#METABOLOMICS WORKBENCH czheng28_20230905_170344 DATATRACK_ID:4283 STUDY_ID:ST002869 ANALYSIS_ID:AN004703 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                      	NEGATIVE
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
2,3-Dihydroxybenzoic acid	12260.63	3439.37	19566.41	4784.16	823.79	401.87	843.76	21856.91	39302.84	2045.49	15664.40	1683.34	1141.43	5129.32	2625.48	1376.05	14406.18	3382.01	5704.02	42700.93	1182.97	15509.09	39586.53	12878.95	14933.28
2-Furoic acid	24.11	144.19	136.54	17.54	15.42	51.33	5.43	293.99	39.39	75.64	20.37	17.74	93.64	188.39	33.94	87.56	30.45	13.10	72.59	20.96	36.58	88.01	154.47	51.10	201.17
2HG	9237.70	6863.86	3900.51	3897.52	3739.43	3326.56	1925.24	3283.08	4385.58	8147.16	8898.75	8393.76	1807.84	4171.20	5207.15	3170.46	2912.42	7544.63	3631.67	6125.93	8449.48	10851.44	5734.98	4832.64	4347.76
2-Hydroxybenzoic acid	8597.47	8317.20	20112.35	3794.13	8871.52	6102.84	2491.93	6848.64	9203.48	13865.47	15330.60	10828.97	6947.69	8545.25	7734.12	6366.39	9327.31	10665.45	7860.10	14999.81	20257.74	8860.01	15923.14	8996.18	11151.60
2-hydroxybutyric acid/Malonic acid	337.59	49.26	789.01	856.07	347.80	1178.18	211.27	222.46	319.99	804.62	2491.92	139.57	291.36	446.27	273.75	190.37	334.49	689.64	985.52	418.10	205.09	983.67	917.91	673.74	668.67
2-Hydroxyphenylacetic acid/3-Hydroxyphenylacetic acid	7131.66	2788.04	11022.49	5730.94	2816.13	3337.13	2999.35	11390.81	21416.43	3531.74	10277.18	2846.29	3181.72	4953.42	4148.39	2339.90	8829.11	3312.50	7454.60	23452.25	3073.25	9281.90	24326.08	289754.37	10522.19
2-Ketobutyric acid	18.37	58.55	36.08	135.72	239.01	139.71	123.88	23.12	24.98	126.31	61.27	88.76	142.74	66.31	191.85	90.42	198.08	57.53	750.01	230.04	68.61	119.04	85.52	49.73	151.97
2-Methylbutyric acid/Valeric acid	14365.94	13600.11	29006.75	17318.62	16047.41	19718.71	13191.25	35672.68	27505.04	23951.83	31569.28	23161.57	21538.61	15946.61	20552.13	18897.16	32086.06	23915.93	20863.45	35795.88	19473.70	28161.31	30059.52	20501.07	44863.02
2-Methylglutaric acid	2086.70	7937.85	643.79	251.53	795.58	202.54	343.72	360.46	10200.20	14460.11	633.63	991.59	497.15	453.29	6108.34	507.71	750.75	20356.36	834.40	10132.50	17999.99	1279.74	12669.93	1426.43	5172.27
3-Hexenedioic acid	4087.18	6773.61	8552.07	8391.69	12454.42	10057.67	10605.88	12149.00	7770.74	8431.93	7955.95	9163.48	13597.88	13333.48	11189.72	14872.83	11269.66	11231.62	11432.93	10528.27	9904.03	7611.91	7880.42	9300.53	13390.68
3-hydroxybutyric acid	148.37	252.41	95.49	60.48	93.34	65.42	34.48	14.65	74.54	106.16	21.46	141.28	156.91	118.78	254.93	50.99	58.29	74.26	15.31	268.56	231.40	141.45	42.88	112.55	42.79
3-Methyl-2-oxovaleric acid	19856.33	20041.73	30062.14	16833.67	22111.36	25995.52	24010.06	41404.76	31607.99	26396.70	32069.25	31206.29	27112.16	26668.97	37042.87	24108.93	44558.78	27541.27	34835.52	26498.04	32452.20	27789.63	34356.72	20941.18	45991.49
3-Methyladipic acid	236.21	7823.24	328.56	131.75	102.03	78.36	189.69	2047.34	88.39	3839.42	239.80	6392.29	110.95	114.41	221.02	298.39	208.73	7594.82	279.91	199.40	6199.63	2766.70	295.10	464.94	3715.49
3-Phenyllactic acid	50.47	40.35	191.02	115.57	63.00	61.00	39.06	64.81	532.07	158.99	272.28	118.10		291.80	206.16	40.00	605.25	193.66	57.86	381.15	165.23	37.64	145.76	52.87	146.91
3-Phosphoglyceric acid	30.74	65.47	100.15	31.04	54.92	139.34	22.88	10.99	57.96	33.34	47.12		117.22	47.00	70.54	54.79	76.24	140.18	107.29	58.31	46.34	154.61	51.44	80.18	153.26
4-Hydroxy-3-methylbenzoic acid	259.76	50.51	97.69	39.83	66.61	158.32	58.15	606.80	263.35	198.99	71.57	30.26	60.61	68.35	51.39	66.60	160.07	244.30	276.00	198.96	78.57	119.42	159.89	69414.36	317.94
4-Hydroxybenzaldehyde	796.48	39.15	795.06	428.77	317.46	238.99	346.15	1055.15	1137.34	650.90	1786.59	1188.54	1013.62	416.43	1563.45	1532.03	524.95	628.33	383.86	1712.93	511.19	976.83	1141.67	343.97	212.24
4-Hydroxybenzoic acid	14383.39	7736.89	6925.34	5000.30	6926.66	8524.05	3077.41	5404.89	5658.61	9773.95	5059.64	13777.36	4720.26	4580.62	12735.47	5970.49	7334.46	12809.56	9525.81	3924.44	6409.12	4136.92	5561.77	3530.32	6877.96
4-Hydroxyphenylacetic acid/Mandelic acid	328.51	190.54	261.39	652.84	125.60	130.00	289.27	2252.69	2962.70	90.88	222.34	204.25	249.26	1473.57	1573.40	58.06	267.82	152.06	334.60	8284.91	161.88	5112.10	456.93	112449.42	5189.28
