#METABOLOMICS WORKBENCH boryana_ptrva_20240116_221051 DATATRACK_ID:4582 STUDY_ID:ST003086 ANALYSIS_ID:AN005047 PROJECT_ID:PR001918
VERSION             	1
CREATED_ON             	February 16, 2024, 11:24 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of Mouse Embryonic CSF Following Maternal Immune Activation
PR:PROJECT_SUMMARY               	The embryonic cerebrospinal fluid (eCSF) is critical for the developing central
PR:PROJECT_SUMMARY               	nervous system (CNS), from neurogenesis to lifelong cognitive functions. Changes
PR:PROJECT_SUMMARY               	in eCSF composition due to inflammation can impact brain function. We recently
PR:PROJECT_SUMMARY               	identified an abnormal cytokine signature in eCSF following maternal immune
PR:PROJECT_SUMMARY               	activation (MIA), a mouse model of autism spectrum disorder (ASD). We
PR:PROJECT_SUMMARY               	hypothesized that MIA leads to other alterations in eCSF composition and
PR:PROJECT_SUMMARY               	employed untargeted metabolomics to profile changes in the eCSF metabolome in
PR:PROJECT_SUMMARY               	mice after inducing MIA with polyI:C. We report these data here as a resource,
PR:PROJECT_SUMMARY               	including a comprehensive MS1 and MS2 reference dataset, and present additional
PR:PROJECT_SUMMARY               	datasets comparing two mouse strains (CD-1 and C57Bl/6) and two developmental
PR:PROJECT_SUMMARY               	time points (E12.5 and E14.5). Targeted metabolomics further validated changes
PR:PROJECT_SUMMARY               	in eCSF upon MIA. We show a significant elevation of glucocorticoids and
PR:PROJECT_SUMMARY               	kynurenine pathway related metabolites. Both pathways are relevant for
PR:PROJECT_SUMMARY               	suppressing inflammation or could be informative as disease biomarkers. Our
PR:PROJECT_SUMMARY               	resource should inform future mechanistic studies regarding the etiology of MIA
PR:PROJECT_SUMMARY               	neuropathology and roles and contributions of eCSF metabolites to brain
PR:PROJECT_SUMMARY               	development.
PR:INSTITUTE                     	Boston Childrens Hospital
PR:LAST_NAME                     	Petrova
PR:FIRST_NAME                    	Boryana
PR:ADDRESS                       	300 Longwood Av, Boston, MA, 2115, USA
PR:EMAIL                         	boryana.petrova@childrens.harvard.edu
PR:PHONE                         	6173557433
#STUDY
ST:STUDY_TITLE                   	Metabolome changes in embryonic CSF (Part 8)
ST:STUDY_SUMMARY                 	Untargeted MS analysis of maternal liver, CSF, serum, and embryonic CSF and
ST:STUDY_SUMMARY                 	liver, with saline and PolyI:C administrated to mother. Metabolome changes in
ST:STUDY_SUMMARY                 	embryonic CSF 3 hours prior to PolyI:C injection in mother. Metabolome changes
ST:STUDY_SUMMARY                 	in embryonic CSF, maternal and embryonic liver 48 hours following PolyI:C
ST:STUDY_SUMMARY                 	injection in mother.
ST:INSTITUTE                     	Boston Children's Hospital, Harvard Medical School
ST:LABORATORY                    	Kanarek Lab
ST:LAST_NAME                     	Petrova
ST:FIRST_NAME                    	Boryana
ST:ADDRESS                       	Enders 1116.2 300 Longwood Ave
ST:EMAIL                         	Boryana.Petrova@childrens.harvard.edu
ST:PHONE                         	6179197352
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	1	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP994; Sample source information=mock 1 (mock tube)
SUBJECT_SAMPLE_FACTORS           	-	2	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP995; Sample source information=mock 2 (mock tube)
SUBJECT_SAMPLE_FACTORS           	-	3	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP996; Sample source information=mock 3 (mock tube)
SUBJECT_SAMPLE_FACTORS           	-	4	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP997; Sample source information=mock 5 (mock tube)
SUBJECT_SAMPLE_FACTORS           	-	5	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP998; Sample source information=mock 6 (mock tube)
SUBJECT_SAMPLE_FACTORS           	-	6	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP999; Sample source information=mock 7 (mock tube)
SUBJECT_SAMPLE_FACTORS           	-	7	Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP987; Sample source information=embryonic CSF3
SUBJECT_SAMPLE_FACTORS           	-	8	Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP989; Sample source information=embryonic CSF5
SUBJECT_SAMPLE_FACTORS           	-	9	Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP991; Sample source information=embryonic CSF7
SUBJECT_SAMPLE_FACTORS           	-	10	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP986; Sample source information=embryonic CSF2
SUBJECT_SAMPLE_FACTORS           	-	11	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP988; Sample source information=embryonic CSF4
SUBJECT_SAMPLE_FACTORS           	-	12	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP990; Sample source information=embryonic CSF6
SUBJECT_SAMPLE_FACTORS           	-	13	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP992; Sample source information=embryonic CSF8
SUBJECT_SAMPLE_FACTORS           	-	14	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP993; Sample source information=embryonic CSF10
#COLLECTION
CO:COLLECTION_SUMMARY            	All animal studies were performed under the protocol approved by the
CO:COLLECTION_SUMMARY            	Institutional Animal Care and Use Committee (IACUC) of Boston Children’s
CO:COLLECTION_SUMMARY            	Hospital (BCH). All mice were housed in a 12h light-dark cycle with ad libitum
CO:COLLECTION_SUMMARY            	access to food and water. CSF, eCSF, was collected from the cisterna magna of
CO:COLLECTION_SUMMARY            	the pup embryos and mother, and centrifuged at 5,000g for 10 min. at 4 °C to
CO:COLLECTION_SUMMARY            	remove any tissue debris. CSF samples were kept on ice and analyzed the same day
CO:COLLECTION_SUMMARY            	as collection.
CO:SAMPLE_TYPE                   	CSF, Liver, serum
#TREATMENT
TR:TREATMENT_SUMMARY             	For polyI:C experiments: Pregnant female mice were injected intraperitoneally
TR:TREATMENT_SUMMARY             	(route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich)
TR:TREATMENT_SUMMARY             	and controls will receive an injection of 0.9% saline embryonic day 12.5-14.5.
TR:TREATMENT_SUMMARY             	Samples were collected either 3hrs or 48hrs post injection.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in
SP:SAMPLEPREP_SUMMARY            	200/100μl (serum/csf) 80% methanol, supplemented with isotopically labeled
SP:SAMPLEPREP_SUMMARY            	internal standards (17 amino acids and reduced glutathione, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories, MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was
SP:SAMPLEPREP_SUMMARY            	extracted per condition using the previously described buffer quantity, and the
SP:SAMPLEPREP_SUMMARY            	flash frozen liver chunks were extracted in 300uL of the previously described
SP:SAMPLEPREP_SUMMARY            	buffer. After centrifugation for 10min. at maximum speed on a benchtop
SP:SAMPLEPREP_SUMMARY            	centrifuge (Eppendorf) the cleared supernatant from CSF and eCSF was dried using
SP:SAMPLEPREP_SUMMARY            	a nitrogen dryer. Samples were reconstituted in LCMS water by brief sonication.
SP:SAMPLEPREP_SUMMARY            	Extracted metabolites were spun again and cleared supernatant was transferred in
SP:SAMPLEPREP_SUMMARY            	LC-MS microvials. Serum followed the same protocol, except that an additional
SP:SAMPLEPREP_SUMMARY            	20-minute centrifugation was administered, and homogenization for 5 minutes.
SP:SAMPLEPREP_SUMMARY            	Final LCMS water reconstitution values for tissue type were 50uL (maternal and
SP:SAMPLEPREP_SUMMARY            	embryonic serum), 15uL (maternal CSF and eCSF),. A small amount of each sample
SP:SAMPLEPREP_SUMMARY            	was pooled and serially diluted 3 and 10-fold to be used as quality controls
SP:SAMPLEPREP_SUMMARY            	throughout the batch run. Two microliters (equivalent to 0.2 ul of CSF) of
SP:SAMPLEPREP_SUMMARY            	reconstituted sample were injected into a ZIC-pHILIC 150 × 2.1 mm
SP:SAMPLEPREP_SUMMARY            	(5 µm particle size) column (EMD Millipore) operated on a Dionex UltiMate
SP:SAMPLEPREP_SUMMARY            	3000 UPLC system (Thermo Fisher Scientific). Chromatographic separation was
SP:SAMPLEPREP_SUMMARY            	achieved using the following conditions: buffer A was acetonitrile; buffer B was
SP:SAMPLEPREP_SUMMARY            	20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were:
SP:SAMPLEPREP_SUMMARY            	linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28
SP:SAMPLEPREP_SUMMARY            	min: hold at 20% B. The column oven and autosampler tray were held at 25 °C
SP:SAMPLEPREP_SUMMARY            	and 4 °C, respectively. The MS data acquisition was on a QExactive benchtop
SP:SAMPLEPREP_SUMMARY            	orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe
SP:SAMPLEPREP_SUMMARY            	and was performed in a range of m/z= 70–1000, with the resolution set at
SP:SAMPLEPREP_SUMMARY            	70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20
SP:SAMPLEPREP_SUMMARY            	msec. For tSIM scans, the resolution was set at 70,000, the AGC target was
SP:SAMPLEPREP_SUMMARY            	1x105, and the max IT was 100 msec. Relative quantitation of polar metabolites
SP:SAMPLEPREP_SUMMARY            	was performed with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass
SP:SAMPLEPREP_SUMMARY            	tolerance and referencing an in-house library of chemical standards. Pooled
SP:SAMPLEPREP_SUMMARY            	samples and fractional dilutions were prepared as quality controls and only
SP:SAMPLEPREP_SUMMARY            	those metabolites were taken for further analysis, for which the correlation
SP:SAMPLEPREP_SUMMARY            	between the dilution factor and the peak area was >0.95 (high confidence
SP:SAMPLEPREP_SUMMARY            	metabolites).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	ZIC-pHILIC
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)
CH:SOLVENT_A                     	100% acetonitrile
CH:SOLVENT_B                     	100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide
CH:FLOW_GRADIENT                 	0-20 min: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B;
CH:FLOW_GRADIENT                 	20.5–28 min: hold at 20% B.
CH:FLOW_RATE                     	0.150mL/minute
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	HESI, See uploaded BCH_Kanarek_Lab_protocol.pdf for metabolite metadata "Tags"
MS:MS_COMMENTS                   	key and explanation
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	a.u.
