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Reactors are set under different conditions: composite membrane (MR) or
TR:TREATMENT_SUMMARY             	polypropylene membrane (PP). The biofilms were treated under different
TR:TREATMENT_SUMMARY             	conditions: A: with "160mg/L CTAB + 3g/L NH4+, low O2 pressure", B: "160mg/L
TR:TREATMENT_SUMMARY             	CTAB + 3g/L NH4+, high O2 pressure", C:" 160mg/L CTAB, high O2 pressure",
TR:TREATMENT_SUMMARY             	D:"400mg/L CTAB, high O2 pressure".
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Liquid samples were filtered and stored in refrigerator before assay. Each
SP:SAMPLEPREP_SUMMARY            	sample was injected twice: 10 µL for analysis using negative ionization mode
SP:SAMPLEPREP_SUMMARY            	and 4 µL for analysis using positive ionization mode
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	LC-MS/MS platform (Agilent 1290 UPLC-6490 QQQ-MS)
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1290
CH:COLUMN_NAME                   	Waters XBridge BEH Amide (150 x 2.1 mm, 2.5um)
CH:SOLVENT_A                     	10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% H2O/5% acetonitrile
CH:SOLVENT_B                     	10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% acetonitrile/5% H2O
CH:FLOW_GRADIENT                 	After the initial 1-min isocratic elution of 90% B, the percentage of Solvent B
CH:FLOW_GRADIENT                 	was gradually decreased to 40% at t = 11 min. The composition of Solvent B was
CH:FLOW_GRADIENT                 	maintained at 40% for 4 min (t=15 min), and then the percentage of B gradually
CH:FLOW_GRADIENT                 	went back to 90%, to prepare for the next injection.
CH:FLOW_RATE                     	0.3 mL/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6490 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	LC-MS/MS
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	counts per second
MS_METABOLITE_DATA_START
Samples	MR_A3	PP_A3	MR_C1	MR_D1	PP_C1	PP_C3	PP_D3	MR_C4	MR_B2	PP_A1	MR_A2	PP_B2	PP_D2	MR_D3	PP_C2	PP_D1	MR_C3	PP_B1	MR_D2	MR_B3	PP_B3	MR_A1	MR_B1	PP_A2	MR_C2
Factors	Treatment:A	Treatment:A	Treatment:C	Treatment:D	Treatment:C	Treatment:C	Treatment:D	Treatment:C	Treatment:B	Treatment:A	Treatment:A	Treatment:B	Treatment:D	Treatment:D	Treatment:C	Treatment:D	Treatment:C	Treatment:B	Treatment:D	Treatment:B	Treatment:B	Treatment:A	Treatment:B	Treatment:A	Treatment:C
1-Methyladenosine	33.82	40.73	45.47	4.77	112.01		2.75	2.86	42.94	72.48	40.77	13.59	86.75	68.10	3.67	27.40		94.66	32.18	66.82	12.86	45.00	29.49	60.42	21.07
1-Methylhistidine	70.52	144.60	94.36	4322.71	85.75	83.90	166.99	20.67	132.68	12.98	59.86	146.91	164.07	268.89	235.46	106.78	294.43	15.30	333.23	21.10	81.06	23.96	125.17	86.60	221.08
2/3-Aminoisobutyric acid/Dimethylglycine	2981.54	3797.94	1525.91	2981.32	3640.60	6103.61	2707.15	4014.15	2202.48	2764.18	1936.85	1730.14	3568.73	1972.48	5278.80	3337.35	2383.98	3601.33	2775.83	1315.00	2635.61	2430.27	2676.21	858.00	1888.50
2-Aminoadipic acid	812.71	46.13	34.53	140.79	51.10	93.81	23.08	78.34	54.98	213.77	60.16	29.45	32.84	90.05	16.03	58.93	45.62	14.26	213.29	28.98	39.82	99.69	235.94	63.73	60.10
2-Aminobutyric acid	2706.66	3926.10	3653.70	3893.97	3514.40	5827.03	3946.28	5888.95	2422.63	3792.06	3008.10	4399.74	4210.55	2372.03	7206.90	4237.23	4287.33	5105.23	3371.16	3012.01	3030.37	4224.85	4606.38	2980.14	3334.95
2-Deoxyadenosine	1163.44	1037.00	4984.39	3832.20	615.45	1690.85	3.42	3187.92	417.85	1191.53	488.68	3860.36	0.88	3201.05	2324.85	151.09	4788.89	4856.35	3164.56	178.23	3217.25	1093.74	351.63	1145.05	4856.28
2-Deoxycytidine	5697.31	15675.89	11309.49	19525.52	18193.67	39484.64	191.56	8562.76	2199.36	10268.98	3533.05	46504.31	124.57	14967.41	28985.56	255.52	12654.46	43988.35	18538.56	1469.22	44178.58	3631.15	1242.44	14745.34	13655.75
2-deoxyguanosine	1800.18	1936.26	6351.83	15973.47	4109.75	10025.84	158.08	14367.83	1200.51	3691.29	5424.55	24327.18	136.56	11851.05	7381.66	257.85	16759.95	25841.77	17644.91	1206.79	34344.02	5218.57	1775.17	3983.83	14939.62
2-Deoxyuridine	86.91	65.14	6.60	1.03	266.37	93.91	108.30	98.12	49.93	24.15	48.99	62.60	1.28	132.86	25.33	78.41	28.24	217.88	5.05	239.75	34.39	76.19	309.13	31.88	197.77
2-Phenylglycinol	65.00	92.61	0.60	28.36	24.48		5.17	18.15	2.27	58.19	2.11	3.36	5.74	4.59	15.91	6.22	52.11	3.89	8.40	18.62		21.01	95.19		46.08
2-Pyrrolidinone	122.45	108.50	327.90	340.88	261.22	337.52	136.19	177.43	36.19	253.83	366.21	317.17	70.34	89.43	299.38	97.64	202.32	238.63	244.00	321.94	168.44	110.04	129.94	698.15	83.04
3-Aminobutyric acid	400.94	314.76	117.31	216.15	353.81	462.27	36.10	101.47	288.83	201.03	90.41	316.35	465.61	336.86	271.38	121.36	268.19	159.38	355.93		192.12	202.69	77.87	234.67	357.20
3-hydroxyanthranilic acid	70.39	50.41	36.01	68.91	91.08	31.95	35.72	42.85	27.48	19.82	52.73	50.26	21.98	13.20	47.26	21.01	79.15	129.23	144.66	55.41	52.26	171.56	40.22	13.90	145.32
3-hydroxykynurenine	680.59	800.94	870.99	1882.19	481.05	3167.50	1165.91	5892.99	5846.02	3338.04	2380.97	2809.08	4316.42	4162.09	2994.77	2410.86	4610.42	3955.92	3580.62	5044.94	6405.32	3683.90	6343.82	1145.87	6982.88
3-Indolepropionic acid	142.07	54.02	45.11	8.03	50.48	57.81	40.16	125.58	39.24	34.17	5.41	25.41	38.82	36.27	58.39	136.40	69.28	85.72	37.27	179.87	87.66	62.72	86.11	0.72	38.11
3-Nitrotyrosine	49.12	27.43	92.72	79.19	27.15	114.52	44.22	69.50	86.53	167.89	115.02	87.60	43.84	14.81	17.27	12.40	346.57	169.32	66.25	39.01	41.45	165.06	118.88	80.83	134.63
4-Aminobutyric acid	2183.61	1339.38	1503.08	1931.56	1246.05	802.50	1372.46	2114.03	1467.77	2177.57	1751.54	1684.62	1042.32	2152.68	1018.84	652.43	2341.12	1458.10	1660.06	1208.60	766.45	2498.17	2154.39	2703.56	2177.95