4-Hydroxyphenylpyruvic acid	7982.33	1710.92	24383.73	8389.53	1106.70	1819.30	1654.33	24042.21	42934.31	2792.98	12559.05	1244.78	1323.55	8225.28	2836.44	2344.81	26281.39	1753.10	8051.11	50934.77	2072.34	9940.46	45876.97	2122.56	31260.14
4-Methoxyphenylacetic acid	298.25	95.05	29.88	7.23	95.31	10.20	18.61	14.99	101.85		74.97	1.89		65.62	148.32	1.91	55.73		67.24	198.74	54.55	198.27	345.36	64.74	89.67
4-Methyl-2-oxopentanoic acid/Ketoleucine/Ketoisoleucine	10715.67	11863.88	11970.04	10779.69	19864.35	23817.65	8779.75	16874.40	11467.67	21377.51	10207.38	20488.98	8869.71	10939.44	28521.23	11207.51	16356.80	27431.94	11143.93	12031.83	22719.12	14769.82	11389.90	10552.12	14316.52
4-Methylvaleric acid/Hexanoic acid	36957.05	40808.17	55443.38	32950.73	45900.62	36977.24	47294.83	65706.72	37438.20	47196.42	48456.61	39034.76	63575.59	45163.20	55375.00	43007.97	57793.33	38584.50	50105.04	41764.38	62264.65	43641.08	53280.08	57895.20	84005.16
6-Phosphogluconic acid	421.46	633.80			457.50			762.87				967.37								986.72	562.92	835.50	701.92	285.99	673.02
9-Octadecynoic acid	441758.06	130199.21	550526.32	431026.36	115633.11	120663.05	130062.03	569820.71	699321.40	167318.96	409271.92	208414.12	140424.34	342552.29	234110.56	197750.31	546564.90	164644.84	555771.67	707006.52	122439.21	311472.84	662955.10	71540.27	640074.70
13C3-Lactate	762308.72	826430.00	1363695.34	1447209.23	811144.95	1610907.61	1776193.35	1686306.49	953729.17	1200246.67	1191289.91	1214535.92	1821320.84	1850548.59	1936850.18	1862531.12	1769014.82	1163663.34	1977990.67	1189318.78	1251978.90	1182727.78	1176102.05	1340250.62	2026352.04
Acetoacetate				144.03				268.30								320.35					123.19				339.66
Aconitic acid	187.38	130.31	138.18	169.89	59.23	216.58	55.06	73.37	52.84	88.42	100.70	182.83	150.13	155.67	111.76	64.46	398.64	104.50	378.34	277.55	72.81	149.11	52.58	127.45	35.79
Adipic acid	1277.02	2076.69	1685.14	933.97	1936.94	1904.24	1635.14	1459.02	3077.83	1448.76	1677.77	2119.56	1201.96	1997.57	1350.64	1996.48	828.96	1481.80	3662.77	3044.57	1792.86	1851.78	2852.16	1286.64	2298.66
Adonitol	81.97	57.82	153.60	67.97	41.46	173.75	53.42	164.44	142.01	88.11	72.90	201.20	29.62	57.81	188.62	65.35	69.37	71.64	95.21	84.90	65.45	38.84	28.36	17.66	29.77
alpha-Ketoisovaleric acid/Maleic acid	18047.25	36120.68	33860.94	16328.26	25314.55	30610.86	16534.77	51799.90	16082.89	43762.72	25878.33	29530.08	21671.42	28769.42	37044.69	18211.94	40493.86	39329.33	19027.94	17542.72	33880.95	23303.04	23777.79	26429.61	40771.60
alpha-KG	17642.02	26162.28	5800.54	8362.02	9829.37	8597.87	7732.36	7041.61	13200.88	25595.09	24468.69	32175.44	5772.93	11765.03	10145.38	10560.14	9647.52	25059.91	10413.92	13010.18	34036.05	18151.60	19390.31	19290.16	12306.38
Azelaic acid	18682.11	8349.84	27773.08	15680.55	7077.90	10239.47	2419.21	22501.99	33069.62	8898.09	19059.98	11346.12	2825.32	15885.98	18435.02	5914.96	26354.67	19617.15	17756.61	37789.43	12874.87	30151.30	41315.96	7236.72	24845.71
belta-Hydroxyisovaleric acid	39.20	58.42	64.58	8.65	17.22	78.00	41.37	111.75	54.26	28.64	86.50	32.62	45.30	21.31	80.48	23.96	57.40	67.55	53.10	52.58	29.97	35.26	23.95	70.52	20.03
Benzoic acid	1687.02	2403.70	3916.48	4709.83	6290.51	6444.58	4205.59	5431.39	2442.14	5313.05	4278.18	3932.65	4288.38	3948.82	8907.88	6157.01	6581.44	2958.39	4593.78	3952.26	5975.54	3344.13	4149.32	2882.21	7060.78
Capric acid	55432.16	67831.43	147251.56	130705.96	98938.60	122420.22	201313.44	167689.11	166715.95	102434.05	79806.20	98567.81	152111.88	106692.73	108289.67	160687.80	157800.56	88938.29	118875.25	148077.00	76379.91	89948.85	141992.57	54717.34	170822.07
Caprylic acid	95545.44	84153.92	128143.00	100138.34	131513.25	156425.09	124429.61	198386.07	123134.47	150478.95	138737.26	127658.61	170046.75	164195.50	188151.40	140004.08	180963.72	116710.81	171743.84	132427.58	144834.18	105732.77	134512.59	103057.36	204274.68
Citraconic acid	7691.63	10058.42	8889.23	8122.96	13754.39	17917.58	6168.02	12189.45	10405.60	13614.88	10216.60	17904.47	8847.70	10666.83	23001.87	8475.69	13639.57	19801.90	7731.84	10861.87	15680.19	12023.16	9248.91	9354.06	11764.41
Citrate	64.16	374.36	83.15	268.79	160.06	1814.39	113.34	175.04	270.60	295.19	190.42	1701.58	183.70	90.06	218.34	79.87	354.60	143.02	343.98	53.46	180.51	135.74	166.81	170.28	53.97
D-(+)-Cellobiose	366.05	94.33	27.57	52.11	184.40	42.93	61.96	20.76	26.03	1997.49	99.09	69.42	117.84	105.58	182.83	148.22	117.16	576.55	254.96	97.39	404.07	143.08	70.83	96.30	65.98