MS_METABOLITE_DATA_START
Samples	1	2	3	4	5	6	7	8	9	10	11	12	13	14
Factors	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A	Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs	Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs
C12 H13 N O12	213227837.2	238269705.1	401713543.4	282123549.6	425339577.8	327492767.9	936757998.7	1099453093	1174906432	872699.1901	1204416071	1299677704	1266486772	2893012377
C10 H12 O10	36719470.99	28555522.6	74488164.85	25486190.99	83918725.23	44070074.68	500775681.9	626604164.3	639611989.3	17693717.91	699738167.6	698586116.4	657562297.8	1067695297
C5 H4 O5	117220713.7	147462011.7	172696877	158718464	166702802.1	154150275.6	370707261.2	491169402.4	482780586	31386333.27	531816392.2	547545862.2	533110667	807763899.8
C14 H22 O11 P2	33556333.98	53701770.24	58042305.91	46237881.63	56633326.87	49016320.76	53708490.04	174797167.2	154877887.7	495495645.4	199958080.9	184081757.6	194789851.5	531784008.4
C14 H11 N2 O5 P	34160846.99	36383554.41	51099616.85	47101130.8	50233520.05	41744089.02	145786673.4	158925334.2	167694351.7	1122596.749	163581672.9	201357873	168620113	371515879.2
C8 H10 O3 S	108215.4395	198400.4263	275016.7428	800102.7494	174691.95	1103718.433	5223459.688	1211318.61	2237542.039	195740817.5	26528550.27	3545769.788	3807745.853	29873226.44
C12 H16 O13	49086762.3	52850732.25	115234207.3	72663050.6	122133793.1	72008212.15	299225658.9	416718016.9	399227037.7	5092591.281	463687553.7	453515197.2	422416302	925837919.7
C14 H17 N2 O5 P	184794.3157	185705.6364	275062.5407	220148.5717	341451.7161	210099.2523	174133824.6	280128925	242504962.4	17579997.65	64798314.1	87210682.5	120094281.5	125186005.8
C11 H19 Br N2 S	35885086.33	28555522.6	75377170.79	47289905.4	83730585.52	44218423.29	46256123.56	149862372.6	138033686.9	10153358.93	164745573.5	177295138.2	147199495.4	418835775.1
C14 H13 N2 O5 P	19306375.52	17497936.08	41029726.3	19211971.12	26570460.47	28028547.33	59936238.69	74889114.15	70017132.29	308992.9941	66473501.79	82617528.13	70402559.85	157580237.3
C13 H15 N2 O5 P	15624936.96	25342364.9	35799865.25	20899798.69	34210593.11	28507684.6	105373598.6	179688503.7	156826700.5	129192435.4	150955740.7	157889229	148979944.1	384298637.2
C14 H17 N O12	15616832.63	25344084.14	37910414.28	22956841.88	35035497.48	24905864.88	52985088.23	92597513.75	82403639.92	4408000.497	95023398.84	148498654.6	116566244.6	535976291.5
C10 H14 O8	43116903.56	57001055.26	64888604.49	55907474.69	70299688.84	63093762.29	177518346.9	202361011.4	191580422.6	17100242.92	210416155.6	217021948.4	185010971.1	431020006.7
C13 H16 O14	11452793.68	10023650.75	48370492.31	1756962.258	31451272.78	11949796.52	134610321.8	41990763.91	29717976.92	50402078.35	50499952.31	42144746.5	26529708.08	135827115.9
C5 H4 O4	21925103.97	30506160.01	46931731.05	22165044.91	56834202.74	30977268.72	89271147.91	186741344.6	163380831.8	10001236.46	203745575.2	198167236.1	163387108.9	513084022.4
C13 H25 N O3	3086156.294	6284103.216	6626535.955	5236139.881	6950843.09	7245110.439	15027621.27	20584129.21	21167638.79	61424741.83	35309675.95	24435913.02	34821503.86	167018060.2
C5 H16 N9 O4 P3	15842916.86	10122490.53	39672793.55	17401805.03	50080687.63	15497547.8	106812055.7	108387642.6	121977671.6	687402.6768	106132892.7	135511171	108714721.5	315954158.3
C5 H9 Cl O7	1023954.903	1343100.668	1990831.684	2052538.125	2019135.402	1656606.574	62476253.33	79462382.02	79963138.35	125728537	98730823.28	86002615.61	107746599.5	117416698.7
C19 H16 Cl O4 P	25000459.54	16497495.72	35316808.07	16613074.22	42525680.04	15432977.91	80357858.72	83164465.58	94999719.6	661774.1838	95451519.6	112165939.7	81576530.36	230884854.9
C6 H11 O11 P	144385.7268	186417.3697	172082.7344	195224.9684	156309.9759	183041.7487	16718346.79	39501115.45	34176960.23	98087458.53	49658008.7	38296188.76	40942585.18	42925355.84
C13 H9 N2 O6 P	464450.2465	2173814.608	2102589.612	2342887.401	2025382.822	2559577.927	46889803.47	58066694.62	58892917.49	83034857.08	68125464.83	53689425.21	55979515.97	56552671.75
C7 H22 N5 O3 P S2	37680786.22	60622340.61	35499588.71	64024208.61	44248425.09	42826662.43	63829602.68	317443335.2	165583945.8	25315857.02	196398495.8	325617080.1	259514619.3	477028818.3
C4 H9 Br O5	1130207.703	1619929.822	1626881.497	1612135.203	1574649.297	1598480.373	32905370.91	43181555.04	39028279.85	51717293.75	44903080.99	45846387.86	43449254.38	42484929.98
C4 H8 O11	67304.21401	83128.70521	77288.26711	167274.491	75498.76274	112443.1024	56109574.87	52773834.78	79257262.36	109162336.2	98941735.13	49697016.99	101380402.2	49487335.66
C10 H6 N4 O6	9485669.314	24567332.91	34763891.35	21044823.32	31025435.28	32074057.23	83698130.42	120296306.4	91254196.6	128624629.9	117630957.4	105545927.6	122953127.2	313097266.8
C9 H14 O6 S	7949953.924	20284734.1	28433672.99	21268202.42	8739839.858	9053198.39	58879910.7	78950760.44	71444307.62	101012315.4	86430548.66	82836697.62	77965668.24	193254254.7
C8 H8 N6 O4	390945.5106	333406.218	614434.7638	390902.8068	677787.2241	485654.8647	2743491.89	43167934.45	36670896.09	126749513.7	58960831	43090310.02	49798176.4	81829489.31
C5 H3 N O5	8732037.86	11213087.51	13966636.6	11529554.71	14035001.99	12674787.54	26754997.52	48331179.04	42609298.71	3876320.152	35967608.68	40634125.51	37585997.11	93766288.45
C10 H10 O7	7157014.153	16422789.01	20928710.91	14732598.45	24618864.28	15791564.08	36833488.99	127229517	99170282.64	652305.1458	129461993.9	176077905.2	115859803.1	536046773.9
C17 H30 O P2	133248.2706	298401.7814	99034.13728	767715.8447	171732.542	177482.0371	6398857.869	7273307.344	2994472.4	12937358.49	45539167.83	2680112.123	14764974.45	48572105.58
C8 H17 N5 O4 P2	3833386.696	6182132.6	8160742.694	4846492.068	8201129.34	6719729.966	24613062.14	42722498.64	37501898.02	28481440.06	36046620.21	36547482.48	35537116.13	91618029.57
C20 H5 N O3 P2 S	4095325.033	7688189.967	8059641.491	6460770.219	8436509.548	4733039.915	13482185.79	32524184.37	22134936.47	2379992.251	28020646.25	28171101.81	26215986.83	77910649.47
C4 H13 N6 P	1818570.68	2487810.597	11559495.57	2839858.126	20632668.36	5875432.229	46534635.89	1597628.995	52947165.24	361056.8025	10750820.58	15813362.76	31949284.2	144028240.9
C6 H10 O11 S	63857.95644	78872.16744	73330.78422	78509.07425	71632.90997	73386.50515	24227364.65	38416608.97	39850099.67	31311979.86	46723597.43	45439285.14	41118298.48	48937249.53
C12 H11 N5 O7	116686.9534	403840.914	483371.9346	600044.8504	512052.7205	546924.8924	12780672.58	11582139.96	13935399.88	12720253.51	14688287.79	17068209.33	20589909.98	14773288.87
C12 H23 N4 O2 P3 S	135803.1893	131191.696	202140.2559	161784.62	250928.8873	154399.4923	20198749.4	72038431.19	37139333.26	2202485.131	25911980.1	14124503.59	15080292.31	26131740.8
C16 H13 N2 O8 P	1739957.554	3130033.156	8114864.548	2569872.523	7469429.45	3859318.497	24413461.73	27716872.88	15118153.47	59297360.01	29518426.99	31586005.96	29330234.18	79686184.12
C11 H24 N9 O8 P	953807.3214	2745523.965	964334.3584	1765682.356	998481.7362	951294.563	67779708.25	83826648.7	99619560.55	147536179.5	96194493.31	93580921.45	88971027.75	127709787.1
C7 H10 N2 O2	22901883.88	37963004.33	19312044.68	62718484.3	23269487.52	17276963.29	26103938.99	100918090.5	85029748.18	53105483.99	87838793.11	117080370.1	145816622.8	199528084.4
C15 H18 N3 P3	186364.8803	934391.5784	844188.4783	112315.9029	1310395.652	630633.1489	10642524.44	10979092.94	13231488.43	20638437.77	12757776.26	16663283.58	16280285.69	16370510.67
C16 H7 N3 O3	8844298.529	8448174.627	17810852.07	11641862.88	19872823	11037906.77	31924703.62	37692870.05	36689010.07	2522783.67	41741940.39	42518542.36	32092799.83	95629450.72
C8 H19 N O8 P2	3668379.346	5343424.279	8432972.129	4972263.65	8374105.959	5942342.501	15609448.47	18219541.56	17264864.59	424993.2983	23771246.7	26954897.78	17640071.56	44002619.27
C14 H16 N3 P S2	2778077.332	4703474.375	8167402.56	4328091.544	7900853.401	6105578.362	16726174.34	21283210.63	12647176.99	19969436.16	21223491.44	31511527.66	23423390.75	110861004.1
C11 H15 N O9	7681758.429	11084234.8	12762577.2	9525438.986	13343690.53	10354417.67	29973763.51	60934131.79	52160764.9	14041214.89	67304770.38	47210393.91	39616609.36	170925170.7
C10 H21 N3 O8	123122.0001	165659.8097	176802.3606	171610.0337	172098.8705	163021.2973	16541184.05	32853922.63	30303359.96	6173981.828	8793112.598	12415671.97	18007767.97	13954755.13
C12 H11 N5 O5	3708008.79	5350914.152	7381239.941	5225082.946	8378620.07	3952936.256	18999028.7	38705158.3	31802184.83	42837978.16	28254868.31	32737247.47	31640520.07	76554154.53
C13 H22 N4 S	167684.6066	751096.1963	174986.4679	682933.2071	276510.8292	865919.1683	13819712.46	6204181.738	22381613.09	22734722.07	23699039.78	10593546.49	21765407.48	68457899.73
C10 H10 O10	6447280.798	19780601.07	15623365.83	18038829.88	13727156.69	22504624.97	17775166.62	78742727.05	62444686.61	7218700.231	70591831.84	140448137.4	79969283.74	340157559
C14 H16 O14	1846041.586	1127675.339	7784496.129	658576.1537	5453808.288	2487520.012	33547104	9999585.06	6946924.558	1787130.711	8452820.569	8469500.462	3221465.106	21663365.77