4-Aminophenol	199.19	234.62	116.43	36.58	29.62	82.71	24.14	110.95	113.23	46.10	111.51	86.95	29.63	164.67	195.92	104.36	27.84	26.78	29.00	188.77	266.27	169.57	191.18	203.99	51.92
4-Imidazoleacetic acid	249.00	110.50	147.96	79.28	207.47	871.73	113.87	143.81	81116.27	122.86	177.87	211.01	625.32	311.93	339.82	291.03	109.86	289.54	232.54	115.95	405.75	174.28	327.43	71759.75	93.78
4-Pyridoxic acid	2283.53	1600.47	903.92	732.48	1421.21	1162.60	1443.41	1916.41	3752.46	1986.21	1899.80	1703.55	437.56	1687.44	2138.40	973.83	1499.73	1503.19	1571.44	3174.12	877.94	2534.04	1626.95	1979.18	2276.08
5-Aminolevulinic acid						740.07	423.70					748.64						367.21	1461.28	461.03	342.44		412.26	474.31	312.51
5-Hydroxytryptophan	39.86	127.84	43.91	109.41	38.25	99.51	39.84	50.61	7.53	52.75	120.41	8.06	77.01	240.71	73.70	31.41	77.45	33.01	49.09	33.94	36.12	19.84	22.09	9.32	63.89
5-Methylcytidine	511.52	74.44	50.72	30.10	29.09	8.10			49.80	4.10	148.45	52.17	56.77	84.25	80.03	27.02	11.49	141.07	42.91	135.65	20.38	356.71	54.82	2.70	206.55
6-Hydroxynicotinic acid	170.93	66.83	146.88	756.23	117.65	175.37	279.78	236.08	837.13	2237.44	201.41	170.59	33.50	153.21	225.80	611.74	506.65	114.99	158.94	270.17	332.38	236.89	98.41	122.24	203.63
6-Methyl-DL-Tryptophan	48.41	39.69	40.19	93.00	111.72	65.85	51.83	243.31	114.71	158.65	299.35	88.68	50.09	60.39	44.51	42.84	57.90	64.19	16.60	276.50	143.05	68.82	454.35	48.88	115.47
13C5-15N-Glutamic acid	1856437.09	1535779.73	1594200.78	1765893.41	1304068.84	1396426.98	2032862.04	1489894.68	1518075.85	1621035.23	1606848.80	1704967.15	1785139.18	1568249.81	1740765.64	1660846.01	1607115.26	1411237.58	1479280.83	1504525.95	1487460.78	1523966.06	1507813.31	1666683.91	1702158.97
Acetamide	13030.87	44947.61	34887.27	32985.21	168498.62	46272.83	83210.86	631387.51	154782.95	152276.93	19661.56		195730.08	23907.42	62776.17	43954.13	28612.30	155327.32		70999.85	30565.76	21722.59			30293.29
Acetohydroxamic acid	754.70	4470.49	236.72	456.88	797.12	1497.57	1179.31	684.49	2017.10	10016.70	573.15	3717.22	4330.14	527.69	1790.62	892.01	641.70	4003.12	448.49	1024.28	4193.77	885.16	1098.32	4260.79	440.91
Acetylcarnitine	4471.31	3706.12	19990.69	52064.78	4246.17	3222.40	4552.15	19773.09	3495.54	4628.81	4745.13	4086.62	2892.05	58007.45	4241.82	3479.66	17761.91	2306.28	47306.98	2583.17	3598.38	3839.82	3087.64	3299.21	18491.39
Acetylcholine	108.16	59.54	49.31	75.69	497.26	171.85	76.06	160.32	74.50	77.86	49.01	101.14	36.35	33.27	68.32	118.71	72.99	37.08	45.11	81.17	77.93	112.11	59.45	109.76	83.09
Acetyl-CoA	1.53	26.25	4.19	22.03	66.75	6.01	18.51	6.48	33.97		42.41	5.71	62.63	0.07	104.90	1.48	30.27	1.64	32.57	69.57	15.56	69.83	6.09	35.51	7.11
Acetylcysteine	85.31	92.62	131.16	144.63	128.55	187.68		134.42	143.52	292.95	103.03	140.05	131.50	222.56	76.43	154.04	241.62	173.34	195.57	131.69		55.91		144.49	104.34
Acetylglucosamine	42.47	63.62	59.97	18.19	40.22	53.40	125.89	14.11	57.40	65.08	118.25	179.59	66.69	184.56	45.90	132.80	59.55	120.66	19.06	109.92	71.05	126.96	86.24	73.05	25.65
Acetylglycine	63.75	34.57	9.99	88.89	8.61	74.00	22.58	14.56	32.75	38.91	42.36	73.76	15.82	2.77	37.91	8.97	26.12	7.81	27.85	82.42	68.22	10.78	71.68	15.09	48.46
Acetyl-L-glutamine	63.07	100.92	48.10	4971.32	20.11	140.03	59.07	274.39	149.60	206.65	190.26	388.83	80.54	4022.03	122.41	177.05	943.43	151.92	5253.46	255.51	98.74	27.86	187.31	265.40	705.84
Acetylornithine	3013.37	3630.31	1475.39	8051.56	1703.53	4836.11	2121.70	1691.55	3708.04	1817.42	2680.16	2482.07	1177.29	5400.14	4521.89	1802.97	2117.87	2497.13	7208.40	2582.53	1513.07	2507.26	3152.75	735.48	2123.31
Adenine	706.08	418.15	2544.23	3314.15	995.60	1547.18	172.79	3239.04	1025.66	899.69	1698.42	1408.05	581.87	2909.35	1072.05	55.45	3339.72	2216.70	4066.43	1053.39	2966.83	711.69	593.03	1702.95	2821.05
Adenosine	16607.13	496.77	14625.67	18458.12	3024.55	4816.78	302.53	16499.58	10219.11	669.56	16834.05	3848.80	387.59	22239.37	5500.17	513.78	21691.21	5304.42	27406.34	10780.38	3584.51	16000.30	10537.57	281.92	21545.48
Adenosyl-L-homocysteine	12.45	26.00	10.64	16.49	85.63	51.43	32.31	49.15	50.94	97.79	64.14	17.25	69.27	1.30	112.60	77.69	51.33	50.06	21.24	107.15	23.61	49.88	157.40	83.36	2.11
Adenylosuccinate		0.90	4.33	114.54	7.67	3.98	4.21	3.66	15.07	35.02	24.62	55.80		66.90	78.25	55.77	101.26	69.88	5.13	25.59	42.68	7.31	23.52		131.36
ADP	2034.63	1998.03	2603.50	1819.31	1523.41	1074.79	214.31	1695.05	1670.14	1198.83	794.28	124.55	56.40	719.94	595.96	352.69	444.69	138.70	536.57	348.70	602.59	462.61	461.87	128.39	316.35
ADP ribose	84.00	420.44	174.80	159.80	67.20	107.61	100.44	342.73	836.90	358.37	49.58	66.77	57.96	123.44	92.99	65.73	110.37	380.71	101.70	553.99	301.64	211.51	1048.73	27.85	191.63
Agmatine	84.20	607.42	37.90	287.73	132.68	81.19	232.28	91.38	59.01	474.39	176.96	157.13	178.05	869.99	125.95	1360.58	1521.11	185.67	1270.07	155.51	603.09	54.13	301.45	227.21	180.13
Alanine	19469.16	7406.13	7108.72	9222.01	5709.82	6563.05	2389.52	7504.99	3157.88	8614.65	15520.69	9133.06	3403.80	7332.92	8499.34	2614.90	6246.20	8027.21	8132.69	2938.33	8887.90	15715.90	4462.37	6999.12	7151.41
Allopurinol		137.24	46.29		0.69	70.25		54.07	26.81	13.98	67.08	53.34	43.65		18.22	28.74	46.25	86.09	3.99	48.28	33.98	1.71	52.80	40.82	
Amiloride	67.54	55.20	106.93	177.19	305.80	181.00	72.87	291.03	175.76	266.25	152.48	56.75	113.91	274.95	370.85	171.24	78.51	116.17	206.03	144.30	35.05	106.82	147.20	77.95	245.60
Amino valerate	474.00	177.60	937.17	2272.36	625.15	479.73	637.22	355.87	560.53	1227.11	2524.51	216.52	140.11	414.78	90.61	285.19	313.02		1424.69	877.03	1341.12	219.38	348.09	2155.36	2804.52
AMP	125116.95	17932.24	29834.90	20965.97	15594.33	13549.65	12776.05	24287.25	48882.05	11748.18	119471.33	9422.73	9191.00	13737.66	7863.75	7289.99	20569.81	6788.26	13175.94	40019.15	6353.70	97691.60	41202.26	6028.82	21343.90