D-Galacturonic acid	26.46	186.55	42.66	22.55	31.29	261.58	49.93	60.43	64.73	170.24	35.57	49.42	17.12	65.63	305.28	40.99	210.06	21.42	75.44	42.83	9.46	120.84	144.86	112.91	77.49
D-Mannitol	342.44	299.46	35.84	240.16	137.46	55.79	34.51	209.18	13.49	857.90	159.61	193.75	67.12	86.49	306.24	35.69	194.95	518.86	88.74	38.18	503.88	123.09	51.01	263.62	75.52
D-Mannose 6-Phosphate (disodium salt hydrate)	210.38	266.28	661.52	185.58	1756.63	636.25	460.51	199.41	208.59	290.89	351.64	232.96	368.42	349.02	245.09	522.93	760.82	52.20	115.57	248.42	131.26		391.40	254.17	672.92
Dulcitol	759.69	2092.24	2340.86	1555.83	3185.96	1227.68	2560.95	2745.71	1124.29	2639.32	2053.89	1931.06	1995.79	3738.59	3112.68	2859.40	1654.05	3027.27	2139.04	1346.96	2290.43	2034.92	2202.50	1768.82	1556.73
DUMP	4.60	2.22	82.36	2.33	1.45		31.23		1.04	80.34	2.22	55.37		1.54	1.28			89.79	4.23	60.05	42.92	72.41	80.23	63.97	2.56
D-Xylonic Acid (Lithium Salt)	631.74	795.72	589.85	498.97	164.55	460.84	239.04	484.63	1116.42	404.20	875.24	1422.78	520.73	713.12	1331.17	563.28	657.63	1255.94	363.41	1053.85	67.12	1585.11	526.47	637.83	288.44
Erythrose	28.29	88.41	41.51	115.85	52.65	6.02	46.00	63.65	17.04	37.73	59.09	28.42	64.05	42.15	56.97	49.21	28.29	25.20	70.86	23.29	53.64	35.83	71.08	128.94	67.28
Ethylmalonic acid	45.34	19.39	75.04	83.86	48.88	115.20	81.05	721.49	34.75	4.71	53.97	25.34	141.99	78.59	78.97	67.32	29.91	28.55	40.62	53.67	57.39	64.82	74.72	47.52	639.68
F6P/G6P	1025.14	204.33	136.61	410.56	310.05	300.31	223.70	442.51	244.64	675.21	98.03	557.81	363.41	873.07	387.58	202.87	156.38	181.89	367.98	333.74	417.75	123.95	166.66	190.61	255.94
F16BP	236.03	89.96	252.86	129.55	101.41	55.06	268.46	70.84	168.63	60.76	94.47	32.97	75.29	406.01	108.86	69.35	313.05	32.01	320.51	41.55	290.54	460.33	82.41	128.02	469.31
Ferulic acid	219.83	36.39	178.74	52.77	4.38		0.63	228.63	352.91	61.74	55.68	1.53		269.42	58.59	56.48	138.32	74.39	146.92	180.62	2.24	90.77	31.33	85.18	160.65
Fructose/Galactose	61.77	466.24	387.52	443.21	45.27	192.34	114.52	107.06	254.35	25887.61	94.91	295.69	298.65	389.91	582.79	119.90	206.64	488.88	813.89	70.15	88.04	349.27	56.06	355.58	119.73
Fumarate	427.45	4039.65	659.10	385.65	198.73	1836.14	667.98	2471.37	2079.28	19197.95	466.27	3132.40	392.88	1574.26	19022.45	683.53	385.86	15603.80	5592.77	353.93	6227.33	2080.94	3332.20	779.13	9553.79
G1P	227.96	139.34	173.06	434.22	1385.96	1080.03	522.96	100.13	290.16	436.23	213.66	417.12	3918.19	2772.40	68.36	135.16	338.70	605.86	1180.62	504.45	393.56	122.36	77.41	275.67	631.36
G16BP	206.90	71.66	215.24	55.80	41.93	125.90	68.00	187.57	23.64	62.89	71.08	67.49	73.08	131.45	235.22	161.99	14.07	76.81	56.68	58.27	43.44	70.90	79.29	133.85	15.77
GA3P	122.03	132.34	69.65	38.09	62.73	118.25	116.19	94.38	39.95	141.65	60.48	195.57	77.95	46.76	32.53	65.26	55.04	202.26	57.94	65.97	49.81	133.32	38.08	57.87	77.99
Galactinol Dihydrate	3.85	76.44	1.61	74.19	11.50	2.02	2.17	0.76	1.61	1.34	0.98		42.54	31.96	141.58	0.41	17.24		54.08		46.59	8.75	11.75	83.11	7.25
Galactonic acid	15851.51	20033.35	22318.28	26228.19	22023.42	26062.46	29658.57	21472.04	34974.13	30274.49	34418.43	35015.98	33631.67	37636.23	35029.70	29171.21	31888.59	30498.55	41483.30	38604.78	32422.94	44084.04	37971.29	41635.96	34821.58
Gentisic acid	55.34	208.74	9.14	40.29	62.69	66.95	38.79	104.76	150.53	111.45	5.96	68.56	73.79	149.99	2.91	137.52	45.37	84.65	87.28	155.59	28.92	75.46	83.57	10405.66	71.01
Gibberellic acid	66.42	121.58	175.98	71.82	3.68	31.51	1.92	289.78	55.52	289.40	97.01	49.20	16.29				238.53	82.89	76.76	159.26	97.43	165.52	217.66	37.27	66.46
Gluconic acid	35.13	16.62	167.74	259.09	74.57	59.44	33.41	131.92	55.14	236.24	41.74	1009.75	116.26	96.40	386.86	22.77	238.94	1244.23	91.66	93.81	103.71	282.79	72.99	173.21	20.86
Glucose	379.20	201.31	562.15	182.61	335.10	518.27	27.61	301.36	148.88	15160.14	57.38	668.71	132.16	996.13	541.80	98.61	208.75	180.64	814.42	128.90	308.35	530.45	105.61	1382.48	395.26
Glucuronic acid	1.02	58.06	3.05	99.32	12.85	122.88	54.84	76.68	1.96	77.63	35.55	1.12	69.70	125.21	2.22	66.96	86.57	33.05	27.33	88.90	95.13	24.84	75.75	33.71	76.03
Glutaconic acid	11911.06	3369.78	14631.48	5611.45	3144.52	3552.14	2058.83	13068.48	29596.87	4064.83	13014.05	4874.00	2539.94	6244.46	4219.03	3698.39	14658.76	4196.12	7914.02	30747.67	3341.07	13680.61	29194.15	3818.82	14920.53