C2 H3 Cl N6 O3	972393.3541	1318350.429	1252655.378	1330950.672	1303137.289	1225033.281	14742136.98	18300542.58	24420993.97	33740131.87	25676194.6	6192545.198	18671099.33	44462923.74
C11 H22 N2 O9	64976.1269	80262.07411	107979.051	91335.21112	105105.1107	80942.3137	10009519.35	20460364.14	18485771.68	879580.7517	4694079.393	5947990.878	7970000.337	4924975.626
C14 H16 N3 O2 P S	211249.3342	1302793.062	1793476.294	248996.0936	1740633.87	264325.8782	18059786.46	17441762.21	17081219.03	8011680.385	12212058.9	20075034.74	24422713.45	25964339.5
C11 H12 O5 S2	23727404.16	15755320.65	33781439.78	37976475.02	46066345.07	23688399.51	31072356.76	112255310.9	126718677.6	4865632.82	140691496.3	132086261.7	139915332.3	292731320.1
C6 H9 N O7	4690411.719	6931185.266	8421308.115	7160041.439	7989348.468	7187233.92	18424576.91	26097408.52	25330738.32	29215907.58	27274286.48	28972409.52	27923158.06	59983557.32
C6 H18 N5 O4 P S2	5778960.71	9211977.543	10030459.47	9605828.847	11953944.54	8457357.062	19315378.04	32017404.76	45412978.38	42781704.54	35708665.02	29145436.84	36004569.73	73476803.49
C15 H14 N4 O11	3280628.649	2762287.313	11835653.92	763394.3681	9178592.962	4003382.671	32306041.22	12663828.42	8361386.043	3766089.845	12515067.28	12056903.4	6751475.718	39050538.32
C9 H O5 P S3	52830.97181	68774.1082	65137.72551	64952.13626	65557.91387	67005.99172	8591919.237	15488618.32	17948608.16	15156913.43	24398390.96	19739102.23	18314982.1	13119255.89
C18 H21 N8 O3 P3	1831243.303	3084067.923	3987048.718	2399956.615	4133826.521	3502337.044	12282777.22	16379068.28	16608273.49	3469740.74	20109679.45	19187333.9	16641777.05	37883770.7
C8 H17 O9 P	358587.5038	581782.6206	653570.4682	516903.3982	660690.0307	577393.1541	14694503.2	29736991.22	19765438.02	20793281.29	20806909.95	21861135.83	22470068.27	20015585.51
C7 H17 N O7 P2	350713.7298	476345.3875	429420.4242	488357.7305	438735.6679	430388.8303	34138314.76	53280833.21	37938405.05	71155418.09	72052114.79	56812419.06	59118947.48	98117535.22
C15 H14 O6 S	113601.4606	249265.7052	77452.59169	733551.2111	136031.6843	146511.0921	13224048.65	13004311.22	16679333.4	23662973.88	14452239.35	15100359.32	15343524.04	17098733.86
C5 H16 N9 O6 P3	85852.71885	98112.16199	135483.7713	1472483.042	1467012.122	95589.79222	9392405.373	14462537.82	17029715.16	7391536.895	19485793.79	21584118.7	17066430.48	13233237.56
C5 H9 Br O7	626359.7582	774760.0223	874459.4821	823237.8369	837736.905	803020.1216	11434719.95	8012613.611	15053382.23	12623810.53	15439175.23	9680334.728	12417874.82	20522800.01
C5 H17 N5 O12	314520.1572	484946.0842	952835.0347	254084.5648	756601.3896	647393.9963	9463800.04	18271638.99	15436788.59	10450294.92	13240659.82	14442672.42	14257544.09	24148976.09
C9 H9 N10 O4 P3 S2	147712.6894	199805.5727	189464.711	218827.5502	153356.4736	187003.5437	4788124.678	5579827.217	4784748.038	16241211.01	7141219.024	4575609.7	5914574.861	3123546.416
C10 H14 N2 S2	5869309.77	11953269.26	9724685.108	15039051.63	8795415.326	9219726.39	13501324.2	30066464.31	45043717.77	34018451.29	32878300.74	44891259.14	38304121.25	118996110.9
C5 H5 N O6	3564509.654	5486496.783	6876377.203	5274744.674	6673543.566	5465156.193	12645331	17991090.99	17653541.63	17058707.2	18056957.12	18486845.61	19591337.61	41732246.1
C5 H16 N9 O8 P3	1238253.916	2257090.324	1184352.807	2056662.681	2943655.346	2231310.669	12965053.44	9425320.05	2420963.22	31125169.62	2403064.667	2165342.401	9135073.394	16548877.58
C17 H28 Br N O2 P2	784649.8225	820404.9908	2272367.035	536817.0751	1512720.28	819885.1109	12078035.72	2919153.005	1506952.87	4963018.817	3630715.536	3353022.078	2114943.701	8691366.135
C H4 O7	71250.99099	92752.85304	87848.61105	87598.31434	88415.30206	90368.26598	14311628.52	16801220.33	19265300.89	27541465.24	24058742.82	19731833.21	25178510.46	15035567.05
C10 H23 O9 P	1928467.902	2679259.123	2744776.395	1336455.41	2627999.194	3495997.747	12260692.34	25159850.78	24502456	879297.8095	30849952.65	31587171.93	28849483.65	48660228.33
C8 H13 N5 O4 P2	1508130.334	2582240.572	5841160.387	647962.4076	5451079.001	3251230.423	8607442.501	12100189	9555769.417	26372874.53	13988764.39	11577163.45	12566582.08	40525846.06
C7 H18 N8 O4 S	135778.0143	131167.3759	202102.7836	161754.6287	250882.3707	154370.87	10393374.74	15064551.51	13943023.24	14198961.39	12641247.59	11783556.26	16703079.07	15920972.44
C5 H16 N9 O6 P3 (2)	251272.5417	861071.0774	1641487.943	525027.9698	1544676.789	859096.6275	4998306.173	6062508.351	3120942.817	14999580.38	5505885.645	6989806.241	5610881.645	20019097.02
C5 H17 N7 O4 P2	1634570.829	4380390.825	6910726.998	3595683.486	6367813.965	5392785.499	14754627.25	20602927.52	17642088.63	5736039.356	23136805.51	25994608.26	19815971.07	65329439.15
C10 H10 O10 (2)	1444420.88	2449690.707	2941569.043	2472639.519	3156424.425	2513662.89	4138182.16	9153905.023	8259217.525	41866067.07	9976617.419	8784976.085	10119785.64	31461743.52
C18 H14 S	315514.2155	739992.3796	859224.1723	621166.7894	837108.7339	736805.003	255064.2845	5855862.017	4020279.552	6761606.943	6513603.441	10778442.67	8056249.529	42694239.93
C3 H5 Cl N8 O	1494959.283	2270821.49	3079280.743	2351150.399	3067645.943	2451814.736	7722006.092	11421807.03	9263281.132	5270903.675	9765533.098	10426534.5	10085335.22	15858820.48
C13 H19 N O9 S	2646469.15	4863552.807	7273988.249	3764580.22	7229653.439	4783264.717	11458727.62	19154791.03	16317659.24	22799702.51	17932759.12	19032589.44	20265555.94	44368197.73
C9 H14 N2 O6	4029776.798	5101466.24	6510198.893	5700454.274	6524213.128	5569914.807	14241773.95	19698169.13	18077016.53	19359915.53	19651423.6	21267824.91	22986084.92	48664831.97
C13 H7 N5 O7	1578535.335	3062981.007	3756731.993	2612837.352	3718083.766	2697459.634	6976501.961	10310852.48	9599498.303	26719261.25	12976005.54	11117488.39	12171058.66	39001577.07
C6 H13 N5 O2 P2	1231796.248	4238990.128	5512521.286	4381504.429	1876845.198	4862430.775	12973466.49	15306871.99	12417135.44	7980712.189	16924659.52	15668258.64	16286971.99	36427844.72
C14 H26 N6 O9 P2	2399048.494	1672573.06	6048803.724	794840.1969	6622029.187	2724974.983	8066147.535	14718463.54	16565899.15	26083597.51	13590763.41	6056856.858	10927488.44	10864884.7
C9 H22 Cl N2 O8 P	964858.8859	2066980.133	2296672.677	788783.0561	2392880.931	2172712.572	10769332.58	16599605.87	11520442.07	2279738.923	10097557.45	9611995.146	11527526.46	19058913.36
C13 H3 N5	69040.57855	100507.1123	115225.6311	88928.56374	94592.17054	99635.18004	1652964.426	2054190.402	2163758.922	7135249.821	2150779.293	1542205.166	3150855.955	700121.4297
C7 H8 N10 O7 S2	50841.97344	64877.70566	52745.65636	63447.81599	58319.64248	58794.01428	5621081.225	7602332.557	8678830.632	11863593.82	10013276.06	9439906.154	11869744.56	3620542.29
C6 H6 N2 O5	2535314.902	3108727.642	3699919.679	3116830.527	3804995.448	4380453.637	7695852.962	10517286.73	10879857.97	5367263.884	9508185.417	10556326.19	11082920.65	26662957.61
C9 H17 Cl N5 O2 P	211181.8851	233101.3916	306092.5888	271308.6028	341038.8606	246432.5476	4820519.508	5880761.908	5811433.062	6399091.686	6598141.817	4077359.103	6301758.984	2361173.094
C22 H46 N6 O8	50474.45613	57133.92303	57038.08481	56192.78515	56262.67749	56485.13984	10359042.76	10086222.99	10128509.42	4609304.912	5803965.506	6705386.542	7615329.645	932690.3701
C18 H6 Cl N2 O2 P3	56068.1538	69250.83515	64385.42536	61619.17969	62894.66868	64434.3491	4158728.087	6367473.54	8419421.143	6714858.867	10587783.12	8765154.169	9041797.078	5187613.12
C5 H12 N9 O3 P	460344.579	799845.6257	2103641.57	769342.5551	2870212.942	602198.4175	7845796.83	8610407.99	7742589.587	1400381.614	9098930.879	7628984.217	7157370.825	26449668.74
C16 H11 N2 O7 P	912624.7118	1231308.614	2564159.809	1415363.908	2330034.424	1575373.518	5111436.717	7270796.495	5210790.258	1011554.771	7489135.506	6694078.271	6883604.916	19855771.86
C14 H33 N6 P S	60998.63724	69226.30593	68930.81593	70178.72	67993.73223	68874.60293	11752468.12	12092271.13	12050531.55	7883205.089	8498911.003	9133483.118	10386869.55	2949823.743
C8 H22 Br N7 O8	651362.1262	1048076.18	2964712.182	841612.8947	534213.4872	1543180.383	4049797.665	6783432.918	5450008.629	9322593.95	2138712.743	1527423.76	9437620.775	6277342.421
C10 H12 O10 (2)	4600012.939	5659666.492	10780471.56	5774801.73	6605787.41	5594138.372	8343763.533	23851132.14	20500622.84	23446912.35	27647393.7	23404336.55	27337547.79	71419498.65
C4 H7 N2 P S	68765.14142	77276.3859	72223.44057	75573.23218	69465.02118	76670.19939	7629745.517	8708287.708	10638602.92	14112889.54	12621507.73	11243070.31	13852752.41	6143512.708
C6 H16 N6 P2 S	1618468.055	2221301.29	2582494.952	2286493.691	2853349.337	2435803.159	7257187.586	11251434.28	9820571.378	7315417.836	8197178.854	8646882.885	9264129.781	18225037.12
C21 H45 N5 O6 P2	174924.2919	405880.9807	126251.3299	1000690.607	218332.7247	226927.8093	6466221.368	6470455.826	9700201.754	4606708.834	6868529.884	8955764.711	10765150.51	4710730.488
C13 H15 N O12 S	125049.7449	269067.5047	155362.5115	300901.7253	325372.6115	245137.0122	2368085.991	3915374.233	3506805.24	2901064.081	4556722.447	4345021.394	4593314.195	15002580.29