Anthranilic acid	132.13	764.17	369.16	394.68	77.88	430.75	46.11	766.58	541.39	185.65	462.34	476.11	412.33	41.72	146.33	235.06	34.21	622.60	433.38	593.34	1033.39	126.88	565.44	270.08	831.70
Arginine	21724.97	711.95	173.10	301.82	5839.82	9190.26	833.44	81.98	131.17	122.89	10095.28	12237.40	469.62	209.26	187.79	86.50	202.62	4432.11	832.07	1909.73	7362.32	5764.53	1179.07	3246.79	437.42
Asparagine	47.68	175.84	134.68	215.75	22.26	133.32	89.84	22.07	101.72	366.81	61.92	123.60	14.77	374.94	25.41	136.18	142.42	78.16	563.62	100.39	152.73	23.98	141.66	106.66	38.95
Aspartate	2344.14	1193.29	849.23	1150.00	491.68	825.25	705.78	543.37	424.59	2190.30	1249.27	1580.91	396.76	1195.81	1345.09	682.12	1301.43	1434.39	2201.06	1456.55	1691.75	1647.86	441.13	1796.00	984.47
ATP	150.21	43.77	43.82	78.72	114.47	13.90	83.04	118.02	43.68	40.62	67.81	42.88	23.17	61.99	34.36	120.48	207.45	65.62	126.16	53.91	20.33	69.32	106.59	15.19	97.48
Betaine	445096.04	508223.74	382783.88	348244.25	345525.99	388580.88	235566.19	336156.08	470318.24	350926.82	480086.87	439871.31	331361.95	373622.01	320610.53	334779.25	262745.73	309358.48	436577.28	436662.90	461594.85	286026.75	565159.27	330045.20	376623.06
Biotin	250.58	146.83	22.47	254.16	283.35	216.61	561.05	2335.67	3532.78	309.24	187.45	741.08	405.47	164.33	1182.19	143.45	2345.43	498.97	1062.31	1581.38	363.39	675.39	1988.25	426.74	1283.50
Cadaverine	94.56	141.88	23.03	30.97	9.57	51.06	141.94	43.12	44.01	83.51	28.91	111.15	40.44	45.38	35.63	5.34	24.75	143.77	120.61	24.92	21.82	25.15	20.46	39.06	165.24
Caffeine	8.77	4.46	20.55	38.45	78.13	61.85	3.48	188.35	19.85	10.71	25.98	44.87	25.21	137.55	48.46	24.75	3.20	14.54	94.44	8.32	103.94	22.76	76.32	48.76	128.28
Carnitine	5187.99	5029.59	3094.04	4453.32	5026.81	5194.57	3955.39	5059.01	4353.50	4518.93	4065.03	4977.04	2616.70	2373.47	3824.51	3767.57	4901.06	4366.67	3595.99	2829.09	4039.54	4350.80	3557.27	2509.21	3951.84
Carnosine	180.40	26.98	203.03	52.51	103.66	87.46	124.48	18.08	37.49	126.05	54.23	156.46	45.66	11.85	18.90	52.60	67.81	34.16	113.20	32.66	364.18	72.77	37.31	33.90	30.71
cGMP	61887.61	1033.70	2957.91	757.90	118.15	48.53	47.97	4468.05	284382.81	1627.77	90062.86	3965.58	27.28	1005.47	59.33	23.83	5600.10	2144.77	681.54	228063.64	1793.15	83807.32	235761.71	1945.05	4347.43
Choline	5226.42	3688.22	1280.31	407.25	563.54	976.45	1151.18	590.47	2305.85	3649.57	6014.16	5656.23	766.89	1056.13	793.99	876.50	900.72	2691.23	805.12	3297.20	2902.58	6315.64	2788.26	4420.80	608.13
Citrulline	7402.11	1347.73	1201.25	4683.52	1493.06	2282.76	327.89	1760.72	4634.32	1223.12	3034.37	1879.15	715.63	6225.60	1818.95	471.30	935.78	3246.30	6131.26	4196.62	1220.09	2203.10	3504.65	1268.81	1483.64
Creatine	2317.22	2473.08	2048.25	2895.09	1571.78	1770.05	1936.21	4109.81	2423.15	3938.03	1951.54	4039.34	2316.80	2073.50	3251.92	2047.65	2261.71	3462.29	2830.59	1901.38	1814.84	2286.31	1789.76	1858.82	2251.07
Creatinine	1720.89	1852.81	1779.16	1371.17	2016.47	814.19	970.03	1484.65	1169.30	1285.57	1203.89	2150.08	1342.86	1428.72	1276.58	1417.95	1062.36	2387.20	1344.71	1229.03	731.49	2185.81	4153.28	1169.15	1107.16
Cystamine	88.95	24.12	71.63	92.65	42.19	25.07	90.64	37.86	31.72	10.99	33.98	42.04	17.84	13.86	21.82	56.39	87.45	23.19	33.88	67.88	51.54		69.47	29.11	
Cysteine	36.45	67.16	67.57	214.12	357.21	113.65	196.46	47.69	205.30	35.60	65.32	144.98	49.60	179.37	114.32	44.96	258.31	120.15	67.96		82.43	111.25	127.32	317.42	68.03
Cystine	58.64	49.89	125.21	2.48	55.47	39.30	37.09	126.97	16.81	8.31	41.68	10.79	45.14	15.95	22.77	84.84	6.61	34.39	2.98	65.89	22.46	0.51	32.99	10.25	0.27
Cytidine	26483.82	1566.72	6094.91	13998.62	1757.70	3789.09	285.48	4975.34	5912.57	1602.69	24521.98	14054.26	179.61	12496.45	2955.10	199.25	4818.59	15169.77	12034.14	5210.77	11987.90	21185.14	5061.01	1754.66	4862.75
Cytosine	4382.57	13908.37	24201.75	28285.32	23834.84	47008.41	1263.85	19957.88	5724.47	13548.20	6834.02	34074.87	1263.13	22181.90	37511.43	541.08	24037.87	44113.97	23744.84	4503.74	41959.44	5679.56	4015.44	10999.86	27513.22
DCDP	38.04	77.14	10.62	313.49	17.83	36.44	212.95	151.20	30.28	49.90	66.60	86.36	123.15	63.41	21.77	83.51	73.68	80.51	17.33	171.58	271.60	22.54	197.55	25.28	103.43
DCTP	62.22	3.09	1.25	18.22	8.18	3.60			12.40	1.58	4.10	1.29	1.63	53.39	3.17	5.07	17.86	2.86	16.65	5.00		1.14	1.56	2.55	4.21
Decanoylcarnitine	63.42	214.30	42.73	644.97	754.21	1312.43	780.14	160.73	712.62	176.39	1743.69	437.07	848.68	53.37	1293.83	354.60	702.56	588.32	248.79	348.06	788.00	61.44	288.77	1212.74	112.80
Dihydrofolic acid	1.92	6.02	29.02	17.70	178.79		47.23	13.76	69.28	104.14	4.94		94.94	0.72	46.50	117.01	44.25	11.96	15.31	65.42	46.78	76.75	66.10	23.14	
Dihydroxyacetone	107959.20	128163.84	169187.53	71224.33	68623.01	70487.30	109415.60	166407.12	217403.39	87770.61	102788.74	69475.79	105663.90	85836.88	84150.39	93676.76	171299.52	85483.22	122687.92	235657.38	82209.41	80525.00	200842.20	76967.07	196286.14
Dimethylarginine	32.06	154.05	34.03	11.93	2.25	30.25		53.75	37.69	3.59	2.38	50.13		76.47	89.56	62.00	48.18	164.14	20.41	21.26	42.47	50.70	134.21	132.59	2.89
DOPA	57.37	33.46	59.75	46.45	72.25	149.92	95.81	40.66	75.99	10.49	92.93	46.00	52.83	34.57	125.92	181.65	46.33	29.38	109.73	81.83	50.92	25.27	34.36	20.56	101.78
Dopamine	45.61	281.44	31.25	200.43	81.72	430.12	304.55	39.53	169.63	46.52	84.22	154.63	145.56	130.33	227.85	160.51	171.33	150.35	355.37	389.83	159.15	59.27	70.97	119.61	149.13
dTMP	318.02	49.40	103.60	84.63	138.29	338.11	61.88	711.12	52.23	48.10	48.11	33.44	15.13	45.12	74.27	13.33	122.89	112.13	179.29	88.73	135.59	232.70	62.58	784.53	473.19
dUTP	67.23	86.33	33.76	51.22	51.82	49.33	58.61	11.42	107.75	13.48	48.04	35.86	42.78	88.29	22.40	16.92	11.13	132.86	111.98	64.43	18.31	74.61	1.49	2.96	25.05