Glutaric acid	81.43	252.05	152.48	213.40	457.28	293.07	8097.04	65.63	653.46	58.15	222.66	57.47	16829.70	455.84	477.13	11161.38	56.56	42.38	451.87	52.51	433.44	380.60	176.25	622.59	375.64
Glyceric acid	141.37	326.62	70.23	72.39	40.88	86.94	258.37	185.53	466.37	248.23	383.19	454.67	160.12	707.79	74.96	186.57	1122.99	220.52	3276.14	108.48	306.05	150.85	59.41	179.05	90.75
Glycolic acid	33.82	51.44	48.26	36.08	78.65	30.41	423.93	398.14	70.62	344.90	133.03	144.61	463.79	69.21	55.67	195.87	28.32	95.59	63.55	55.61	89.08	370.00	150.92	97.88	93.20
Glyoxylic acid	92.81	320.52	56.03	45.50	111.63	147.42	66.66	82.10	132.02	341.36	167.43	352.79	92.39	81.05	223.19	67.11	251.34	129.49	120.85	117.70	429.54	286.94	198.27	324.45	193.30
Heptadecanoic acid	162848.44	90651.85	306302.06	152274.17	76337.88	88899.31	227753.30	263062.46	296082.17	127600.42	154763.57	111921.90	195534.09	143127.56	170047.56	226817.26	325110.82	51868.57	204744.42	262197.65	62030.90	128898.33	323881.24	38286.08	306527.80
Homogentisic acid	20.32	131.45	22.62	42.59	48.76	58.89	27.07	121.73	206.51	65.44	81.60	77.02	24.22	67.56	60.14	13.28	60.90	93.17	74.51	468.62	78.22	39.31	32.58	78.95	172.47
Homovanillic acid	140.33	59.66	437.43	39.51	129.37	70.45	28.60	555.30	817.97	56.01	975.29	114.77	219.25	61.68	82.37	69.22	449.93	283.57	514.48	1852.92	67.05	379.56	578.19	58.27	393.06
Isobutyric acid	226.45	420.02	721.99	386.44	208.24	204.96	42.23	1119.04	145.02	233.61	422.80	272.72	685.76	415.32	400.84	108.84	261.55	381.37	1191.15	362.78	542.62	159.55	130.25	85.70	1939.30
IsoCitrate	551.44	853.59	995.77	2177.72	683.89	1849.36	695.92	680.03	1812.90	1687.47	2270.84	1750.66	416.20	1605.28	1122.09	555.63	618.71	1815.46	1699.45	802.22	1771.96	2390.51	1977.13	93.22	824.77
Isovaleric acid	61292.89	63177.25	72065.03	80671.54	84989.54	83114.63	77602.32	88164.58	92230.15	96257.02	92292.37	98343.62	96963.26	95329.76	111480.83	109232.99	113196.27	107769.37	94617.20	107821.42	111728.90	101482.72	104111.57	110094.44	120287.15
L-(-)-Arabitol	71.83	114.95	35.31	81.02	133.79	256.80	130.11	71.58	49.76	60.30	124.92	15.47	30.50	66.19	294.40	83.65	189.27	180.84	53.96	72.08	273.67	33.36	7.50	156.62	95.37
L-(+)-Arabinose	50.67	137.17	114.15	258.46	104.38	7.31	245.04	184.24	48.98	22.99	52.20	98.61	70.03	104.39	91.98	14.73	46.44	76.32	365.25	253.01	120.59	51.34	135.50	25.77	25.85
Lactate	7523.76	9158.75	12523.23	9944.28	21438.87	13644.58	8072.24	11374.53	10060.02	20804.08	9197.84	12057.18	11578.66	15336.75	25782.43	14711.22	17176.46	11177.16	13589.26	7854.32	9221.55	6451.11	9420.07	9879.00	15571.97
Lactose	371.40	217.83	28.97	49.91	177.53	40.56	59.79	21.68	60.73	1935.24	83.56	225.20	43.71	102.96	184.23	143.56	71.21	581.45	181.32	103.62	290.06	141.35	3.94	95.88	162.92
L-Ascorbic acid		94.84	169.05	87.50	61.56	92.68	67.06	187.78			111.02		59.59	91.96	240.05	143.23			203.41						
Lauric acid	151806.49	62455.80	256613.21	141671.48	88631.58	169043.20	212510.23	280659.03	440113.86	126811.79	177267.02	98849.80	185031.38	147650.68	115827.21	251734.64	313737.39	80926.81	162674.47	345910.54	96514.06	159190.37	406949.33	136644.79	397610.61
Leucic acid	469.67	28.02	110.47	264.11	42.68	85.75	13.53	87.74	68.73	37.14	172.73	65.83	141.07	59.11	32.44	44.56	77.47	41.04	75.01	76.73	81.54	284.63	10.66	159.65	158.50
Levulinic acid	50.64	53.43	4811.69	9792.40	5384.46	6478.68	6097.31	7182.95	149.18	388.24	639.01	920.60	211.88	559.29	853.81	513.01	14886.28	219.32	6741.49	12.07	5837.72	3544.48	6000.17	5549.43	336.44
Malate	2409.65	4445.37	7080.01	5179.53	5825.58	5924.84	5864.16	6766.34	7447.19	13250.74	8081.59	122125.97	7655.63	9426.58	11719.77	8850.15	8807.93	119333.36	9856.19	10919.37	133035.40	10518.12	10637.59	6750.03	5877.13
malonic acid	577.95	278.99	201.78	1303.67	311.30	443.71	796.50	247.60	432.86	2016.03	1009.79	404.45	203.47	2006.94	373.62	140.23	1138.88	865.58	633.17	1856.47	960.76	189.74	870.00	169.72	1025.22
Mannose	2203.61	2384.20	818.33	478.43	1536.83	633.42	2041.71	1994.04	1453.56	4279.09	1283.45	1509.49	2799.58	2334.28	1548.59	1336.00	1715.08	1291.22	1890.47	1358.73	1643.48	2192.80	1672.50	1621.32	1035.44
m-Coumaric acid	3177.55	816.05	6198.66	3056.78	1675.90	3050.68	1427.98	5788.30	8451.78	1999.36	3604.56	1550.14	1042.74	3249.33	2703.42	900.61	7058.85	1417.75	2593.34	13210.88	1509.02	3556.95	9005.97	883.39	6507.94
meso-Tartaric acid				41.63	15.13															79.14					