C5 H2 N4 O8 P2 S4	64060.66342	80403.10221	69337.44697	72434.80837	78156.943	80228.33956	3537518.751	6387545.53	6454782.994	5018372.022	9003016.306	7921304.616	5982851.178	6733202.928
C9 H22 Cl N5 O5 P2	43753.44295	60037.20643	59775.65987	55944.83965	61248.16836	56964.98493	831977.9244	1218836.259	520181.1852	4886403.088	1226806.884	1461766.527	1769810.831	474723.9504
C13 H17 N O10	905180.1304	1481492.473	2304409.969	1330878.48	2291448.971	1485301.703	3197686.384	5649465.034	4832329.596	426052.07	5627978.634	8567156.583	6769328.676	31470078.01
C12 H10 O11	1005732.429	2731310.057	3828174.951	2685555.687	5400155.631	2582197.824	8038381.926	22976747.43	20611551.39	755066.3248	22754853.87	27627524.94	20255427.46	83257160.39
C3 H4 N10 O5 S2	565511.8582	1204452.993	1212850.292	1242921.19	786120.57	1296720.01	5740093.717	3905022.244	4875927.428	12147587.89	4502434.102	4645019.791	4298487.867	13721401.35
C6 H17 N7 O7 P2	957067.9839	216084.3123	1021779.879	950112.7942	241147.6173	598602.5346	4704712.576	6211828.34	3054860.157	440931.7883	4007392.663	4979192.053	5425302.113	5995556.45
C4 H10 Cl N3 O2	187049.462	226016.8531	275395.7206	244777.0611	314958.3738	256027.534	3440947.435	5984378.376	7836965.873	6987891.917	6769616.701	5476953.537	7922894.407	2306461.457
C12 H18 O4 P2 S	450019.2816	852857.094	1303013.413	863552.063	1598680.059	832211.8898	2254708.842	6389610.038	4847170.629	1339197.372	7492566.106	10179661.45	6828647.67	38945523.92
C4 H10 N8 O	68976.577	77941.07011	78900.58371	77483.92927	76826.16968	79448.81718	10263017.95	13541739.06	13415208.69	12804410.46	10777735.63	13987867.12	14732134.11	13398611.22
C18 H23 N O16	1029367.782	3321775.251	3426042.947	3447392.698	4696072.994	3532376.411	5456877.633	11896500.21	15939680.01	229113.0203	17000191.61	8649132.801	14433809.04	17328230.64
C55 H77 N5 O4	120346.0867	269508.0881	89444.84471	693379.3376	155103.9972	160296.7793	6154891.726	5571404.637	6561275.783	13950425.25	2920250.525	7723971.685	11591771.99	1529972.427
C13 H8 N4 O8	1675203.192	5429985.151	5629845.758	4897701.26	7114421.625	5328245.183	7594245.155	21090600.14	19944081.06	6173603.652	25856331.69	21420975.01	26248599.63	65102915.64
C13 H15 N5 O2 S2	962216.7501	2645555.839	3323751.903	2762108.258	3658409.011	2786318.584	7516610.107	11988928.2	11034814.86	16479037.01	14661844.05	13347565.26	15051638.93	32164648.81
C9 H20 Cl N5 O6 P2	385865.7075	840092.1487	2232968.313	520199.7202	1236216.122	1059278.131	4248966.316	6131818.247	3653360.651	8638158.529	5835408.193	5511285.785	6250220.499	9870432.798
C11 H13 N O10	544607.3053	1196395.975	1637788.082	1198916.267	2674735.124	1347904.543	5883495.322	14457412.82	11062117.32	11785638.85	16385361.17	19537884.11	14143479.39	46118978.97
C7 H15 N O7 P2	462099.9667	740919.5571	1057113.263	798088.6189	857377.1549	942084.9741	3305481.862	3814363.827	4023334.575	413197.6868	3992199.58	4478225.215	3820844.294	7785557.974
C20 H16 Br N4 P	1266426.045	2856100.184	2244009.012	2178167.492	2223703.014	2163809.263	12570749.58	2512208.982	9323119.367	31467448.87	10157519.34	8349885.039	9178864.626	7822613.156
C5 H17 N5 O11	212224.8554	310723.6987	349602.7886	295412.5232	338672.3596	320301.0481	3415222.788	4452061.057	4127982.723	3015039.585	3762153.677	3382833.509	3959586.563	2044136.698
C5 H17 N10 O7 P3	91732.97158	205134.2513	159032.6185	251786.687	165130.036	110495.2121	515769.3762	1947589.409	3906768.011	7801927.141	3398295.096	3449953.534	3100197.109	7815098.965
C14 H13 N6 O9 P S2	57798.61559	64952.504	60705.39218	63520.96579	58386.87994	64442.99089	2520980.603	3066339.122	3608825.741	3773395.746	4107869.739	4457636.218	5139964.77	1632167.406
C6 H20 N9 O4 P3	314754.1929	225310.8518	1343320.199	365021.5895	1270742.613	1038394.801	3959177.168	3912683.524	3456185.58	838331.4821	4389796.138	4644852.692	1413652.374	4851764.603
C8 H8 N3 O P	121866.8599	164196.2534	172104.8814	150647.6617	161659.4131	159922.4907	2688465.985	7072926.35	2437902.817	601473.6869	2556863.746	2998750.042	2889639.169	5926079.123
C11 H10 O10	711206.6389	1800644.433	2241667.969	1670831.252	3030611.586	1754703.576	4032308.897	11338099.65	10162007.04	259696.2276	11680035.34	12573853.79	10933666.87	36054514.67
C30 H16 N O5 P	84574.70833	134751.5882	471432.0594	205952.2583	610190.6938	116101.4102	606209.3773	2017551.153	1147106.597	454833.4834	2036662.593	2957209.261	1677450.1	15125726.34
C7 H14 N5 O9 P	47640.65871	52434.89661	52997.57409	52531.24334	53929.78089	53365.82288	3372397.764	4748317.551	4953782.777	4967505.356	3495066.911	5565182.976	5366747.384	3895279.678
C10 H28 N6 O10	68109.9026	77296.75888	76966.82044	78360.20607	75920.49084	76904.05408	5421588.932	6412173.671	5716773.17	5119903.731	4792240.83	5763557.235	5151095.503	3664727.732
C5 H18 Br N7 O5	48494.10196	59895.98075	50932.94101	53295.25907	54398.4467	54068.85509	2058549.099	3054390.742	3235847.364	1280184.021	2446228.212	2957258.046	3461810.07	4008097.994
C12 H15 N O13	656530.5399	1713090.695	2282992.528	1766358.276	2153921.714	2299797.78	3952070.312	6147147.685	6048920.078	14154970.46	7357933.24	6901142.655	8075061.957	19185404.02
C14 H12 N4 O2 S2	706051.5887	1112451.243	1590324.144	268758.9945	932830.9816	624159.3628	3197145.934	7364709.48	4691164.91	4773357.559	6161413.569	8544516.701	6947658.773	24149959.42
C8 H14 N9 O6 P	634562.0134	1163014.514	1762767.007	831229.6866	1847412.306	1212407.778	3196773.503	4895643.127	4158051.001	4606698.235	4559219.281	4573935.831	4956182.642	10473392.72
C19 H28 N2 O S	71936.21234	80877.64376	81745.5396	81026.25274	83183.41198	82313.54099	3837264.861	3727472.804	4546456.095	5274960.392	4423984.175	4312664.952	5328392.349	1707276.181
C9 H12 O2 S2	1178223.852	3278794.792	3184222.149	2919715.476	3728798.629	3039369.978	4093908.005	9372100.455	9657469.821	8067160.005	11357736.85	6235363.277	14673009.96	40309174.52
C6 H21 Br N8 O5	605167.1705	1163014.514	1795586.259	831229.6866	1869689.703	1212407.778	3196773.503	4895643.127	4068322.25	4457154.407	4559219.281	4579849.37	4956182.642	10473392.72
C29 H66 N10 O3 P2 S	45994.32269	52062.69258	51975.361	51205.09048	51035.13905	51471.49565	2285957.023	2104729.745	2051501.239	720810.4403	1014409.006	1264285.308	1540753.562	244049.5013
C8 H27 N10 O3 P	47435.58787	53577.67178	54250.77113	54915.05762	54020.52928	53808.66378	3314699.568	3281150.057	3530472.651	2859750.535	2594264.918	3344256.438	3169176.471	1480397.701
C12 H17 N O10	338827.9009	937973.1394	1013791.945	1062767.998	1411989.188	947086.0264	1678537.402	3840765.421	5558420.212	343231.8561	5848871.62	2972787.733	5715492.39	7232373.211
C16 H23 N7 O7 P2 S	95765.73861	193824.8672	381782.8297	271184.5817	517438.8323	164273.3532	1223705.168	2944881.654	2923128.202	390079.1163	3185683.028	4638600.86	3672998.559	12519846.87
C4 H15 N10 O P3 S	636143.2339	878038.0295	1013436.779	1423358.822	701441.9659	1522933.172	1548247.709	3356859.686	3250376.756	1375206.969	4525909.218	4680440.04	1189512.787	16048171.22
C6 H10 N6 O P2 S	156537.3319	488613.8932	813692.2706	271069.5232	753296.2036	446838.7155	1212172.576	2839581.725	2506040.998	261377.8536	3162918.562	1740005.085	3373598.435	6305486.94
C17 H21 N O14	51384.76177	197326.3554	219325.7098	77228.18562	257815.7838	228901.6699	940419.0677	1684884.562	2158637.685	185600.6698	2236509.033	1612823.198	2428693.752	3551744.226
C20 H21 N O17	97355.94938	582038.9539	737491.9744	451410.6171	1233327.76	670118.0651	932023.1074	3565041.615	3836806.773	340116.1641	3411326.511	4160934.769	3417311.272	13994441.79
C19 H12 N2	38597.66913	45562.75989	44789.56572	44016.03739	45713.40946	45466.28556	524841.5145	846792.1959	924198.4318	415132.2808	927916.0477	1134483.886	1185352.143	245618.4601
"(1E)-4-Oxo-1-butene-1,2,4-tricarboxylic acid"	940465.1919	2202033.504	2627858.286	1720499.725	2768027.713	1918658.537	4165519.557	7589520.073	6673756.694	374349.2998	6774719.487	5417820.322	8449826.643	13971737.18
"(all-Z)-20-hydroxy-5,8,11,14-Eicosatetraenoic acid"	147648.6028	330650.491	109736.8989	850684.0001	190291.9248	196662.7761	4101293.298	5695817.759	5945695.811	11012974.36	6852053.92	4273255.065	4095663.832	3198107.657
"1,2-Cyclohexanediol"	8822333.292	14695905.9	13242766.42	13038294.91	12845374.78	11791669.98	32782969.21	43884431.26	44613217.62	67013761.51	48714473.74	49876142.31	45693385.93	99253898.21
"1,4-Dihydro-4-imino-1-Î_-D-ribofuranosyl-3-pyridinecarboxylic acid"	8638508.514	10702275.15	18036934.53	11148455.11	13021547.37	14033770.33	35266871.76	43777260.45	39152372.57	29775538.63	45064588.98	54370672.57	54001595.66	123430840.1
1-(sn-glycero-3-phospho)-1D-myo-inositol	198900.0373	302018.4426	286387.5925	330771.3344	231807.7653	282667.3863	11904242.66	18707663.85	18345359.21	25238928.24	20120012.16	19058242.85	23493478.12	19039080.66
1-nonanoic acid	15178501.42	23215999.08	25609300.89	25729281.16	28774918.69	29959614.23	71921492.49	85117367.37	89921023.26	112566492.1	112836991.2	111743317.9	95984835.02	186597468.2
"1-Oxo-1,2,4-butanetricarboxylic acid"	276195126.9	314297960.2	554675566.5	240903605.1	507656281.4	347038827.4	1399337346	1249620917	1173351941	153218675.1	1343830926	1321115550	978029597.6	2861804995