Epinephrine	213.54	279.51	39.75	686.02	289.97	149.29	378.50	139.90	607.27	269.99	849.00	496.98	163.14	676.26	91.10	163.45	416.01	772.16	228.03	436.18	785.91	317.49	268.17	464.93	141.73
Folic acid		1.53	23.70	75.65	53.82	77.61	15.99	50.12	2.82		25.76	3.42	3.14	74.31	27.82	65.39	46.29		119.51	1.67	0.63		80.53	108.98	108.07
Folinic acid	59.38	2312.13	30.92	411.84	362.18	1433.67	7368.42	1333.28	1697.10	5161.82	2506.19	462.59	523.76	2653.02	692.05	2387.41	2788.01	687.33	1071.66	2927.62	883.73	4169.93	6643.40	2289.31	981.59
GDP	12.83	179.61	44.54	117.99	24.88	45.41	14.65	13.71	37.79	61.49	40.31	113.90	91.39	17.60	49.08	22.28	48.72	1.64	20.05	28.80	69.97	49.56	36.76	37.48	6.74
Glucosamine	375.29	1281.76	569.43	1517.38	1413.28	1700.29	1040.44	1678.33	1233.95	1354.13	1461.39	810.77	1512.09	1148.25	855.45	1032.44	1595.48	1376.82	711.47	858.78	1246.81	1168.58	1205.59	917.84	1318.13
Glucosamine 6-phosphate	50.93	22.81	174.64	169.08	25.15	86.61	7.23	19.16	31.93	2.08	118.63	108.78	34.87	283.14	4.11	33.50	73.13		604.32	94.66	174.12	59.14	53.06	27.35	45.97
Glutamic acid	20995.15	10916.75	10153.28	7732.35	4644.36	4824.14	1786.62	8164.11	12636.34	8866.31	18222.65	6461.14	1806.04	8246.24	6563.60	2472.84	6693.44	6415.80	6439.11	12453.69	5724.85	23469.35	11630.25	6238.02	6749.76
Glutamine	8466.10	8301.74	2877.60	2514.77	4781.64	5035.68	2438.11	3056.02	3729.89	7977.52	6654.80	7787.06	3198.53	2488.24	6710.69	4236.79	2460.76	7718.75	2586.54	4448.39	4698.39	7001.24	3941.04	8643.06	3019.48
Glutathione oxidized	2.69	1.46	3.15	99.71	82.26	198.57	73.90	70.78	45.57	58.02	63.22	108.85	31.88	134.44	17.89	51.40	17.87	73.43	27.52	55.19	85.36	58.77	124.30	54.40	44.47
Glutathione reduced	434.09	443.23	318.28	91.21	203.24	163.83	95.73	95.16	78.90	267.52	133.94	464.80	83.43	126.04	50.43	76.21	333.42	163.72	539.02	267.06	267.75	92.10	285.96	210.09	56.13
Glycine	698.56	2103.03	213.99	529.60	683.59	847.86	151.45	346.30	875.98	3532.79	611.68	1199.88	1628.05	386.57	583.14	3139.20	297.83	905.61	190.22	345.44	1831.09	871.92	733.78	2007.06	435.79
Glycocyamine	38728.60	38518.59	51193.71	45890.03	54295.10	48672.88	51123.43	47293.44	49510.00	46065.32	41292.18	52256.10	57772.12	51330.10	52581.99	58230.05	55347.11	44845.29	47707.36	49110.58	52025.08	54620.02	46739.80	43772.73	56534.23
Glycylproline	16.92	555.14	49.82	99.38	213.09	254.99	74.76	119.69	245.47	228.57	42.59	286.31	179.47	44.46	373.22	62.18	126.58	642.24	187.29	89.91	211.51	276.74	294.52	466.11	82.16
Guanine	4183.75	4109.60	12741.52	18551.97	6031.35	12137.10	344.79	12468.99	3138.02	5005.02	5897.14	24073.93	248.83	16459.58	11093.33	370.96	14525.69	22005.23	11925.62	2498.04	26031.12	5550.54	2610.80	7718.68	13911.27
Guanosine	40042.14	548.05	13881.69	18443.42	2019.02	2692.49	91.75	13179.06	14850.87	865.34	40457.17	9560.65	130.99	15655.07	3063.25	84.03	12186.77	11983.02	21010.03	10984.76	12988.02	47694.21	12240.37	1039.69	11891.12
HIAA	213.43	197.61	126.86	75.31	26.76	229.78	175.58	260.88	180.51	51.68	101.11	102.59	52.93	42.96	52.37	92.63	76.28	48.29	268.97	59.53	59.01	159.27	78.46	64.21	100.24
Hippuric acid	0.78	156.44	31.95	43.76	77.28	16.82	89.12	19.61	0.38	2.72	117.01	1.03	42.30	49.87	56.37	52.99	39.74	25.75	9.76	14.38	154.17	26.39	27.99	64.24	112.31
Histamine	138.00	1428.46	838.72	313.62	389.06	67.44	47.25	243.21	365.42	715.82	104.31	266.72	213.67	107.41	205.46	441.96	128.72	103.72	91.70	177.57	253.48	172.05	579.51	270.23	259.77
Histidine	111.76	173.46	101.24	51.24	44.39	151.83	145.22	77.54	102.88	96.56	251.60	78.54	92.10	27.27	190.02	26.20	85.46	56.35	52.93	72.59	36.05	37.99	232.81	21.70	164.38
Homocysteine	132.70	35.31	142.32	125.05	77.59	103.69	204.75	32.58	76.13	152.10	75.89	309.38	193.67	60.26	40.69	83.67	20.14	118.78	23.34	107.93	234.50	47.55	145.11	35.03	87.82
Homoserine/Threonine	22007.42	10470.69	4964.61	8236.09	9056.62	10549.45	4730.36	7938.47	6782.28	11757.99	19194.92	14122.78	5397.75	7870.21	12686.84	8225.44	7662.27	13365.83	11166.69	5097.64	13352.39	19645.03	6767.30	13597.27	9213.27
Hydroxybutyryl coenzyme A	466.62	309.26	186.13	166.11	147.40		434.56			262.12	472.83	204.24	320.58		346.67		568.10	206.67	410.56	261.85	233.52	367.72	352.99	201.98	
Hydroxyproline			1627.91	302.41	533.36				174.73		170.82	415.31	1289.36	357.13		245.30			3060.17	1924.30	650.68	2175.91	333.97	360.35	2582.04
Hypoxanthine	82.27	88.84	354.48	744.21	240.47	563.47	61.71	209.99	142.24	299.50	63.92	302.37	34.81	500.06	323.02	23.95	304.92	63.23	523.53	19.08	93.48	229.65	47.99	89.17	859.85
Imidazole	63043.55	42033.47	19070.34	23358.34	28450.23	19736.62	1032.85	16505.67	37233.07	34398.69	41223.51	55004.23	383.66	13305.30	33794.87	859.32	13946.52	33004.30	22112.15	43183.67	49019.31	45915.12	47007.06	44925.03	14819.82
Indole	872.74	721.11		4059.29	1278.39	3516.46	2585.18		617.89	5261.59		9591.38		551.54	1483.64	1017.15	9489.92	1102.11	2525.38	4946.70	5527.75		6063.69	4912.60	3316.05
Indole-3-acetic acid	456.36	436.97	541.68	1341.72	223.05	256.46	528.81	1028.95	225.38	629.76	197.51	35.66	380.18	13424.57	232.77	379.15	805.05	638.87	939.24	1155.34	345.72	1633.64	422.08	938.57	10268.76
Indole-3-lactic acid	190.83	51.44	394.66	32.10	46.02	248.03	136.94	44.08	113.62	45.96	1061.64	19.93	31.07	41.30	22.60	74.23	73.32	23.26	43.41	77.33	65.51	109.78	1394.29	23.71	68.71
Indole-3-pyruvic acid	148.74	131.96	171.58	97.16	68.53	58.65	71.98	48.98	211.84	108.97	44.09	96.27	116.81	59.77	146.90	447.05	226.68	183.02	57.82	47.54	66.38	53.15	136.37	60.55	97.19
Inosine	6214.39	4055.30	4489.04	12868.48	685.34	763.39	245.06	4016.89	2127.09	4765.37	7031.51	1312.58	693.77	10334.50	1380.83	527.93	3781.48	403.94	9720.74	3817.66	1232.01	5664.35	2101.39	2516.51	3951.11
Isobutyryl-CoA	3.99	3.72		6.43	3.22	5.16	4.17	7.72	12.92	164.20					5.05	27.16	5.90	1.24	11.46	51.46		7.81	6.19	3.24	4.20