Methyl alpha-D-glucopyranoside	134.49	96.20	222.13	124.22	64.84	85.48	124.41	89.80	53.70	20.28	80.80	93.95	49.90	42.15	99.97	77.37	159.47	77.09	52.20	340.56	24.79	176.78	237.15	122.62	122.20
Methyl succinate	12.80	1.54	1.80	58.81		76.33	4.53	65.00	80.87	92.28	24.75		88.68		44.78	51.27	82.47	105.42	50.64	43.50		33.61	73.15	32.18	27.53
Methyl-D-mannopyranoside				71.13	312.56	81.05		232.24				57.88	189.27	191.68	162.34	296.74	397.74				72.54				191.29
Methylmalonic acid	122191.33	56896.34	65595.66	47933.56	34115.32	38627.26	11794.98	80049.04	22989.61	63302.18	166956.22	56889.66	18660.24	63193.34	61333.82	22246.39	80472.67	52088.47	65704.75	27861.66	52579.35	170568.86	30171.66	72499.91	88963.57
Mucic acid	75.69	40.49			97.38	48.81	31.87			50.12		130.36	60.76		65.67	69.70		117.00			90.62			10.67	
Muconic acid	81.61	71.18	89.95	282.81	128.17	104.75	191.20	221.84	1503.23	122.51	70.99	86.25	161.16	178.02	102.64	372.38	254.98	99.80	383.22	1396.59	130.03	117.51	610.06		84.10
Myoinositol	8232.27	1911.59	24419.85	8561.10	1960.77	2415.01	1811.94	24103.92	42917.94	2824.08	12717.65	2001.25	1281.33	8192.29	2700.21	2363.36	26112.83	1255.87	8165.04	51023.38	1964.95	10040.69	46090.19	2421.04	31753.22
Myristic acid	435772.50	160813.43	709837.48	279952.59	126508.50	190633.60	316079.75	639762.47	1036879.26	210416.15	440659.25	256458.18	255246.73	281822.09	243365.70	355404.85	646599.24	130947.46	292463.63	1081177.33	147311.99	467520.38	1051012.86	97772.64	660704.65
N-Acetylmuramic Acid	4690.08	1081.74	2597.17	2725.05	1208.35	729.01	948.98	3147.57	13125.97	1476.49	3085.18	703.00	209.81	3918.40	1344.70	584.76	1546.94	1482.60	2573.89	13429.90	449.20	3889.14	12009.59	1534.47	1852.21
Naproxen	78.06	131.39	116.93	51.29		2.80	74.29	1004.14	111.99	100.51	24.22	83.09	103.96	25.18	100.08	102.33	650.99	86.16	224.42	24.96	6.69	77.59	147.04	5.89	2268.53
Nonadecanoic acid	114616.63	155728.14	350581.24	279144.70	125837.82	120543.67	239005.41	313115.65	242200.35	215195.44	113403.08	152163.18	234163.33	173754.88	194379.64	281255.09	296448.05	93291.86	291327.71	174969.78	114784.76	104590.73	265765.60	70850.60	298675.16
Oxaloacetic acid	10.41	69.46	63.11	112.69	86.06	68.19	147.81	56.01		128.01	24.59	26.89	1986.11	85.76	39.76	69.53	75.11	32.09	9.81	93.19	87.93	48.97	66.83	67.33	40.37
Palmitic acid	1950097.65	3523104.59	5565402.05	6462996.49	2670797.77	5451432.17	5332509.52	3227081.31	4430424.28	4512089.95	3305120.47	6264291.40	4961806.87	2820701.73	8744601.44	8268664.83	4502309.10	1487649.10	11262057.64	4240347.11	3662262.54	1267329.62	3503917.99	2011422.66	7663241.14
p-Coumaric acid	3106.59	195.45	4986.13	1183.48	90.60	174.18	76.58	297.11	8483.34	61.83	207.46	243.95	79.62	227.62	148.17	156.40	7103.49	89.22	136.81	13046.58	41.17	452.99	491.74	126.25	5027.09
Pentadecanoic acid	689901.59	239931.49	1154218.33	450320.69	135463.59	255470.59	413209.53	962336.23	1689611.66	297664.21	745431.56	324830.61	467009.98	377743.98	414200.00	599100.11	942347.29	189214.79	531108.82	1736495.57	219494.53	776490.87	1723640.98	103587.26	1070862.98
PEP	28.98	444.25	79.51	131.61	29.93	17.03	43.78	47.44	96.02	59.04	122.61	79.61	46.42	51.09	110.60	41.98	84.05	26.40	33.59	110.71	107.84	60.92	53.76	111.80	159.02
PGE2	617.12	270.59	2137.37	792.49	171.36	139.92	230.69	266.36	2287.67	151.48	801.73	287.68	257.86	730.32	200.74	637.44	1453.15	192.36	298.48	3404.43	451.86	711.46	3116.00	184.01	1464.28
Phenylacetic acid	4626.34	3337.42	13139.89	16055.99	6159.67	14392.99	10141.71	15022.64	8080.70	13588.85	3724.80	3853.53	8308.86	13193.09	12782.90	8872.12	14244.43	5096.69	16423.54	10242.61	7294.25	5979.94	8204.42	7198.12	20645.76
Phenylglyoxylic acid	46.95	74.15	96.85	367.18	641.02	538.20	67.51	451.85	64.81	128.18	49.15	58.13	126.49	562.59	974.45	74.22	542.74	161.02	559.02	61.52	267.82	103.96	190.36	144.19	94.70
Phenylpyruvic acid	191.67	96.70	541.80	535.56	157.93	110.17	82.10	287.94	389.45	129.64	156.58	41.31	98.59	412.62	191.29	72.62	784.80	112.20	338.85	416.55	95.62	111.86	918.36	146.39	782.84
Phthalic acid	83.91	62.53	57.29	87.10	62.96	135.94	115.25	168.13	186.97	98.14	308.38	155.27	247.75	1332.81	132.75	530.04	305.81	206.06	279.25	377.96	156.12	902.89	61.63	52.94	265.81
pregnenolone sulfate	16201.88	3715.35	11546.50	5345.55	7171.75	1418.24	1756.42	2579.83	4324.35	10054.07	3350.77	1975.05	2581.56	3015.70	2919.81	4571.91	5741.84	4590.61	1823.07	4359.48	2569.64	2093.10	2561.39	1110.29	2539.57