"2,3,6-Pyridinetriol"	1973842.248	1430039.543	3646680.656	2656960.301	1718287.285	3456942.05	34757217.58	42534080.02	46904687.25	87447493.24	47344846.51	56886076.2	64670033.94	49438112.12
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)"	672151.109	1025360.787	1011280.2	1077472.418	1028790.132	1021818.595	15366654.27	22855887.75	19958875.6	27119986.98	21097551.71	21702144.75	28082359.37	22780037.76
"2,5-Furandicarboxylic acid"	43571593.43	60689109.97	85436914.44	36293294.68	109852506.2	56796521.69	146457192.3	264749477.7	196550013.3	4621166.328	226953232	267665210.8	198892893.7	825949206
"2,5-Furandicarboxylic acid (2)"	3468618.488	9220633.193	9919208.277	8548719.521	10172961.31	9432899.715	13208621.84	33204350.87	35282800.23	9490407.329	37152682.36	31945922.57	36927655.42	103760200.3
"2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid"	83977026.76	190640859.2	195848627.9	178183349	193126699.3	184818494.4	207856230.5	621912704	714210571.3	6477385.433	965762477.4	807851836	915808758.4	2473814365
2-(Methylthio)ethanol	22585842.62	22576242.66	23535150.66	23266448.19	27351119.03	28426963.76	78478305.27	91825643.85	68629310.43	128275590.8	87146606.63	102449239.1	101897631.5	178079060
2-Furoic acid	26923343.58	21099683.57	22288640.46	22705406.15	23243907.7	22875529.16	331487393.9	457096245.2	451100725.3	637480075.7	491183625.7	535296968.4	536806189.3	677292574.8
2-hydroxybutyric_acid	1595160.966	1059733.765	756313.0416	2275015.206	813222.4141	963462.1156	239014576.9	341581641.7	450215434.5	890117010.9	368017352.9	211731783.5	163285202.9	201681794.2
2-Keto-glutaramic acid	999419.3428	278819.5503	1372229.284	1135300.885	1460798.845	1257505.88	64418610.4	80828537.74	84838968.36	157501999.1	83224382.26	107492471.7	122746968.3	77463672.51
2-Keto-glutaramic acid (2)	13067762.73	16440824.44	23298649.87	15119115.94	21858616.56	17925989.61	50192360.51	69683984.89	56837673.93	71935129.35	78966287.29	138260080.4	83313101.16	385759133.2
2-Oxo-4-pentenoic acid	21939017.84	17803142.28	19414009.52	16466007.19	18099935.55	26831327.29	36899748.65	83648774.88	100422165.1	18963527.13	130816216.3	111567264.9	75037391.86	334456237.8
2-Oxobutyric acid	17532953.15	17890992.1	18413214.77	15455179.91	17965280.31	20337110.93	63566512.14	110771172.8	98080784.51	97270881.24	88707157.37	112098879.3	101526746	187801002
2-Oxobutyric acid (2)	24208246.59	21234829.28	30832768.25	35465186.52	28947678.21	32709178.15	65704065.96	139465053.2	108666158.7	90177351.3	92294413.04	92140186.5	100196076.6	233871885
3-DEHYDROSHIKIMATE	6765134.929	9014283.003	10438559.33	9054534.139	11282013.34	9838562.81	28280354.58	36802524.74	33411277.07	7116257.362	35557253	35758259.96	31842102.45	75280186.51
3-HYDROXYMETHYLGLUTARATE	244953.4839	108839.4034	126244.7635	803356.9877	276598.7282	1175957.158	12274538.2	15956354.28	15589903.58	24986539.13	17300268.28	18742308.13	19123480.96	21749538.18
3-Hydroxyvaleric acid	2085936.946	1099539.419	2643141.941	1056524.187	927053.1199	2451124.924	126831275	116953454.5	158068543.8	172287384.9	179765849.8	185140937.9	134387934.5	191893217.5
3-methyl-2-oxopentanoic_acid/mevalolactone	7991975.34	1728467.821	2238139.794	937582.1094	2415635.598	2194906.215	20392028.01	32681063.66	39158356.48	140686452.1	43315092.15	67143639.14	45673741.87	44460452.39
3-METHYL-L-HISTIDINE	1382370.249	1426433.393	531654.2893	1574218.786	315648.3518	350773.8231	7679366.645	17872027.31	17633968.92	6919996.495	13420092.14	17280630.15	13886613.93	13882013.46
3-phenyllactic acid	247955.9692	541923.5173	187059.3352	1705734.701	270503.231	349331.5169	23967975.2	28754887.84	29995778.48	38561484.13	36349418.33	44280498.96	41941505.32	35855146.2
4-O-(4-Deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranuronic acid	50963588.47	32308135.65	108030538.1	55441702.78	132786250.8	45308999.94	448627411	469647809.1	533232118.1	12378008.75	510579559.3	604863084.2	435874291.8	1086838668
4-phenolsulfonic acid	119069.4973	261798.5586	77826.26391	810445.1757	133892.6241	168732.3298	102620404.2	126391002	157205937.5	89237030.87	421758424	156844409.9	126467930.6	417103896.4
"5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid"	1420488.02	2376016.566	1466864.804	4414995.033	1374475.115	3300033.784	19879063.7	15168259.26	16509778.79	18311863.92	21822058.02	10242401.09	21688878.99	15677358.39
Aceturic acid	4482923.702	1710213.526	1649526.158	1698959.57	1683578.797	1550392.948	33655826.23	41871250.83	46339018.25	59368502.95	27562176.97	49002614.28	76039481.67	37296753.26
afegostat	231012.1104	432209.1822	369953.493	476298.9206	297028.0019	368680.452	14944861.01	33696479	31297953.33	34807754.19	30334064.92	29851827.75	33060174.17	23382691.09
alanine	9635397.82	5656218.277	2566936.723	6024550.051	2038298.265	830960.5267	261791491.3	348782792.2	348950291.2	427753278.4	396501806.1	439515885.3	412973447.3	382534307.4
Alpha-Ketoglutarate	24290777.03	39280365.18	50396811.94	40075478.74	50059968.68	44225698.19	100618402.8	135763327.7	134161368.3	130020162.5	150326024.8	145242951.1	180095817.5	327646870.5
Alpha-Linolenic acid	110040.2708	255173.7538	84687.53922	621815.7483	146854.4765	142667.4905	3656690.526	5133456.602	6036818.855	11354885.06	10036672.64	6201051.111	5418511.503	7137379.552
AMP	123699.4541	150804.7463	168360.7823	163471.3756	165606.8859	173709.5193	16970030.58	27630025.1	19278487.04	21167956.19	36983643.55	29065999.33	9578157.386	38717009.15
Arabic acid	147474859.4	187031015	222469604	196332638	216361190.2	206567120.1	527716127.3	800658999.5	759586200.7	612823062.9	732146412.8	747164397.2	746624505.8	1477861100
Arabic acid (2)	15698186.83	21683100.9	17063988.23	18719015.09	16789679.42	16722599.32	81727183.79	75830767.24	69248916.73	132848352.4	84281125.22	89183948.9	86889421.97	148999092.9
Arachidonic acid	142887.037	319987.2403	106197.9595	823250.0266	184155.1412	190320.5369	37824257.84	64014876.91	62135133.89	45872658.33	115058907.6	64682481.08	56217384.61	51013305.75
arginine	117663.2873	330386.8903	310432.6675	456342.5667	256751.7549	490699.5595	647350447.7	788446156.2	754849069.9	731692987.9	657996120.1	665146033.6	739675206.2	539169966.9
ascorbate	3594926981	2709722644	6811187739	3981385595	7999089760	3576881008	24221954756	28452442471	30010175981	15788181.97	30034691918	33940745198	29105755699	65264921188
ascorbic acid 2-sulfate	74330.14459	78362.5461	77025.03326	82337.24654	82870.60604	82631.64503	27527252.33	28417046.17	38817796.52	30737802.96	36280591.42	29331360.56	38677365.01	25709438.66
Aspartame	132052.3745	347207.9953	209449.8938	282033.7001	218117.7348	176950.0392	18808512.32	26174080.34	25144411.88	26249722.56	24681235.48	26293132.16	30887510.51	31893608.46
Benzoic acid	30311492.37	31624453.35	39969177.02	33605817.92	39051356.47	35762648.84	78644065.13	108203395.4	104782914.8	171800303.7	125012280	113343293.9	118200049.7	270608776
betaine	5060628.661	3596267.18	3087201.408	4144606.686	3323845.504	3495189.38	69901607.79	101980312.5	84290206	126577078.4	90470754.57	105426811.3	112913480	114706015.4
Chelidonic acid	11933643.23	11070425.27	8859967.722	4734190.071	16988264.08	13588038.83	30242793.72	51467514.68	40954783.98	9284485.706	59140300.01	43153939.62	41809357.24	84846075.95
Cinnamic acid	332332.2145	526342.9626	449766.6717	661357.3223	481447.1285	462575.5852	26205131.03	32293330.6	32198542.03	29165260.83	27848173.31	35866116.81	30725157.18	27693046.6
cis-aconiatate degenerate	15661215.59	31281325.47	41233262.7	26483311.42	41265931.12	31369731.29	112948720.9	165437473.9	175689768.1	59980435.46	178245138.7	189467060	181963104.2	370271810.5
cis-aconitate	47963800.43	56558123.18	88075996.57	56200099.54	78702307.91	70807392.16	284237572.5	428902072.4	453535189.9	411906870.1	469124939.4	477300090.5	511456836.3	679786070.7
citrate	59561979.48	111901640	87840142.57	92656769.36	92223069.82	107472116.6	4754901075	6424569109	6642931466	9656029010	7129378234	7737925125	7605053714	9687158375
citrulline	96565.31608	113237.3077	121218.7758	124929.9531	154355.7756	116048.2997	19049926.4	28922281.42	26902971.95	27376050.24	28794079.38	22526347.37	23527721.38	19942974.89
coformycin	96110.0248	103960.342	130104.2657	122335.8008	143212.0944	116722.8136	8055826.093	14145086.6	14316322.48	478854.6365	12568753.99	14317238.93	17282916.6	16827205.57
Cortisol	152238.9771	325638.6178	97954.97204	923703.1937	177710.6466	188854.9536	5953405.504	4035959.85	5903254.318	16733016.24	11146201.79	12761107.14	10222303.29	8126318.064
creatine	235631.0173	298283.0873	362012.4133	302660.3398	393059.3828	314475.3551	103702056.7	142805068.8	158261539.2	191459256.7	158899540.3	164721326.3	167678213.5	155139844.6
Cysteine-glutathione disulfide	437899.7784	850406.8186	827260.9504	888160.3322	829428.2615	772130.489	19670250.75	28318262.45	26897046.58	18339357.78	25857491.78	25120787.65	22986366.68	21847370.15
cystine	177036.0651	253131.44	225599.4692	261784.2617	232401.1771	251310.1892	22705577.52	29559450.07	28024457.09	12569868.21	25771424.77	36536571.8	29630554.35	20525529.78