Isoleucine	1153627.72	523196.38	250790.00	272527.22	260607.80	363200.86	135924.90	255024.00	149369.87	550173.68	1167355.26	439777.55	150235.56	259031.70	420477.20	165620.72	247956.60	433189.89	303461.40	149197.79	418858.02	1201173.71	166324.46	530585.45	282387.59
Isovalerylglycine	105.45	95.58	26.88	81.71	44.09	200.01	90.85	18.65	19.11	83.11	96.90	87.18	190.95	59.17	120.69	79.35	61.33	109.00	28.01	60.34	157.74	56.68	12.05	43.70	6.32
Kynurenic acid	9.65	206.59	24.38	8.52	69.58	130.80	173.11	7.84	22.59	405.08	23.20	54.99	20.02	148.69	123.50	53.02	40.71	110.33	52.88	36.22	161.27	17.58	2.34	153.94	122.91
Kynurenine	46.23	10.55	31.53	99.18	71.42	78.68	96.32	59.87	155.81	120.37	17.15	38.16	43.26	15.23	125.94	81.94	107.18	396.03	208.62	55.79	266.94	32.13	90.64	320.75	51.83
L-Alloisoleucine/Leucine/Norleucine	1155385.66	538644.30	259989.78	278736.72	263847.73	360148.93	137245.24	253804.93	160536.78	554152.08	1188262.27	436582.60	147744.10	259167.20	421911.30	166919.88	240907.12	432849.81	313290.70	151617.52	415401.43	1208707.42	176152.94	541103.04	292119.72
Lysine	156.76	90.92	177.90	210.84	192.59	188.15	126.42	26.89	53.56	211.48	258.83	349.42	329.99	653.29	249.62	313.85	243.74	120.62	104.98	144.97	116.08	145.83	144.49	419.06	182.30
Melatonin	81.42	45.32	12.13	99.99	36.03	18.01	158.32	2159.33	91.06	20.11	175.80	138.37	202.86	114.92	69.66	112.25	52.93	75.98	143.74	339.28	122.59	24.12	6.03	154.23	57.73
Metanephrine	87.86	200.31	49.08	131.31	66.13	136.04	170.82	97.11	242.02	45.93	62.65	201.27	305.47	169.30	80.12	50.65	136.25	186.13	339.79	177.12	137.01	124.93	126.73	61.59	91.06
Methionine	5823.52	1398.69	2312.55	1553.69	969.81	1496.20	1170.61	1005.48	681.10	941.98	4932.44	1577.65	985.16	1504.01	2495.58	645.16	1044.78	1043.05	2081.56	597.92	1715.19	6134.22	842.19	1552.96	1059.94
Methylguanidine	701.91	488.65	2733.95	907.40	2059.33	2845.62	1304.52	2860.12	1646.51	768.06	1284.95	715.92	2077.44	1930.76	3124.48	1680.72	1612.43	1247.05	2300.64	1532.31	1272.81	2759.24	1051.93	844.28	1922.94
Methylhistamine	2107.79	89.85	51.84	249.20	31.81	70.94	221.63	176.28	124.77	42.92	1144.33	155.67	44.14	111.34	101.96	102.49	223.02	162.92	78.60	144.38	60.41	164.50	86.08	30.75	34.98
N,N-Dicyclohexylurea	485.79	138.71	298.93	117.73	49.77	183.79	590.26	310.66	212.12	230.65	574.60	286.69	246.22	79.44	211.10	120.55	202.30	204.44	61.01	328.15	147.97	106.43	387.36	76.94	153.82
N-Acetyl-D-galactosamine	245.86	63.97	336.37	60.98	136.71	116.29	203.88	140.19	20.21	268.39	49.68	57.92	92.70	162.59	103.70	104.27	286.51	84.90	263.27	291.50	126.97	183.34	26.08	97.64	94.20
N-Acetyl-D-Glucosamine																									
N-Acetylethanolamine	60.68	63.42	14.88	52.97	32.38	4.34	22.84	24.75	1.73	23.51	77.91	107.01	54.51	77.46	20.56	6.67	1.71	20.77	37.03	106.20	25.84	18.20	102.92	4.12	37.45
N-Acetylneuraminic acid	176.72	147.76	65.66	45.56	16.50	145.67	32.55	78.35	72.22	290.81	5.11	25.09	83.81	223.41	102.00	116.52	60.86	109.31	78.69	44.45	18.01	95.25	24.40	46.20	17.60
NAD	1454.52	145.56	204.29	89.93	73.47	390.80	237.71	259.12	50.73	122.20	1381.72	237.47	369.54	19.90	178.34	142.81	116.66	134.67	211.15	212.54	101.04	1517.89	435.01	150.14	113.89
NADH	66.15	114.97	189.76	70.97	58.61	10.16	26.64	150.58	80.63	85.89	40.27	116.23	58.17	80.83	104.83	99.31	121.96	236.50	23.23	24.21	74.15	9.96	6.77	48.16	96.96
NADP	0.63	1.88	4.39	5.53	1.12	17.05	71.68	3.31	3.90	55.25	3.10	43.36	1.74	3.93	0.47	5.04			32.86	2.03	14.68	93.53	10.50	6.63	3.94
NADPH	23.76	99.79	114.92	984.55	745.61	391.88	1574.98	735.99	423.94	297.51	1249.31	571.55	1092.99	1093.74	839.88	762.99	371.42	415.23	2278.12	364.77	736.46	952.58	958.70	772.19	423.70
Neopterin	57.23	856.94	59.48	10.70	2159.81	2513.82	117.61	198.87	49.66	3818.16	87.79	3891.85	354.42	211.38	3605.65	223.04	62.11	3521.52	182.99	72.77	3636.73	155.13	4.61	4203.01	118.24
Nicotinamide	508.89	246.44	440.47	513.51	616.59	354.16	609.46	255.48	1850.38	448.22	1434.10	1057.38	277.45	205.15	703.29	364.42	338.04	1280.57	739.71	934.04	1020.81	1453.46	2405.08	1327.99	908.19
Nicotinic acid	75.15	60.36	67.09	34.48	48.95	30.85	16.79	17.73	115.39	56.90	48.22	79.40	111.30	75.01	90.40	45.43	94.86	134.63	75.92	19.93	155.78	26.33	161.99	8.92	43.97
Nicotinuric acid	109.94	90.02	26.93	36.43	82.98	38.33	42.98	165.64	123.40	84.08	62.79	136.74	52.22	17.82	104.00	7.35	19.06	39.24	97.74	136.20	164.15	115.87	280.40	78.72	165.69
Normetanephrine	467.43	69.05	113.07		581.22	736.95	111.90	360.55	224.38	537.58	121.51	223.29	222.54	691.61	72.30	149.83	38.89	319.88	288.16	406.59	428.57	274.96	763.51	314.88	123.55
Norvaline	34794.15	222822.32	1584.67	3000.39	1784.16	2493.55	1396.41	3691.56	53205.10	269080.08	61917.29	197215.53	2823.14	3321.01	2947.13	2266.19	373.23	222040.19	1835.56	80969.68	175592.22	55565.85	81663.32	191070.59	3388.93
Ornithine	410.66	152.17	402.11	156.59	152.64	48.62	214.17	112.31	124.14	102.47	145.04	136.43	146.83	82.76	72.88	94.20	88.44	252.41	138.25	103.21	71.22	51.60	15.41	159.33	121.68
Pantothenic acid	2237.43	5176.61	4458.35	7206.57	7965.96	13609.19	2219.77	5019.79	918.40	5126.34	1047.83	5931.64	3201.36	6586.73	11415.23	3727.32	5055.01	5559.10	7775.29	620.58	5703.96	2773.93	460.50	4566.47	4051.53
Phenylalanine	64333.45	19079.12	12541.31	14368.77	15301.68	13307.39	7189.55	13621.47	7542.95	21120.59	57038.71	24220.58	6665.77	10817.89	16072.18	6546.11	11119.79	23296.04	16473.23	9423.51	26829.80	65315.16	8884.60	20356.64	13834.69
Phenylbutazone	225.29	124.84	33.15	32.86	13.65	72.34	306.10	82.86	315.81	11.01	21.75	38.71	44.88	110.12	114.60	266.25	253.01	67.08	23.09	270.01	134.32	19.89	122.76	2.07	336.89
Phosphocreatine	213600.59	578882.95	487017.15	199655.44	314251.31	211212.13	247310.42	495277.58	441773.82	537577.13	511759.51	365332.37	260001.69	509963.53	514501.22	334670.46	395521.27	540292.62	160961.85	510536.56	215655.15	498863.97	479312.21	168501.36	215973.91