Protocatechuic acid	693.10	480.64	7860.08	277.86	451.63	295.54	816.10	1096.56	62012.28	205.78	3603.56	227.44	217.32	297.40	91.40	464.36	899.42	1243.21	313.38	14095.36	1110.02	1164.75	2386.43	24858.48	9218.68
p-Tolylacetic acid/4-Ethylbenzoic acid	6921.26	932.35	12002.52	5130.81	2569.93	4148.90	993.64	13989.35	19727.47	2334.06	8307.86	2312.10	377.04	5883.54	5908.82	595.75	12910.76	2646.86	4932.30	17444.40	2088.91	8437.91	21330.98	1357.73	14959.25
Pyruvate	64.04	27.01	137.03	67.71	270.88	223.56	78.79	15.68	112.03	131.72	86.55	101.48	28.95	67.01	24.11	13.49	68.06	24.64	139.75	78.85	27.44	151.83	50.31	19.46	46.31
R5P	79.08	44.20	285.25	262.97	187.43	266.98	56.12	120.28	177.02	108.55	253.83	122.26	86.95	515.84	201.42	115.48	276.35	220.83	620.17	128.65	144.75	171.83	360.57	195.68	357.46
Raffinose	53.43	184.92	201.38	41.25	107.27	81.29	21.22	400.97	159.56	56.17	169.61	215.56	17.00	34.15	183.58	237.67	53.44	94.77	111.83	94.56	214.49	201.38	57.06	44.68	53.22
Ribose	42.47	59.88	159.07	75.77	281.12	37.92	14.79	77.88	221.40	105.88	87.66	188.11	88.57	55.28	134.52	38.44	73.93	16.81	40.84	62.30	33.07	86.41	30.00	45.77	124.13
Sebacic acid	30064.52	2690.91	20320.27	5002.37	2847.17	3366.79	819.90	24353.92	68977.08	3273.32	40069.67	4469.60	2436.34	6331.90	4923.48	3152.47	18519.08	4131.42	6323.35	75823.54	4358.74	37495.97	76468.37	2590.27	28242.42
Shikimic acid	142.68	43.44	170.58	41.88	35.20	42.57	52.78	64.42	30.53	86.88	47.16	13.70	54.36		48.45	36.41	10.70	101.89	13.80	66.54	46.00	78.36	99.05	40.01	31.70
Sorbitol	1218.25	1314.39	2037.93	3317.95	3026.99	3610.15	1156.82	2721.91	1709.33	1877.28	1228.35	1725.83	1179.85	2174.77	1817.51	3360.75	1866.49	3223.72	1296.29	1763.83	1713.93	1282.54	1094.87	1210.84	2578.96
StachyoseHydrate (from Stachyse Tuberifera)	82.98	142.95	1.33	77.30	1.71	1.50	21.50		0.98	29.45	129.71	77.29		38.99	47.18	6.32	48.76	96.68	2.99	2.30	41.09		1.90	3.37	15.66
Stearic acid	2076599.88	4020457.87	7580166.62	8911860.57	3383215.40	5678589.21	6716770.02	2819419.88	4799547.51	4567752.87	4091721.01	7573845.99	5960122.98	2638060.94	11634327.09	8733143.63	7752632.37	1583882.43	16295867.96	4237888.12	4055609.21	1357614.80	4015696.06	2646537.09	9767078.95
Suberic acid	133793.36	22795.16	15861.44	3358.84	12686.32	19957.94	1038.54	12289.00	50114.09	26242.55	159690.79	16056.08	1489.11	2126.57	21392.78	2332.88	13384.73	10386.04	3452.95	43713.36	16682.33	148469.61	52746.84	28570.54	14682.38
Succinate	122191.33	57058.40	65010.00	47439.64	33165.43	38369.82	12417.88	79051.72	21973.04	60830.60	165527.04	57653.30	18734.66	62920.88	63297.07	22263.77	81525.35	53522.10	66381.14	28783.21	52079.17	171043.13	29883.32	72139.64	88477.88
Sucrose			206.32			164.58				483.19	329.91		89.43	373.69	463.34	374.62	90.61		402.79						
Tartaric acid					15.93																	78.30			
Thymol																									
Trehalose	1416.83	1067.80	60.96	69.29	1571.14	2087.33	46.15	58.35	3430.10	163.25	75.23	750.40	386.02	1881.64	2555.29	93.26	72.52	503.48	1526.97	248.27	59.53	1310.36	79.87	1776.38	159.88
UDP	32.17	480.60	176.91	4243.61	62.63	1344.20	885.47	356.24	79.75	816.63	279.11	1479.16	1035.22	4408.13	484.63	62.09	142.21	1652.59	2930.05	76.67	50.72	374.02	408.61	559.38	66.43
Vanillic acid	53.83	40.79	67.09	42.73	70.54	68.53	51.32	60.37	37.19	73.77	50.28	95.79	36.60	83.87	23.04	34.29	74.20	64.57	42.62	53.72	172.44	79.38	227.91	114.75	26.77
Vitamin D3																									
X5P	56.90	110.31	23.93	54.16	86.32	26.14	214.93	34.04	37.49	89.06	36.65	37.72	7.09	36.04	38.89	38.55	38.13	36.99	176.63	303.98	55.10	61.52	140.28	70.40	64.51
Xylitol	98.65	32.15	315.71	188.95	57.83	51.95	317.11	41.76	264.60	134.16	67.43	131.68	42.30	129.27	167.77	86.19	158.31	99.48	173.75	297.38	293.42	100.32	62.85	202.60	45.50
Xylose	41.97	36.71	158.96	74.71	182.07	201.47	292.25	155.57	222.05	108.29	50.64	185.26	63.54	54.26	125.07	38.59	226.62	17.45	40.26	108.45	32.86	88.23	28.67	46.88	60.78
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT	Precursor Ion	Product Ion	Collision Energy	Transition	Scan	Scan time range (min)	Dwell	Polarity
2,3-Dihydroxybenzoic acid	1.027	153	109	17	153.0 -> 109.0	MRM	0-25	5	Negative
2-Furoic acid	1.76	111	66.9	5	111.0 -> 66.9	MRM	0-25	5	Negative
2HG	5.49	147	129	5	147.0 -> 129.0	MRM	0-25	5	Negative
2-Hydroxybenzoic acid	1.215	137	93.1	21	137.0 -> 93.1	MRM	0-25	5	Negative