cystine-13C6-15N2	2632328.336	4254179.786	4930323.174	4483170.64	5224799.583	4337551.116	9932402.436	14475873.52	13634784.3	3015848.097	14830808.02	14730581	14912227.42	34039670.52
cytidine	228755.9848	655263.5703	240552.4663	346659.5155	237993.3682	239225.6927	123813577.7	87367449.95	85339074.12	355718852	253179459.1	89176187.48	98721470.84	87535445.43
Decanoic acid	40039485.19	45729903.23	38605606.76	30096167.04	24234283.65	26475004.46	247234992.4	192498749.4	196803404.9	405909024.1	242827697.2	243508823.9	181532194.3	284122731.3
"dehydro-D-arabinono-1,4-lactone"	2582926274	2457956147	4513344527	3016920620	4870758694	3084114200	20370077384	27899388755	27266575056	3174252667	30098264674	29008172056	28590258486	53151781340
Dihydrothymine	8608599.538	6017964.287	1126288.387	5229481.688	793318.5027	1475103.603	65902139.25	95123911.43	98039344.01	94969837.24	100430697.7	94949408.92	92530346.72	95831441.07
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667)	189446.2381	254592.0137	225787.0455	252212.9448	228970.0523	248557.7185	10199148.39	13989389.06	12325577.75	12539511.74	13394255.73	13628164.46	17647236.73	14884736.36
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658)	285919.2724	435032.4708	378077.8549	426434.7328	385432.4935	398496.8292	33432934.35	50637688.43	45393644.99	54735426.22	43485485.31	44854825.5	59026872.62	52535617.52
Erythrose	2287294.004	4075302.095	5022077.446	3769632.106	5426308.492	5013840.105	36963467.58	49761362.89	51706864.88	50549767.92	59273688.57	52150932.21	48585929.3	55578593.56
Ethopabate	132534.4212	864546.5675	225125.5677	481304.732	450666.1979	242057.9886	14670604.97	21471705.41	23229359.2	29847039.27	34909508.33	43186368.95	34810828.66	28428160.53
Ethyl acetate	4312917.791	5815735.996	4932362.567	29063139.14	5585400.561	5341334.331	60998087.49	90694172.2	107193391.1	99542734.89	98591756.88	122165861	134316755.7	117612583
Fucose	136562.3529	198336.9529	165680.4263	210556.813	173541.9905	170037.9809	45847814.08	78438757.31	59335244.5	85146841.77	75024043.91	90007480.27	85991089.95	71985295.63
fumarate	2214987.458	2758859.13	3195662.613	2813922.082	3124604.775	389727.2366	40717849.18	56233276.32	57690198.9	67810055.09	64209927.96	52381019.91	54935974.7	62318504.79
GALACTARATE/SACCHARATE	32554928.36	46961762.6	51895085.32	44617821.52	52201924.99	46069027.11	85998321.72	157663431.7	148253297.8	290482541.2	164125817.1	157738301.9	161500535.4	348531428.1
gamma-Glu-gln	82037.23793	106552.8185	104040.6234	101607.6866	104374.9539	102573.131	114936067.3	158705789.3	166978668.4	132157085.8	122000779.8	119485499.3	146700324.9	149192458.5
GLUCONATE	202130.1213	233797.9849	245891.9996	271073.792	281735.0668	247611.8296	280731609.4	416822299.4	373718721.3	217279398.9	379850141.3	363996510.5	368618674.4	321917354.7
GLUCONATE (tail)	750773.6389	543254.1981	1074556.409	750825.608	1269836.67	661367.7408	62717565.22	92815110.78	90867771.49	186567165.1	125229552.9	99638807.4	100042777.7	95914900.93
glutamate	3354528.996	1283090.043	2193755.832	3030996.902	2237868.454	1183812.882	30513338.43	36696888.82	32335237.87	53249949.3	37846930.98	33994922.15	23845853.57	58663674.63
glutamine	2670024.322	2080073.673	3632603.75	4430238.779	3220363.322	4567123.263	949513878.8	1349195552	1379440788	1267513774	1399386542	1357959203	1244822268	1212744811
Gly-l-pro	2316758.794	2368264.451	2795978.107	3623129.92	2573442.288	2110009.605	2220027.592	34695293.08	17391020.28	5733631.837	37078033.84	63524492.76	50391387.55	192257101
Glycerol 3-Phosphate	74583.00973	95007.6331	98820.14123	102156.0606	105531.9271	96958.09768	59030008.53	98009036.31	75828738.62	98367669.16	97712121.74	72336395.98	72814361.4	95164065.86
GSSG	114672.2863	201546.9153	175025.66	267186.8838	198536.7129	215271.9243	3429927.825	5690206.785	4649216.571	4938773.587	5602106.303	4441529.971	3857815.912	8053729.358
histidine	2450568.453	892398.2614	687168.045	774272.3288	700515.1254	728082.9908	272987904.8	418074247.9	442272087.8	187400695.8	303705142.1	434018595	431621818.1	419138753.2
Homo-L-arginine	79294.23349	93603.16834	92014.73462	93293.79652	93912.65961	95137.92629	72726468.09	106210730.1	111924841.8	95962371.5	95502637.51	129182569.3	128459862.6	72861639.92
Hydrogen bromide	1360649.816	2111637.036	2001038.432	2089235.05	2087798.902	1988194.655	26285523.64	33223406.42	31153720.19	29900014.19	36389940.07	37607555.17	38259900.58	42436569.24
hydroxyacetone phosphate	94549.08108	140984.6727	126895.7115	127894.8112	122440.0309	109381.5776	65824175.15	86641490.69	74155205.65	111038854.7	81790284.2	83751056.71	108312673.9	85121614.82
hydroxyproline/5-aminolevulinic acid	2291269.405	1012768.553	875573.6192	1540901.557	862971.7604	1311686.679	40172845.84	61920585.98	53707998.49	69177714.22	73759920.62	66717810.86	61354027.49	60248787.12
Hydroxypyruvic acid	418509020	773464852.7	717793392.4	937821151.2	739489015.5	691079216.6	1287919507	2262080291	2218897604	2631953326	2406196810	2303949405	2428749218	5384555703
hypoxanthine	172138.991	317665.1123	182923.4717	454570.3916	196852.7586	209043.6159	246611176.1	197072697	183781027.3	498223344.1	375923736.1	153061242.5	150183238.4	171523528.8
Imidazole-4-acetate	13462034.62	18427161.5	9948107.844	130658663.3	9994846.956	11646620.47	27239129.72	84172603.44	55745574.01	71505262.63	92774923.3	124647214.7	115749494.8	322075026
INDOXYL SULFATE	205402.1742	388823.0907	199875.7707	770470.4505	275617.1437	224398.5163	36289055.72	35275764.88	40104142.11	32321700.19	73585707.2	77695600.69	61543181.71	67998574.4
inosine	211931.4586	775828.4933	281571.6418	330262.8498	266563.2789	270634.498	37010704.95	35953208.37	35774559.94	74185789.75	63147965.74	32038638.3	27553609.65	39559991.79
Isethionic acid	102975.988	149909.2187	171862.3085	132639.484	141086.9148	148608.707	103355897.7	158894708.5	146156350.8	169296793.6	187095958.7	162285896.8	156366344	165899718.4
isocitrate	16856952.64	36539077.99	36248705.01	35035424.11	36325927.44	36992405.86	252066686.1	354859615.3	344832351.5	299373778.3	345177102.1	379546707.2	384575636.3	565777903.2
Itaconic acid	27830189.76	72592212.08	41199787.14	38492056.31	41128443.01	41124474.62	142682713.3	219098110.4	226458051.6	274983957.8	226112325.8	237677855.7	272191081.8	402988117
Juniperic acid	161399.9732	374500.1835	116490.1744	923321.944	201452.2714	209382.8247	12876436.57	16949532.87	18956357.59	26693766.57	21674367.85	17797403.36	16486486.11	16661479.09
L-2-succinylamino-6-oxoheptanedioic acid	1678182.775	2226318.815	2567616.811	4118975.048	4239384.098	2256891.607	13732912.99	16193028.64	9199019.079	1490439.198	20095011.23	26631446.1	20464967.13	68031922.34
lactic acid	111342480.6	129983218.7	104556640.2	114315920.2	104786420.6	143381345.7	13667957645	15174405003	15953240077	26919457230	22692694794	22104339949	19454346661	16726968801
Lactic Acid (tail)	62523615.46	63348505.77	49567759.17	53470182.51	45737288.79	64831037.34	432607547.7	290922549.7	299182744.7	448339752.8	1600469248	1587688255	310098123.9	589184910.9
Lactic Acid (tail) (2)	25212505.56	27162731.49	26150543.44	24911768.58	24168678.54	32647565.79	513683335.2	637307461.4	641715010.5	1113696251	882862362.7	819734365.5	777843436.2	708402675.5
Lactic Acid degenerate	116926172.9	112996780.4	69082964.64	117434342.8	66445789	118427938.3	543889592.8	751421990.6	746914317.7	1330621484	334142880.9	378590423.8	1182089741	481878844.1
lauric acid	8054326.51	1280994.751	2600195.569	1073359.37	1857311.701	3959627.908	14033248.82	19877193.23	23257738.8	29580210.4	25381363.13	24085284.95	24393843.3	44581788.57
leucine/isoleucine	12817506.45	9184205.169	14383263.36	15958947.68	16971839.87	13926254.09	1979326651	2306718708	1672311612	2269987381	2116421034	2306020756	2382063345	1514418880
Linoleic acid	137858.2875	308725.6473	131115.693	794276.6629	177674.007	183622.4185	41822030.14	60362465.74	63481706.52	122400969.6	105321248	72058584.65	71251613.73	79714229.22
Lipoamide	3171475.776	4988336.349	5877811.517	2280141.071	5819494.89	5275440.302	11096005.88	22328949.57	16874600	19349348.13	26213568.88	41307612.96	24311999.39	132185409.1
LU3453000	5554421.216	7525074.823	12858544.28	7246367.004	11977705.66	11909723.16	6348365.857	68272650.02	45601910.77	193641725.5	89143175.37	56388929.84	77051679.14	162971431
lysine	306384.1823	1123956.192	186690.0589	1554292.598	69770.89253	1559993.214	773591826.3	912193994	887004641	690518199.8	662858274.7	874787380.1	976171589.1	428461025.7
malate	23191922.03	35328221.56	39312148.92	35879009.88	40774623.21	36345552.88	486481746.6	621721234.7	641098752	972110856.3	720587824.5	634845283.7	605699425.8	727610096.5
MALEATE	93539152.38	79930644.07	176929331.3	109778838.1	200313926.8	102066073.7	578794488	686126751.3	698246639.2	91583980.4	727443398.3	799293708.8	707828751.7	1585140731
Maleic acid	75700625.58	78161350.38	128822267.4	92857726.52	141211881.2	90404625.2	519400607.4	716654988.6	694384225.5	240832378.6	762047679.3	742004047	744065612.3	1429251272
Maleic acid (2)	57663364.98	64394017.5	88604956.31	61122151.93	93702112.88	72087716.47	261830841.8	266825459.3	257338178.7	23364978.97	286870090.5	319381245.9	201625848.2	617393485.5