Picolinic acid	25.15	27.59	31.18	67.04	54.30	8.94	33.42	110.10	31.04	102.88	154.94	57.94	11.94	6.47	17.08	19.35	66.91	61.05	48.02	95.91	86.09	65.44	14.77	47.21	83.30
Pipecolinic acid	3111.20	2108.26	2005.07	2041.03	2387.31	1862.58	1861.95	1191.82	2234.92	2318.27	2070.85	1986.12	1899.84	1166.74	961.25	2783.43	1307.86	1362.42	2068.42	1328.17	1620.62	1903.42	785.47	1852.96	1649.47
Proline	18580.18	13408.14	7547.74	10210.25	10094.19	11505.71	5369.87	7489.03	5338.28	12188.02	10292.59	12636.70	5772.32	7059.71	11376.97	6087.18	7029.70	12094.17	11203.03	3468.13	8328.33	7681.35	6359.53	6023.36	8428.34
Propranolol	72.45	112.15	32.78	182.44	38.32	38.89	130.56	48.48	51.95	14.07	63.88	37.46	73.23	36.12	91.76	33.04	48.13	11.44	23.09	67.99	68.91	3.42	62.97	14.29	46.48
Putrescine	276.97	109.24	302.22	692.14	243.02	65.21	51.70	506.82	364.90	13.85	198.52	361.00	336.73	268.81	70.55	56.79	157.27	243.10	350.33	143.45	355.45	245.72	183.56	205.34	295.07
Pyridoxine	46.57	341.42	57.35	137.13	357.52	598.76	1.44	480.94	522.96	191.95	751.98	340.80	1.12	44.53	71.33		339.26	307.92	74.46	337.81	543.63	538.73	245.99	196.93	225.05
Pyroglutamic acid	1792.21	949.75	272.98	397.06	2393.70	707.26	2094.33	2065.74	387.00	429.21	381.71	5610.95	2127.52	182.72	686.11	1311.32	250.87	227.80	3361.01	2578.78	1945.82	2692.65	2887.99	572.02	2687.43
Quinolinic acid	9124.76	8799.57	10060.45	22898.70	12080.91	24560.62	20834.21	19381.98	20861.14	22783.01	23475.79	23333.26	19857.11	21218.13	21185.24	19958.26	18639.53	21157.72	20821.20	21415.27	20318.22	27546.51	20923.35	23342.43	22211.70
SAICAR	92.89	62.07	6.35	38.87	1.02	9.98	4.14	0.65	17.08	156.87	32.46	5.61	3.01	71.11	2.21	12.98	49.40	19.69	36.08	16.34	12.70	27.07	23.14	84.34	18.11
Sarcosine	17479.52	7951.90	6133.51	8737.19	6131.14	7883.47	2891.56	6746.23	4078.07	7982.23	13103.34	6255.56	2531.91	7315.48	8891.18	2276.16	4614.50	8247.84	9191.44	3624.66	9644.15	16572.24	3699.77	6423.04	6152.53
Serine	13600.08	10769.86	3557.84	4877.34	7341.91	6771.65	2009.70	4146.58	4040.86	10299.60	6069.00	11218.90	2231.04	5036.43	8726.33	2883.36	5030.02	11195.47	7474.00	2502.25	8411.34	6406.44	4793.43	6640.60	5972.60
Serotonin	43.48	29.56	48.59	87.48	41.44	39.26	80.72	69.71	307.06	34.08	75.84	50.33	132.94	76.15	52.94	95.17	33.88	128.45	61.49	72.44	128.51	113.02	293.08	66.81	150.50
Siacar	92.89	62.07	6.35	38.87	1.02	9.98	4.14	0.65	17.08	156.87	32.46	5.61	3.01	71.11	2.21	12.98	49.40	19.69	36.08	16.34	12.70	27.07	23.14	84.34	18.11
Spermidine	3116.81	6401.24	9413.12	7850.23	19285.23	8831.66	9386.04	11178.35	5047.96	6658.91	5658.10	6739.09	14393.71	8091.96	10283.43	19192.67	14745.35	8051.45	9472.71	7296.80	8125.52	6307.60	6190.09	7594.15	17793.83
Taurine	1203.64	584.87	415.40	1784.88	662.28	751.81	866.20	674.64	804.02	630.64	606.20	1142.90	457.92	1025.68	1288.77	586.37	790.35	895.47	994.30	782.82	1153.02	904.70	1277.75	464.33	669.11
Tetracaine	36.27	533.13	7.34	183.90	108.97	321.36	3.28	267.21	34.56	1087.68		90.53	102.34	76.54	188.76	316.21	114.57	152.23	503.36	69.33	711.82	115.82	154.47	34.56	273.83
Threonine	22460.49	10428.56	4926.63	8455.77	9026.75	10578.07	5370.06	8070.26	6643.58	11949.22	19505.00	14053.43	5397.75	7790.31	12926.76	8439.93	7777.10	13328.30	10943.51	4986.13	13476.70	20244.51	6836.39	13539.22	9240.72
TMAO	125148.34	957850.02	94708.89	125692.24	290193.89	306741.29	292756.48	144631.84	501244.95	2353705.42	150116.16	982520.72	991323.88	190421.58	453081.17	256663.52	128181.62	919828.98	145530.95	283634.39	1108744.83	186198.03	329015.66	1179937.50	146609.52
Tryptamine	46.50	77.83	126.08	147.98	59.06	78.61	176.21	3.48	82.77	47.01	253.30	97.64	30.34	76.94	10.68	57.33	7.25	84.84	164.60	1.16	3.98	269.20	12.32	11.26	258.54
Tryptophan	584.69	245.17	221.53	1011.47	201.56	617.48	117.37	460.33	51.69	963.49	2828.33	1483.18	207.19	807.05	896.37	223.70	1336.88	1535.47	1253.79	887.10	1384.85	3708.38	146.31	704.72	397.83
Tyrosine	2918.19	2152.15	1207.51	722.91	321.07	804.05	558.45	1223.61	939.00	1703.80	2226.31	1251.46	794.06	830.01	1717.39	799.44	958.59	1536.81	1325.81	527.38	1163.84	2651.00	730.66	2544.08	1261.93
UDP-GlcNAc	2013.91	1675.73	2161.76	1292.04	2169.02	1898.48	1753.51	1933.77	1802.06	1600.62	2190.34	768.42	1000.32	2279.52	656.46	910.77	1134.15	1195.77	469.73	1047.33	1208.37	546.92	1237.69	1086.44	1449.57
Uracil	12.15	67.90		42.39	44.85	36.70	4.92	5.57	41.81	54.96	23.69	29.28	11.04	29.41	17.91		9.34	8.11		5.86	61.67	7.64	29.05	8.37	103.40
Urate	78.18	99.84	85.26	86.67	37.53	78.84	59.18	44.85	189.28	31.21	174.23	50.17	80.71	84.85	26.55	39.04	60.93	51.72	44.43	252.39	99.66	121.76	73.32	88.05	261.91
Uridine	476.46	32.71	151.41	376.55	61.70	40.71	91.91	65.62	260.12	32.45	269.70	228.80	164.03	457.93	430.27	39.61	128.60	168.19	189.92	121.01	237.30	3061.60	89.17	88.72	123.22
Urocanic acid	67342.70	32065.32	10872.54	13521.96	16087.71	18502.67	9412.26	8162.39	14808.23	29941.33	13702.34	31477.66	14219.99	6801.88	16104.06	16399.04	9125.03	26907.65	17361.08	12036.96	21410.92	12736.83	15952.85	14674.09	10995.04
Valine	128326.97	73583.00	81755.42	136169.86	95276.30	100501.25	28605.84	88622.66	21064.38	76904.07	119622.68	49722.34	32010.27	85582.95	142270.18	37558.00	59730.03	48205.79	133938.15	14990.36	56988.77	126410.82	18876.77	74704.58	79960.50
Xanthine	841.23	19.78	113.82	260.59	131.36	56.55	154.68	145.03	34.85	195.24	391.76	155.48	24.64	777.13	141.52	69.84	65.08	20.27	17.41	194.77	94.66	48.63	108.25	133.33	223.08
Xanthosine	607.18	4.75	177.45	604.95	5.38	8.80	3.28	465.35	168.23	60.04	108.83	267.28		399.16	51.72	20.76	584.27	113.60	530.56	59.73	63.71	806.51	264.20	37.91	988.69
Xanthurenic acid	57.37	25.00	12.90	23.48	66.12	59.09	69.84	50.53	79.51	71.86	160.47	13.39	25.82	78.37	61.21	70.85	151.87	85.83	19.53	16.75	17.83	267.28	9.20	41.59	6.60