2-hydroxybutyric acid/Malonic acid	5.87	103	58.9	9	103.0 -> 58.9	MRM	0-25	5	Negative
2-Hydroxyphenylacetic acid/3-Hydroxyphenylacetic acid	1.28	151	107	13	151.0 -> 107.0	MRM	0-25	5	Negative
2-Ketobutyric acid	1.49	101	57	5	101.0 -> 57.0	MRM	0-25	5	Negative
2-Methylbutyric acid/Valeric acid	1.693	101.1	101.1	5	101.1 -> 101.1	MRM	0-25	5	Negative
2-Methylglutaric acid	5.5	145.1	101.1	9	145.1 -> 101.1	MRM	0-25	5	Negative
3-Hexenedioic acid	6.042	143	99	5	143.0 -> 99.0	MRM	0-25	5	Negative
3-hydroxybutyric acid	4.264	103	56.8	9	103.0 -> 56.8	MRM	0-25	5	Negative
3-Methyl-2-oxovaleric acid	1.351	129.1	129.1	5	129.1 -> 129.1	MRM	0-25	5	Negative
3-Methyladipic acid	5.464	159.1	97.2	9	159.1 -> 97.2	MRM	0-25	5	Negative
3-Phenyllactic acid	1.499	165.1	147.1	9	165.1 -> 147.1	MRM	0-25	5	Negative
3-Phosphoglyceric acid	6.796	185	79	50	185.0 -> 79.0	MRM	0-25	5	Negative
4-Hydroxy-3-methylbenzoic acid	1.923	151	107.1	9	151.0 -> 107.1	MRM	0-25	5	Negative
4-Hydroxybenzaldehyde	1.301	121	92	25	121.0 -> 92.0	MRM	0-25	5	Negative
4-Hydroxybenzoic acid	2.316	137	93.1	17	137.0 -> 93.1	MRM	0-25	5	Negative
4-Hydroxyphenylacetic acid/Mandelic acid	1.907	151	107	9	151.0 -> 107.0	MRM	0-25	5	Negative
4-Hydroxyphenylpyruvic acid	1.273	179	135	9	179.0 -> 135.0	MRM	0-25	5	Negative
4-Methoxyphenylacetic acid	1.499	165.1	106	9	165.1 -> 106.0	MRM	0-25	5	Negative
4-Methyl-2-oxopentanoic acid/Ketoleucine/Ketoisoleucine	1.368	129.1	85	5	129.1 -> 85.0	MRM	0-25	5	Negative
4-Methylvaleric acid/Hexanoic acid	1.505	115.1	115.1	5	115.1 -> 115.1	MRM	0-25	5	Negative
6-Phosphogluconic acid	13.882	275	78.9	49	275.0 -> 78.9	MRM	0-25	5	Negative
9-Octadecynoic acid	1.188	279.2	279.2	5	279.2 -> 279.2	MRM	0-25	5	Negative
13C3-Lactate	4.325	92.1	45	9	92.1 -> 45.0	MRM	0-25	5	Negative
Acetoacetate	2.194	101	56.9	9	101.0 -> 56.9	MRM	0-25	5	Negative
Aconitic acid	6.191	173	85	9	173.0 -> 85.0	MRM	0-25	5	Negative
Adipic acid	6.025	145	101	5	145.0 -> 101.0	MRM	0-25	5	Negative
Adonitol	4.149	151.1	70.8		151.1 -> 70.8	MRM	0-25	5	Negative
alpha-Ketoisovaleric acid/Maleic acid	1.455	115	70.9	5	115.0 -> 70.9	MRM	0-25	5	Negative
alpha-KG	4.99	145	101	5	145.0 -> 101.0	MRM	0-25	5	Negative
Azelaic acid	4.02	187.1	125.1	13	187.1 -> 125.1	MRM	0-25	5	Negative
belta-Hydroxyisovaleric acid	2.132	117.1	71	9	117.1 -> 71.0	MRM	0-25	5	Negative
Benzoic acid	1.487	121	77	9	121.0 -> 77.0	MRM	0-25	5	Negative
Capric acid	1.261	171.1	171.1	5	171.1 -> 171.1	MRM	0-25	5	Negative
Caprylic acid	1.35	143.1	143.1	5	143.1 -> 143.1	MRM	0-25	5	Negative
Citraconic acid	1.487	129	85.1	5	129.0 -> 85.1	MRM	0-25	5	Negative
Citrate	7	191	111	9	191.0 -> 111.0	MRM	0-25	5	Negative
D-(+)-Cellobiose	6.869	341.1	161		341.1 -> 161.0	MRM	0-25	5	Negative
D-Galacturonic acid	6.662	193	58.7	17	193.0 -> 58.7	MRM	0-25	5	Negative
D-Mannitol	5.213	181.1	101.1		181.1 -> 101.1	MRM	0-25	5	Negative
D-Mannose 6-Phosphate (disodium salt hydrate)	7.17	259	79.1		259.0 -> 79.1	MRM	0-25	5	Negative
Dulcitol	5.294	181.1	58.9		181.1 -> 58.9	MRM	0-25	5	Negative
DUMP	7.235	307	195.1	17	307.0 -> 195.1	MRM	0-25	5	Negative
D-Xylonic Acid (Lithium Salt)	5.218	165	75		165.0 -> 75.0	MRM	0-25	5	Negative
Erythrose	4.519	119	42.9	17	119.0 -> 42.9	MRM	0-25	5	Negative
Ethylmalonic acid	3.282	131	87	5	131.0 -> 87.0	MRM	0-25	5	Negative
F6P/G6P	6.87	259	78.8	41	259.0 -> 78.8	MRM	0-25	5	Negative
F16BP	8.3	339	78.9	49	339.0 -> 78.9	MRM	0-25	5	Negative
Ferulic acid	1.512	193.1	134	13	193.1 -> 134.0	MRM	0-25	5	Negative
Fructose/Galactose	4.716	179.1	89	5	179.1 -> 89.0	MRM	0-25	5	Negative
Fumarate	2.13	115	71	5	115.0 -> 71.0	MRM	0-25	5	Negative
G1P	6.898	259	79.1	29	259.0 -> 79.1	MRM	0-25	5	Negative
G16BP	8	339	241.1	17	339.0 -> 241.1	MRM	0-25	5	Negative
GA3P	5.87	169	79	33	169.0 -> 79.0	MRM	0-25	5	Negative
Galactinol Dihydrate	8.318	341.1	179.2		341.1 -> 179.2	MRM	0-25	5	Negative
Galactonic acid	6.831	195.1	75	21	195.1 -> 75.0	MRM	0-25	5	Negative
Gentisic acid	1.415	153	108.1	25	153.0 -> 108.1	MRM	0-25	5	Negative
Gibberellic acid	1.559	345.1	143	37	345.1 -> 143.0	MRM	0-25	5	Negative
Gluconic acid	6.9	195.1	129	13	195.1 -> 129.0	MRM	0-25	5	Negative
Glucose	5.41	179.1	89	5	179.1 -> 89.0	MRM	0-25	5	Negative
Glucuronic acid	6.493	193	113	9	193.0 -> 113.0	MRM	0-25	5	Negative
Glutaconic acid	4.774	129	85	5	129.0 -> 85.0	MRM	0-25	5	Negative
Glutaric acid	6.179	131	86.9	9	131.0 -> 86.9	MRM	0-25	5	Negative
Glyceric acid	4.843	105	75	9	105.0 -> 75.0	MRM	0-25	5	Negative