Methionine sulfoxide	372982.0359	570964.6529	583106.6213	484906.0023	603293.4926	568434.813	113954200.6	274219374.7	251110728.2	113207431.5	170154889.9	189627165.8	184533066.6	78769171.96
METHYL GALACTOSIDE	140241.2282	251698.9757	129140.4502	336154.8785	155327.8582	135614.6087	74113309.95	125665293.8	100952413	134674591.1	114268530.6	139708861.3	89990432.08	171489435.8
MFCD12546417	117645.1632	237001.666	90174.75507	736068.724	131955.4411	161812.2374	103856394.4	111197092.9	107119813	182649535.5	148264596.2	108582806.8	139263504.5	88324130.46
MW_157.08528@RT_14.670	171698.2378	189380.604	82053.29093	85066.51662	81005.96402	81986.37656	12373144.02	15770616.38	14679257.41	13349534.85	12889481.22	12794104.78	14219216.78	11580248
MW_167.02491@RT_4.922	519482.748	900639.458	754093.0724	1131666.124	733006.2479	758935.476	395571297.5	332504515.1	303151169.4	500606790.9	344231869	374693432.5	397176791.9	338251186.1
MW_168.05122@RT_9.206	144791.9173	1652326.281	1989184.399	445679.7215	1675514.294	177374.1372	22940565.81	24012275.01	27461631.45	29614311.31	32184072.46	27356867.89	24239574.14	28844589.26
MW_181.99782@RT_8.593	2619218.131	3276265.483	5731801.562	3961181.864	5899143.791	4343440.51	238641183.7	325989272.5	318570979.6	32175473.44	358155438.5	337530897.6	339833755.7	516699333.2
MW_196.09328@RT_14.706	100291.4357	113277.4329	114700.5438	116343.4511	111466.5972	111778.9477	35250693.15	43864199.67	41520401.95	41911392.97	37414177.79	39964126.95	39614469.65	42978443.29
MW_202.02961@RT_2.007	87170.30878	190557.4946	59432.03808	562879.0794	103889.1929	108203.7923	33079457.21	28775419.28	39293082.58	37355758.69	61161823.4	41827369.19	55030993.4	17273924.98
MW_203.97981@RT_8.612	891698.1206	1127963.846	1393253.757	1201805.567	1211531.946	1297804.255	18826480.35	23055396.04	22320930.67	2981743.121	22952245.63	23848753.82	22639922.74	51645657.61
MW_216.03964@RT_8.684	549422.9723	682158.162	889529.745	744043.0632	856026.8207	700721.7075	265615701.4	642372752.2	540910993.1	128744500.6	150787505.7	147818406.5	222984657.2	141764009.6
MW_217.91624@RT_12.235	106804.6072	145128.465	135618.2822	144126.9009	131092.5748	131726.7461	21943762.43	39730463.92	37140008.16	34549439.49	44793955.78	41650034.85	32409938.72	85260346.27
MW_225.94721@RT_8.532	714651.3896	1000722.099	1307814.122	1156302.302	1132138.612	916213.7865	147368222	167316575.6	167449902.6	8151228.958	195179156.5	187243071.5	165517635.1	334726663
MW_231.11079@RT_6.874	108988.246	158222.9474	172867.5961	178391.6284	269117.356	146921.1681	7852958.536	10483921.64	19953510.28	10382202.82	17438413.43	15594988.88	15427075.38	19403198.48
MW_234.08527@RT_10.478	168236.2455	242861.7853	214385.7393	248771.9173	220849.3591	238818.4728	17033223.71	26703810.57	22931426.52	18279009.52	19036546.99	17289215.62	21360355.87	20262184.64
MW_246.08459@RT_4.999	4775568.738	425943.9653	6760110.539	563353.3005	6237664.849	6493515.833	34224441.31	50680906.9	53344490.99	69201643.06	50906353.2	53998788.08	48285701.1	62657655.39
MW_248.10026@RT_9.781	100423.8572	107699.8011	154459.9826	128543.9274	160728.1804	125976.5628	17516413.14	23669166.8	20249029.55	27781193.91	34127958.34	18970777.79	21846036.19	19218441.37
MW_249.03070@RT_13.154	44707.73547	45731.85888	45694.89653	46548.14924	45933.07253	47876.57732	4839434.898	5888812.761	6138635.891	561346.1812	7693846.355	7505337.035	7755662.434	5533492.357
MW_260.13721@RT_6.892	645986.2276	697315.2127	228014.6262	553668.5816	237450.747	192634.125	36693093.25	54359549.98	52208048.21	56399169.72	49377106.02	53939007.34	63451699.72	67799137.68
MW_283.21457@RT_1.909	221697.6592	257028.9506	485181.7784	738924.9679	211387.0364	257393.0015	4711000.083	5589259.73	6577983.382	7511751.4	6115564.023	7060230.535	6523086.64	10707576.15
MW_296.00026@RT_12.402	908955.1637	2641909.216	1847882.138	2433103.42	2065265.088	2582127.459	108965797	132159136.7	139071187.4	164828745.6	157142607.2	158200539.5	157278781.6	250802233.7
MW_297.04530@RT_10.230	146314.0509	206816.13	198984.4012	212412.3478	202044.5474	184192.9515	32138344.19	51578159.33	46486479.62	19330796.2	34708070.83	33950600.09	41025526.34	44123103.2
MW_303.05874@RT_13.814	47235.21147	105113.4617	52546.53667	68480.12969	53470.8099	92880.27064	10617411.76	16466880.39	17018412.56	20868577.15	13368409.89	18514096.38	18558484.99	15121859.32
MW_303.15422@RT_11.640	284810.9916	409572.3189	368674.4127	424781.7858	376170.7162	387298.9978	17616330.45	26785664.8	23521966.41	27143797.52	23225350.76	23051353.62	29608969.1	27778529.14
MW_303.97320@RT_12.217	66374.46389	88228.70949	72074.65698	81194.74097	80180.24138	81862.49996	2902996.635	4413861.503	3881204.585	44559155.18	4154833.81	4240860.717	4555570.271	11262923.28
MW_305.98890@RT_12.146	60204.15729	118562.3882	252614.1583	108512.559	110399.7688	163982.5668	38890768.06	60748960.66	60331175.47	46645907.53	71883260.85	61493785.8	62133625.03	147060444.2
MW_311.96380@RT_12.332	54474.93409	67283.01941	62555.86398	66973.27762	61107.4683	62603.39751	8414750.687	12312228.49	15938107.2	15139423.3	20217219.17	15677510.34	19790383.72	7842775.979
MW_319.02183@RT_10.792	196317.4714	360206.8699	369014.1045	366381.1568	409104.8581	278049.9503	11065620.84	14471375.34	14925059.32	19338457.21	16607061.08	12932499.28	14060317.56	14008858.1
MW_321.06957@RT_13.811	48150.90189	79056.07834	145760.9926	98676.86249	234237.1089	62638.50554	29341031.1	43877184.05	45583685.67	54899383.31	35423957.19	49947148.69	50055657.98	38543733.06
MW_344.19851@RT_1.985	246130.1445	552831.8188	167809.6169	1589319.931	294727.7079	319753.8225	5462986.645	28221779.59	4736378.606	53837393.75	44997303.24	44925661.25	39289957.53	48368629.91
MW_372.98140@RT_12.400	100912.2104	368652.5136	218018.015	286531.1743	44977.73443	277442.5581	5956317.008	6298108.465	6758414.993	10723109.44	7528031.553	8229210.053	7234950.041	20656874.31
MW_375.25189@RT_1.761	1275904.338	2629009.554	4059865.324	2116456.483	7189229.63	11458765.15	56004190.81	52377627.86	66145594.12	83403750.5	62267996.32	56259008.12	58007228.03	123588350.3
MW_392.03922@RT_12.324	574880.7978	441507.849	869787.6895	1046575.991	861234.6194	831607.222	38060556.42	57283386.99	66750476.82	34310539.79	79014995.72	86802499.09	69570442.97	59564606.52
MW_398.20613@RT_2.153	124430.8494	169538.6969	103904.5383	946286.4266	220835.8852	300802.3364	3316816.54	5057723.087	6542171.285	6379086.12	5250972.508	5112840.243	5144171.225	5673018.975
MW_406.02362@RT_12.452	49634.00754	63336.26163	51492.46042	61940.34503	56934.01295	57397.11404	7551718.513	8072304.115	11421841.33	16481530.97	11258290.09	12538985.46	15004112.72	4537072.55
MW_407.03808@RT_12.300	388141.2934	1373850.953	758357.5424	1333318.776	2310976.785	627089.9816	13799209.32	18741012.82	20435829.86	15659223.08	21019627.16	20827620.21	20228197.36	31622786.88
MW_408.03426@RT_12.293	414659.9163	820336.6679	828853.665	5801821.399	903696.2658	813336.9925	53060348.66	76090218.25	80887863.29	60819862.32	84721159.54	84399535.57	81538360.48	131877307.8
MW_412.13438@RT_6.720	89835.16694	129771.4341	89744.90806	142180.7933	97883.32512	84847.60255	4140579.441	6099531.64	5754678.179	8659572.668	8441977.823	6333595.283	6934006.178	7055057.403
MW_425.04841@RT_11.930	787072.0357	1430537.972	1855944.62	1218709.963	1866622.945	1573452.775	4017695.642	10200157.38	9931767.186	17741785.95	9520013.999	10889140.87	10720602.69	18892159.6
MW_466.10637@RT_4.823	325667.5782	515787.608	440746.9885	648094.3709	471792.1211	453299.0303	102694102	48311560.51	43925279.15	315139861.1	164194564.3	52396507.84	55689844.05	46924126.18
MW_555.31773@RT_1.956	170578.8681	383136.4343	116299.3447	1101467.663	204259.088	219994.4976	6274991.225	6050121.522	9750196.264	12512812.7	8529619.277	10869783.24	8971995.551	3355366.353
MW_557.33318@RT_1.931	198666.613	446224.1928	135449.3505	1282836.803	237892.663	258092.7625	31988410.69	40371185.4	50597825.84	60115542.95	43460706.43	60752368.09	52411514.85	19030557.94
MW_581.33297@RT_1.892	198748.9392	445779.0988	135314.2443	1281557.216	236533.8306	257835.3235	9978921.686	9343346.644	13218531.95	16906568.76	5401321.693	13969202.58	16116480.76	5273947.274
MW_747.52194@RT_1.684	95947.84574	214408.2191	71311.3355	552807.786	121715.6069	127799.1755	3261073.207	2753500.037	2962928.732	5499061.919	1697850.598	4610333.401	4249393.118	1180989.337
MW_819.56496@RT_1.710	128662.5105	288132.2374	95625.86196	741294.7839	165822.3397	171373.9651	5679311.818	6679089.699	8041654.167	19970016.15	2850824.926	10553729.39	11174174.7	1635699.996
MW_843.56688@RT_1.705	119595.5634	267827.3347	88887.03314	689055.1643	154136.7106	159297.1085	8195846.63	5465144.357	6877456.226	20759993.04	3547392.99	13292927.36	12230400.9	1520430.946
MW_886.56034@RT_1.647	95942.6881	214396.6937	66293.70695	531623.7035	121709.0641	127792.3057	3905000.036	4557395.729	4805438.79	9017872.293	2579966.441	5400614.023	5876394.964	1095607.199
MW_946.36560@RT_1.650	76428.18575	167148.7497	52809.73308	423492.7743	96953.74545	101799.671	6339322.466	4008299.288	5987242.294	11242438.72	8838740.78	10985408.38	6489609.781	8158274.048