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT	Precursor Ion	Product Ion	Collision Energy	Transition	Scan	Scan time range (min)	Dwell	Polarity
1-Methyladenosine	6.511	282.1	150	29	282.1 -> 150.0	MRM	0-25	5	Positive
1-Methylhistidine	6.93	170.1	95.9	21	170.1 -> 95.9	MRM	0-25	5	Positive
2/3-Aminoisobutyric acid/Dimethylglycine	5.295	104.1	57.9	9	104.1 -> 57.9	MRM	0-25	5	Positive
2-Aminoadipic acid	6.839	162.1	98	13	162.1 -> 98.0	MRM	0-25	5	Positive
2-Aminobutyric acid	5.706	104.1	57.9	13	104.1 -> 57.9	MRM	0-25	5	Positive
2-Deoxyadenosine	2.585	252.1	136.1	13	252.1 -> 136.1	MRM	0-25	5	Positive
2-Deoxycytidine	3.591	228.1	112	9	228.1 -> 112.0	MRM	0-25	5	Positive
2-deoxyguanosine	4	268.1	151.9	17	268.1 -> 151.9	MRM	0-25	5	Positive
2-Deoxyuridine	2.289	229.1	113	9	229.1 -> 113.0	MRM	0-25	5	Positive
2-Phenylglycinol	2.549	138.1	103	21	138.1 -> 103.0	MRM	0-25	5	Positive
2-Pyrrolidinone	1.62	86.1	44	29	86.1 -> 44.0	MRM	0-25	5	Positive
3-Aminobutyric acid	5.934	104.1	85.9	5	104.1 -> 85.9	MRM	0-25	5	Positive
3-hydroxyanthranilic acid	13.765	154.1	112.9	5	154.1 -> 112.9	MRM	0-25	5	Positive
3-hydroxykynurenine	1.102	225.1	207	5	225.1 -> 207.0	MRM	0-25	5	Positive
3-Indolepropionic acid	1.4	190.1	130.1	25	190.1 -> 130.1	MRM	0-25	5	Positive
3-Nitrotyrosine	4.801	227.1	181	5	227.1 -> 181.0	MRM	0-25	5	Positive
4-Aminobutyric acid	6.596	104.1	87	9	104.1 -> 87.0	MRM	0-25	5	Positive
4-Aminophenol	5.184	110.1	69	9	110.1 -> 69.0	MRM	0-25	5	Positive
4-Imidazoleacetic acid	5.497	127.1	80.9	13	127.1 -> 80.9	MRM	0-25	5	Positive
4-Pyridoxic acid	1.288	184.1	166.1	9	184.1 -> 166.1	MRM	0-25	5	Positive
5-Aminolevulinic acid	6.232	132.1	85.9	13	132.1 -> 85.9	MRM	0-25	5	Positive
5-Hydroxytryptophan	5.236	221.1	204	5	221.1 -> 204.0	MRM	0-25	5	Positive
5-Methylcytidine	3.932	258.1	126.1	9	258.1 -> 126.1	MRM	0-25	5	Positive
6-Hydroxynicotinic acid	4.337	140	121.9	17	140.0 -> 121.9	MRM	0-25	5	Positive
6-Methyl-DL-Tryptophan	4.071	219.1	202.1	5	219.1 -> 202.1	MRM	0-25	5	Positive
13C5-15N-Glutamic acid	6.362	154.1	89	17	154.1 -> 89.0	MRM	0-25	5	Positive
Acetamide	5.05	60.1	42.8	13	60.1 -> 42.8	MRM	0-25	5	Positive
Acetohydroxamic acid	6.215	76	43	9	76.0 -> 43.0	MRM	0-25	5	Positive
Acetylcarnitine	5.374	204.1	85	17	204.1 -> 85.0	MRM	0-25	5	Positive
Acetylcholine	3.439	146.1	86.8	9	146.1 -> 86.8	MRM	0-25	5	Positive
Acetyl-CoA	6	810.1	303.1	37	810.1 -> 303.1	MRM	0-25	5	Positive
Acetylcysteine	2.555	164	123	9	164.0 -> 123.0	MRM	0-25	5	Positive
Acetylglucosamine	4.505	222.1	138.1	17	222.1 -> 138.1	MRM	0-25	5	Positive
Acetylglycine	4.335	118.1	75.9	5	118.1 -> 75.9	MRM	0-25	5	Positive
Acetyl-L-glutamine	4.651	189.1	130	13	189.1 -> 130.0	MRM	0-25	5	Positive
Acetylornithine	6.769	175.1	70	25	175.1 -> 70.0	MRM	0-25	5	Positive
Adenine	2.755	136.1	119.1	25	136.1 -> 119.1	MRM	0-25	5	Positive
Adenosine	3.018	268.1	136	13	268.1 -> 136.0	MRM	0-25	5	Positive
Adenosyl-L-homocysteine	6.875	385.1	136	25	385.1 -> 136.0	MRM	0-25	5	Positive
Adenylosuccinate	8.036	464.1	252	25	464.1 -> 252.0	MRM	0-25	5	Positive
ADP	6.9	428	136.1	21	428.0 -> 136.1	MRM	0-25	5	Positive
ADP ribose	6.02	560.1	136.2	21	560.1 -> 136.2	MRM	0-25	5	Positive
Agmatine	7.19	131.1	71.9	17	131.1 -> 71.9	MRM	0-25	5	Positive
Alanine	6.14	90.1	44	9	90.1 -> 44.0	MRM	0-25	5	Positive
Allopurinol	2.07	137.1	54.2	29	137.1 -> 54.2	MRM	0-25	5	Positive
Amiloride	4.192	230.1	171	13	230.1 -> 171.0	MRM	0-25	5	Positive
Amino valerate	6.822	118.1	100.9	9	118.1 -> 100.9	MRM	0-25	5	Positive
AMP	6.544	348.1	136.2	21	348.1 -> 136.2	MRM	0-25	5	Positive
Anthranilic acid	1.4	138.1	120	9	138.1 -> 120.0	MRM	0-25	5	Positive
Arginine	13.2	175.1	70	25	175.1 -> 70.0	MRM	0-25	5	Positive
Asparagine	6.813	133.1	73.9	13	133.1 -> 73.9	MRM	0-25	5	Positive
Aspartate	6.471	134.1	73.9	13	134.1 -> 73.9	MRM	0-25	5	Positive
ATP	7.3	508	136	45	508.0 -> 136.0	MRM	0-25	5	Positive
Betaine	4.791	118.1	58	29	118.1 -> 58.0	MRM	0-25	5	Positive
Biotin	3.955	245.1	227	9	245.1 -> 227.0	MRM	0-25	5	Positive
Cadaverine	6.506	103.1	85.9	5	103.1 -> 85.9	MRM	0-25	5	Positive
Caffeine	1.447	195.1	138	17	195.1 -> 138.0	MRM	0-25	5	Positive
Carnitine	6.337	162.1	43	25	162.1 -> 43.0	MRM	0-25	5	Positive
Carnosine	7.655	227.1	110	21	227.1 -> 110.0	MRM	0-25	5	Positive
cGMP	4.63	346.1	152	21	346.1 -> 152.0	MRM	0-25	5	Positive
Choline	6.2	104.1	58	33	104.1 -> 58.0	MRM	0-25	5	Positive
Citrulline	7.02	176.1	69.9	25	176.1 -> 69.9	MRM	0-25	5	Positive
Creatine	6.204	132.1	44	21	132.1 -> 44.0	MRM	0-25	5	Positive
Creatinine	2.988	114.1	44.1	21	114.1 -> 44.1	MRM	0-25	5	Positive
Cystamine	9.759	153.1	107.7	5	153.1 -> 107.7	MRM	0-25	5	Positive
Cysteine	13.454	122	80.9	13	122.0 -> 80.9	MRM	0-25	5	Positive
Cystine	7.98	241	74	21	241.0 -> 74.0	MRM	0-25	5	Positive
Cytidine	4.229	244.1	112	9	244.1 -> 112.0	MRM	0-25	5	Positive
Cytosine	3.445	112.1	94.9	21	112.1 -> 94.9	MRM	0-25	5	Positive
DCDP	6.922	388	112	17	388.0 -> 112.0	MRM	0-25	5	Positive
DCTP	7.5	468	111.9	17	468.0 -> 111.9	MRM	0-25	5	Positive
Decanoylcarnitine	2.332	316.3	84.9	25	316.3 -> 84.9	MRM	0-25	5	Positive
Dihydrofolic acid	6.783	444.2	297.1	17	444.2 -> 297.1	MRM	0-25	5	Positive
Dihydroxyacetone	1.734	91	91		91.0 -> 91.0	MRM	0-25	5	Positive
Dimethylarginine	10.863	203.2	70	21	203.2 -> 70.0	MRM	0-25	5	Positive
DOPA	5.838	198.1	152.1	5	198.1 -> 152.1	MRM	0-25	5	Positive
Dopamine	4.015	154.1	137	9	154.1 -> 137.0	MRM	0-25	5	Positive
dTMP	6.033	323.1	80.8	21	323.1 -> 80.8	MRM	0-25	5	Positive
dUTP	7	469	80.9	13	469.0 -> 80.9	MRM	0-25	5	Positive
Epinephrine	5.366	184.1	166.1	5	184.1 -> 166.1	MRM	0-25	5	Positive
Folic acid	6.806	442.2	295	25	442.2 -> 295.0	MRM	0-25	5	Positive
Folinic acid	1.464	474.2	327.1	17	474.2 -> 327.1	MRM	0-25	5	Positive
GDP	7.255	444	152.1	33	444.0 -> 152.1	MRM	0-25	5	Positive
Glucosamine	6.791	180.1	162	5	180.1 -> 162.0	MRM	0-25	5	Positive