Glycolic acid	5.35	75	46.9	9	75.0 -> 46.9	MRM	0-25	5	Negative
Glyoxylic acid	5.031	73	44.9	5	73.0 -> 44.9	MRM	0-25	5	Negative
Heptadecanoic acid	1.154	269.3	269.3	5	269.3 -> 269.3	MRM	0-25	5	Negative
Homogentisic acid	5.765	167	108	13	167.0 -> 108.0	MRM	0-25	5	Negative
Homovanillic acid	2.268	181.1	136.8	5	181.1 -> 136.8	MRM	0-25	5	Negative
Isobutyric acid	1.948	87	87	5	87.0 -> 87.0	MRM	0-25	5	Negative
IsoCitrate	6.4	191	111	13	191.0 -> 111.0	MRM	0-25	5	Negative
Isovaleric acid	6.064	101.1	101.1	5	101.1 -> 101.1	MRM	0-25	5	Negative
L-(-)-Arabitol	4.335	151.1	89.1		151.1 -> 89.1	MRM	0-25	5	Negative
L-(+)-Arabinose	6.034	149	59		149.0 -> 59.0	MRM	0-25	5	Negative
Lactate	4.1	89	43	9	89.0 -> 43.0	MRM	0-25	5	Negative
Lactose	7.065	341.1	161	5	341.1 -> 161.0	MRM	0-25	5	Negative
L-Ascorbic acid	3.027	175	114.9	9	175.0 -> 114.9	MRM	0-25	5	Negative
Lauric acid	1.224	199.2	199.2	5	199.2 -> 199.2	MRM	0-25	5	Negative
Leucic acid	1.994	131.1	85.1	9	131.1 -> 85.1	MRM	0-25	5	Negative
Levulinic acid	3.25	115	70.9	9	115.0 -> 70.9	MRM	0-25	5	Negative
Malate	5.87	133	114.9	9	133.0 -> 114.9	MRM	0-25	5	Negative
malonic acid	4.306	103	58.9		103.0 -> 58.9	MRM	0-25	5	Negative
Mannose	5.35	179.1	58.9	17	179.1 -> 58.9	MRM	0-25	5	Negative
m-Coumaric acid	1.499	163	119	17	163.0 -> 119.0	MRM	0-25	5	Negative
meso-Tartaric acid	11	149	86.9	13	149.0 -> 86.9	MRM	0-25	5	Negative
Methyl alpha-D-glucopyranoside	4.32	193.1	102.8	13	193.1 -> 102.8	MRM	0-25	5	Negative
Methyl succinate	2.011	131	98.9	5	131.0 -> 98.9	MRM	0-25	5	Negative
Methyl-D-mannopyranoside	3.044	193.1	58.8	21	193.1 -> 58.8	MRM	0-25	5	Negative
Methylmalonic acid	4.622	117	73	5	117.0 -> 73.0	MRM	0-25	5	Negative
Mucic acid	7.078	209	84.9	13	209.0 -> 84.9	MRM	0-25	5	Negative
Muconic acid	5.684	141	97	5	141.0 -> 97.0	MRM	0-25	5	Negative
Myoinositol	1.497	179.1	135	1	179.1 -> 135.0	MRM	0-25	5	Negative
Myristic acid	1.189	227.2	227.2	5	227.2 -> 227.2	MRM	0-25	5	Negative
N-Acetylmuramic Acid	3.895	292.1	89		292.1 -> 89.0	MRM	0-25	5	Negative
Naproxen	1.358	229.1	169	33	229.1 -> 169.0	MRM	0-25	5	Negative
Nonadecanoic acid	1.12	297.3	297.3	5	297.3 -> 297.3	MRM	0-25	5	Negative
Oxaloacetic acid	6.772	131	42	17	131.0 -> 42.0	MRM	0-25	5	Negative
Palmitic acid	1.189	255.2	255.2	5	255.2 -> 255.2	MRM	0-25	5	Negative
p-Coumaric acid	1.849	163	119	17	163.0 -> 119.0	MRM	0-25	5	Negative
Pentadecanoic acid	1.189	241.2	241.2	5	241.2 -> 241.2	MRM	0-25	5	Negative
PEP	6.06	167	78.8	33	167.0 -> 78.8	MRM	0-25	5	Negative
PGE2	1.474	351.2	315.2	9	351.2 -> 315.2	MRM	0-25	5	Negative
Phenylacetic acid	1.503	135	91	5	135.0 -> 91.0	MRM	0-25	5	Negative
Phenylglyoxylic acid	1.315	149	77	9	149.0 -> 77.0	MRM	0-25	5	Negative
Phenylpyruvic acid	1.279	163	91	9	163.0 -> 91.0	MRM	0-25	5	Negative
Phthalic acid	2.38	165	121	5	165.0 -> 121.0	MRM	0-25	5	Negative
pregnenolone sulfate	1.017	395.2	96.8	45	395.2 -> 96.8	MRM	0-25	5	Negative
Protocatechuic acid	1.731	153	109	13	153.0 -> 109.0	MRM	0-25	5	Negative
p-Tolylacetic acid/4-Ethylbenzoic acid	1.501	149.1	105	5	149.1 -> 105.0	MRM	0-25	5	Negative
Pyruvate	5.45	87	43	5	87.0 -> 43.0	MRM	0-25	5	Negative
R5P	6.9	229	78.8	45	229.0 -> 78.8	MRM	0-25	5	Negative
Raffinose	7.912	503.2	178.9	25	503.2 -> 178.9	MRM	0-25	5	Negative
Ribose	4.4	149	89	5	149.0 -> 89.0	MRM	0-25	5	Negative
Sebacic acid	3.612	201.1	139.1	17	201.1 -> 139.1	MRM	0-25	5	Negative
Shikimic acid	5.801	173	93.1	9	173.0 -> 93.1	MRM	0-25	5	Negative
Sorbitol	5.223	181.1	58.7	17	181.1 -> 58.7	MRM	0-25	5	Negative
StachyoseHydrate (from Stachyse Tuberifera)	8.96	665.2	383.2		665.2 -> 383.2	MRM	0-25	5	Negative
Stearic acid	1.137	283.3	283.3	5	283.3 -> 283.3	MRM	0-25	5	Negative
Suberic acid	5.004	173.1	111.1	13	173.1 -> 111.1	MRM	0-25	5	Negative
Succinate	4.83	117	73	9	117.0 -> 73.0	MRM	0-25	5	Negative
Sucrose	6.474	341.1	59	50	341.1 -> 59.0	MRM	0-25	5	Negative
Tartaric acid	11	149	87	9	149.0 -> 87.0	MRM	0-25	5	Negative
Thymol	11.1	149.1	87	13	149.1 -> 87.0	MRM	0-25	5	Negative
Trehalose	7.014	341.1	178.9	9	341.1 -> 178.9	MRM	0-25	5	Negative
UDP	6.11	403	78.9	50	403.0 -> 78.9	MRM	0-25	5	Negative
Vanillic acid	2	167	152	13	167.0 -> 152.0	MRM	0-25	5	Negative
Vitamin D3	2	383.3	338.8	13	383.3 -> 338.8	MRM	0-25	5	Negative
X5P	5.2	229	78.9		229.0 -> 78.9	MRM	0-25	5	Negative
Xylitol	4.39	151.1	59		151.1 -> 59.0	MRM	0-25	5	Negative
Xylose	4.32	149	89	5	149.0 -> 89.0	MRM	0-25	5	Negative
METABOLITES_END
#END