Glucosamine 6-phosphate	5.7	260.1	126.1	9	260.1 -> 126.1	MRM	0-25	5	Positive
Glutamic acid	6.39	148.1	84	17	148.1 -> 84.0	MRM	0-25	5	Positive
Glutamine	6.673	147.1	84	17	147.1 -> 84.0	MRM	0-25	5	Positive
Glutathione oxidized	7.99	613.2	484	17	613.2 -> 484.0	MRM	0-25	5	Positive
Glutathione reduced	6.823	308.1	84.1	25	308.1 -> 84.1	MRM	0-25	5	Positive
Glycine	6.598	76	30.1	13	76.0 -> 30.1	MRM	0-25	5	Positive
Glycocyamine	6.344	118.1	42.9	45	118.1 -> 42.9	MRM	0-25	5	Positive
Glycylproline	6.701	173.1	116.1	13	173.1 -> 116.1	MRM	0-25	5	Positive
Guanine	4.009	152.1	135.1	21	152.1 -> 135.1	MRM	0-25	5	Positive
Guanosine	4.616	284.1	152.1	13	284.1 -> 152.1	MRM	0-25	5	Positive
HIAA	4.144	192.1	146.1	13	192.1 -> 146.1	MRM	0-25	5	Positive
Hippuric acid	2.499	180.1	104.9	13	180.1 -> 104.9	MRM	0-25	5	Positive
Histamine	8	112.1	95	17	112.1 -> 95.0	MRM	0-25	5	Positive
Histidine	9	156.1	110.1	13	156.1 -> 110.1	MRM	0-25	5	Positive
Homocysteine	8.604	223.1	88	29	223.1 -> 88.0	MRM	0-25	5	Positive
Homoserine/Threonine	6.343	120.1	73.9	9	120.1 -> 73.9	MRM	0-25	5	Positive
Hydroxybutyryl coenzyme A	6.954	854.2	347.1	37	854.2 -> 347.1	MRM	0-25	5	Positive
Hydroxyproline	6.113	132.1	85.9	17	132.1 -> 85.9	MRM	0-25	5	Positive
Hypoxanthine	2.938	137.1	54.8	33	137.1 -> 54.8	MRM	0-25	5	Positive
Imidazole	1.826	69.1	42	21	69.1 -> 42.0	MRM	0-25	5	Positive
Indole	5.385	118.1	85.8	13	118.1 -> 85.8	MRM	0-25	5	Positive
Indole-3-acetic acid	6.193	176.1	158.1	13	176.1 -> 158.1	MRM	0-25	5	Positive
Indole-3-lactic acid	4.453	206.1	118.1	25	206.1 -> 118.1	MRM	0-25	5	Positive
Indole-3-pyruvic acid	12.162	204.1	163.2	5	204.1 -> 163.2	MRM	0-25	5	Positive
Inosine	3.794	269.1	137	21	269.1 -> 137.0	MRM	0-25	5	Positive
Isobutyryl-CoA	7	838.2	331.2	37	838.2 -> 331.2	MRM	0-25	5	Positive
Isoleucine	4.697	132.1	86	9	132.1 -> 86.0	MRM	0-25	5	Positive
Isovalerylglycine	2.889	160.1	57	17	160.1 -> 57.0	MRM	0-25	5	Positive
Kynurenic acid	2.338	190.1	144	25	190.1 -> 144.0	MRM	0-25	5	Positive
Kynurenine	4.483	209.1	192	5	209.1 -> 192.0	MRM	0-25	5	Positive
L-Alloisoleucine/Leucine/Norleucine	4.468	132.1	86	9	132.1 -> 86.0	MRM	0-25	5	Positive
Lysine	13.2	147.1	83.9	21	147.1 -> 83.9	MRM	0-25	5	Positive
Melatonin	1.307	233.1	174	13	233.1 -> 174.0	MRM	0-25	5	Positive
Metanephrine	3.959	198.1	180.1	5	198.1 -> 180.1	MRM	0-25	5	Positive
Methionine	4.923	150.1	103.9	9	150.1 -> 103.9	MRM	0-25	5	Positive
Methylguanidine	5.73	74.1	57	13	74.1 -> 57.0	MRM	0-25	5	Positive
Methylhistamine	4.879	126.1	109.1	13	126.1 -> 109.1	MRM	0-25	5	Positive
N,N-Dicyclohexylurea	1.239	225.2	100.1	13	225.2 -> 100.1	MRM	0-25	5	Positive
N-Acetyl-D-galactosamine	4.387	222.1	204.1		222.1 -> 204.1	MRM	0-25	5	Positive
N-Acetyl-D-Glucosamine	4.542	222.1	138.2		222.1 -> 138.2	MRM	0-25	5	Positive
N-Acetylethanolamine	1.915	104.1	61.8	5	104.1 -> 61.8	MRM	0-25	5	Positive
N-Acetylneuraminic acid	5.871	310.1	274	5	310.1 -> 274.0	MRM	0-25	5	Positive
NAD	6.987	664.1	136	41	664.1 -> 136.0	MRM	0-25	5	Positive
NADH	5.7	666.1	348.1	41	666.1 -> 348.1	MRM	0-25	5	Positive
NADP	7.43	745.1	604.1		745.1 -> 604.1	MRM	0-25	5	Positive
NADPH	6.5	746.1	746.1		746.1 -> 746.1	MRM	0-25	5	Positive
Neopterin	5.621	254.1	206	21	254.1 -> 206.0	MRM	0-25	5	Positive
Nicotinamide	1.746	123.1	79.8	25	123.1 -> 79.8	MRM	0-25	5	Positive
Nicotinic acid	3.887	124	77.9	21	124.0 -> 77.9	MRM	0-25	5	Positive
Nicotinuric acid	4.234	181.1	134.8	17	181.1 -> 134.8	MRM	0-25	5	Positive
Normetanephrine	4.462	184.1	166.1	5	184.1 -> 166.1	MRM	0-25	5	Positive
Norvaline	5.019	118.1	72	5	118.1 -> 72.0	MRM	0-25	5	Positive
Ornithine	13	133.1	70	21	133.1 -> 70.0	MRM	0-25	5	Positive
Pantothenic acid	4.071	220.1	90	9	220.1 -> 90.0	MRM	0-25	5	Positive
Phenylalanine	4.373	166.1	120.2	17	166.1 -> 120.2	MRM	0-25	5	Positive
Phenylbutazone	1.03	309.2	76.9	45	309.2 -> 76.9	MRM	0-25	5	Positive
Phosphocreatine	1.674	212.1	45	17	212.1 -> 45.0	MRM	0-25	5	Positive
Picolinic acid	5.315	124	77.7	25	124.0 -> 77.7	MRM	0-25	5	Positive
Pipecolinic acid	5.405	130.1	84	13	130.1 -> 84.0	MRM	0-25	5	Positive
Proline	5.408	116.1	70	13	116.1 -> 70.0	MRM	0-25	5	Positive
Propranolol	2.516	260.2	116	17	260.2 -> 116.0	MRM	0-25	5	Positive
Putrescine	6.118	89.1	72	9	89.1 -> 72.0	MRM	0-25	5	Positive
Pyridoxine	2.1	170.1	134.1	17	170.1 -> 134.1	MRM	0-25	5	Positive
Pyroglutamic acid	4.675	130.1	83.8	9	130.1 -> 83.8	MRM	0-25	5	Positive
Quinolinic acid	5.263	168	150	5	168.0 -> 150.0	MRM	0-25	5	Positive
SAICAR	6.947	455.1	110	9	455.1 -> 110.0	MRM	0-25	5	Positive
Sarcosine	6.184	90.1	44.1	9	90.1 -> 44.1	MRM	0-25	5	Positive
Serine	6.824	106.1	60	9	106.1 -> 60.0	MRM	0-25	5	Positive
Serotonin	4.326	177.1	160	9	177.1 -> 160.0	MRM	0-25	5	Positive
Siacar	6.947	455.1	110		455.1 -> 110.0	MRM	0-25	5	Positive
Spermidine	6.499	146.2	72	17	146.2 -> 72.0	MRM	0-25	5	Positive
Taurine	5.223	126	44.1	17	126.0 -> 44.1	MRM	0-25	5	Positive
Tetracaine	1.534	265.2	176	17	265.2 -> 176.0	MRM	0-25	5	Positive
Threonine	6.343	120.1	73.9	17	120.1 -> 73.9	MRM	0-25	5	Positive
TMAO	6.187	76.1	58	21	76.1 -> 58.0	MRM	0-25	5	Positive
Tryptamine	3.433	161.1	144	9	161.1 -> 144.0	MRM	0-25	5	Positive
Tryptophan	4.437	205.1	187.9	5	205.1 -> 187.9	MRM	0-25	5	Positive
Tyrosine	5.284	182.1	90.9	33	182.1 -> 90.9	MRM	0-25	5	Positive
UDP-GlcNAc	6.21	608.1	204.3	9	608.1 -> 204.3	MRM	0-25	5	Positive
Uracil	8.707	113	71.6	25	113.0 -> 71.6	MRM	0-25	5	Positive
Urate	4.768	169	141	13	169.0 -> 141.0	MRM	0-25	5	Positive
Uridine	2.95	245.1	113	5	245.1 -> 113.0	MRM	0-25	5	Positive
Urocanic acid	4.444	139.1	92.9	21	139.1 -> 92.9	MRM	0-25	5	Positive
Valine	5.224	118.1	72	5	118.1 -> 72.0	MRM	0-25	5	Positive
Xanthine	3.415	153	109.9	21	153.0 -> 109.9	MRM	0-25	5	Positive
Xanthosine	4.844	285.1	153	9	285.1 -> 153.0	MRM	0-25	5	Positive
Xanthurenic acid	2	206.1	131.9	29	206.1 -> 131.9	MRM	0-25	5	Positive
METABOLITES_END
#END