MW_97.97685@RT_8.603	2234368.49	3906628.619	2605009.988	3253056.457	2710023.644	3295903.032	208547941.2	294158538.7	273035529.1	414020976.7	325774738.4	303751087.1	309071460.1	417771893.7
myo-inositol	3705454.532	1114945.29	1031823.87	1210573.357	1045733.104	1104896.618	192721294.8	287692588.5	289959839	352120978.9	398498921.5	273474036.4	292026123.2	283153724
myristic acid	4406199.246	3398949.214	3513636.743	2170968.506	3571488.807	5619917.703	35701128.77	57665983.23	62793305.07	99408490.4	96881055.97	71400213.77	59986184.54	69737307.75
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"	2685764.193	3168571.623	4255584.272	4167711.396	5161018.286	3531203.286	14684117.82	56213920.3	30061638.35	13919906.59	40425976.24	79663575.2	59680502.46	181924350.1
N-Acetyl-D-quinovosamine	325455.5236	243892.327	216804.1064	223732.1422	225776.2929	184263.0619	3909008.586	12638865.11	4394778.541	5154990.387	10906953.84	10939179.07	10220489.87	5073805.535
N-Acetyl-L-aspartic acid	6721021.235	8743688.693	9489621.401	9358682.126	9821119.823	8744617.594	18851420.42	32001019.67	27239309.99	29000036.56	33933530.44	30180318.33	27824246.15	68969604.92
N-Acetylgalactosamine 6-sulfate	490522.4143	354938.3556	702067.8096	490556.3686	829655.3275	432108.54	162293649.5	254192202.2	250777657.4	937565.629	168243632.7	189305969.2	216305420.6	214741156.1
N-Acetylglucosaminitol	218164.8621	337579.5774	301500.4235	321280.7478	313267.0378	319750.0577	29012909.81	47418106.06	43880131.93	60803117.45	42570857.17	51253572.03	60884244.16	55322551.18
N-ACETYLSERINE	135885.231	145775.5336	370844.5214	285562.0095	176773.3605	461402.7529	49770711.27	57470099.72	56191209.86	80172345.83	65986776.17	73622330.18	79172881.37	72929704.88
n-heptanoic acid	6022071.885	10625731.16	9132008.266	7767018.524	8537342.841	8091862.602	21899281.57	27049124.19	27304868.73	42043742.78	31150145.63	31049928.58	28785831.43	60081177.12
N6-METHYLLYSINE	70816.38605	73137.8761	72380.03445	73731.57401	72757.30168	75835.78428	11531931.15	17977470.03	18101496.86	16658615.98	15739404.89	18146349.1	17225964.3	16967874.88
Niacin	1916079.107	1198444.816	850717.0474	438071.9932	897301.9734	680933.8893	49881415.55	50062617.51	61444185.1	58394882.01	40615194.89	54167395.67	74365570.27	48461079.6
N~2~-Acetyl-L-ornithine	190711.3697	247848.7814	239785.8909	219812.8979	231381.4818	231319.8074	41345080.48	74794141.24	80640198.91	82853506.81	66794542.25	87765579.4	75157529.37	54854141.82
Oleic acid	33612467.43	1346422.656	3766409.33	1235616.085	3589321.112	3891241.05	87529171.01	116886498.8	135738128.3	220575171.1	199577714.9	140385824.9	125465240.2	108196089.2
Ornithine degenerate (RT = 14.706)	74172.04333	101898.6275	85937.88846	85334.6779	82747.43124	83748.9207	111741401.7	137168904.9	128573182.3	123085179.7	110786758.2	112888644	127874640.4	88993055.62
Ornithine degenerate (RT = 9.874)	94007.34405	114293.2628	122349.1592	126094.9438	135337.4728	117130.4676	22444970.23	32402614.48	30272908.98	30519114.16	31240559.51	25087754.85	26364120.91	24859214.39
OROTATE	385512.8553	2388181.043	707390.462	430235.7197	296228.9993	563031.3246	48474631.14	48379228.34	54521065.01	52292705.95	47231596.21	50062615.13	48234821.3	46563260.75
Oxalosuccinic acid	9856383.315	10876380.57	21603254.69	7422559.94	25530824.44	3281693.277	31680379.06	78468346.21	59513038.7	1096764.312	85247902.57	71350751.37	69253991.81	185133606.2
OXOPROLINE/PYROGLUTAMATE	16550884.34	13249022.7	15780946.22	16027209.97	12935161.42	12755179.8	110153159.1	132134959.2	130712900.9	219802481.4	180580390.4	137475317.7	146360463.7	242804357.3
palmitate	20527475.48	23354784.58	25430698.32	17838530.24	26456198.42	21066900.51	347426240.5	577176702.1	610671907	872792557.3	795997121.3	636153868.5	594567629.8	689538548.8
Palmitoleic acid	8158681.6	308175.9883	3323306.131	756989.247	3024974.511	3701633.678	40723046.24	63969518.96	71827225.78	127706329.5	120108230.5	72597368.94	62844100.37	66376081.75
PANTOTHENATE	1886096.085	2814036.323	2022349.321	1683873.122	1178001.236	1478613.414	3202542811	4455759928	5263098235	6191978126	5191818440	4870908541	4684292696	6363658809
Paraldehyde	279024.326	609825.3843	210497.473	1919459.64	306489.7604	393102.0148	41126996.84	44564815.82	57072277.67	78179451.46	75739782.33	68744292.61	58003645.32	51919304.4
phenylalanine	1931600.272	1948628.126	1410288.043	5530960.075	1249455.748	1838896.566	958606268.8	1239881054	1225410303	1203486556	1128119789	1331430682	1239296486	1128810446
proline	4316350.822	4327807.058	931777.8339	3924372.435	1140719.192	2180719.806	318310497.4	453364584.9	399739539.1	355957048.1	407818675.9	493664080.9	456793599	300926674.3
pseudouridine	1168634.904	1584626.929	1151303.785	1004042.974	921038.336	1368706.414	76580902.47	96006120.24	107060841.6	129478613.7	94192563.54	98782612.7	89747932.92	93901957.12
Pyridoxal	879080.5697	1779602.55	670882.6539	1748131.889	306784.0826	482863.5926	37272334.21	40701161.25	50497147.68	9228306.53	48045444.62	51465705.74	38748719.99	44656636.18
Pyroglutamic Acid	23388853.51	14114888.14	18059661.82	18282002.92	15840609.34	15620053.11	45402177.2	150198593.5	195422895.6	301062322.1	228036347.8	216009059.9	211889245.6	228450290.4
quinolinic_acid	77807.83073	97952.26987	104337.1357	150307.7342	136461.018	102865.461	81652386.97	81115354.1	100996764.6	92029137.64	64345316.28	89337082.66	126741659.3	78966176.63
Retinyl acetate	141298.2218	316429.1808	105017.1041	814095.9973	182107.4503	188204.2907	274505087.4	461153641.1	441662486.3	237680942	819765265.1	523162686.9	421235301.1	445807042.9
serine	1362874.234	487821.8523	401124.2885	541620.4726	381481.2702	631558.9115	58080805.16	85592535.44	72675078.76	67125406.24	63755374.28	50355345.81	55632531.29	51245603.72
Stearic acid	4653576.611	7651254.848	7631809.356	3879855.531	9154109.129	7808780.806	86244975.88	126624283.7	147238097	198819121.7	128350527	162531512.5	164302353.1	144035393.8
succinate	24326512.43	23794792.91	25419323.88	19578142.7	23353605.36	26690156.2	205110303.4	250297995	247195623.7	570727224.8	358601429.7	275366475.6	266478339	305713522.2
Sulfuric acid	2253546.38	2714267.2	2905441.458	3028866.409	2733194.945	3395387.548	292220733.9	517286058.7	543210767.7	541717519.3	727453867.3	586581106.2	542365986.8	777375353.9
taurine	637825.9862	461016.4404	912898.3305	719408.6822	1078800.3	582875.8765	818477590.6	1537560381	1330653343	1121623695	883751445.1	927377962.3	1198111573	1107550882
tetroquinone	2412340.021	7488842.299	6233336.994	6411347.545	7486486.888	6689792.845	11416158.5	21888638.48	20396153.79	4595961.52	17298665.93	23327345.9	26950305.32	61564594.91
threonine	2552585.856	572006.2283	760047.0819	635737.8853	731420.9454	563932.486	130392643.1	158476200.7	129361178.7	158256179.7	239242408	139272677.3	126862460.9	79539996.29
Thymine	13462034.62	18427161.5	4605956.374	31036213.14	5653708.671	11646620.47	89439428.48	79945808.29	80573345.17	174215649	137714583.5	88786291.21	110932263	116820051.6
tp	125481.3447	290980.2523	96571.06643	748622.0395	167461.3944	162686.882	3787234.021	7607761.3	6225377.56	73350535.65	13684098.8	4825517.759	5693170.74	10505179.05
Tricine	164522.8484	252270.7442	204465.2336	259680.2072	206143.5247	197140.2219	38907179.63	58767216.9	48894644.93	70904503.32	47854796.46	60640029.69	66406036.73	59159087.98
tryptophan	273779.6074	371852.1463	335220.8515	381229.4084	342492.662	335976.8237	240041558.1	271804302.8	310771639.6	265870171.1	205346998.3	218336485.2	246402472.8	273744622.8
tyrosine	206658.3741	225200.5912	231157.7642	143896.3723	272887.7806	226859.4278	278652012.7	332557043.1	347686002.5	258411462.3	275396908.9	315930425.1	316604128.4	251964918.3
Undecylic acid	1102004.744	595889.999	1508484.477	839393.3654	1268273.95	1441131.492	13598036.67	11900499.45	12265374.06	18848403.28	14909576.51	16156387.92	11874937.72	18477596.88
uracil	5902383.905	6716002.326	4754016.655	18644794.75	4750347.045	6160896.688	274639370.1	202007129.7	204268470.8	625123979.7	415307382.4	163440585.4	152478433.1	239111773.7
Uracil degenerate	10724527.75	11235539.93	2684292.84	19802543.14	546504.4129	6422277.56	433468855.5	277058245.9	247369468.6	1292818531	852716475	267866022	294955397	259813558.3
Uracil degenerate (2)	3555510.961	3108304.213	1973201.901	3548446.229	1385680.279	4277106.2	33636173.63	41520483.27	37573029.42	35055287.47	35835954.82	35544774.36	38953372.14	36488193.25
uric acid	1681525.593	2447292.895	2406930.924	2163972.123	2116627.197	2147184.431	46884899.41	65131935.24	62247263.2	175162581	150631800.9	107206646	98881437.48	108951823.8
Valeric acid	11755641.59	11508270.49	8952172.418	26934642.06	10284491.66	9012189.764	170955019	258848294.4	350103561.8	258164435.2	290915784.3	361101462.6	386131249	253959833.2
valine	7804841.084	5288526.861	4925417.013	4734403.359	4975562.94	5841463.02	512849330.8	679101168.6	641213689.8	619043465.3	544692264.2	689443144.1	743806282.6	583674338.8
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Tags
C12 H13 N O12
C10 H12 O10
C5 H4 O5
C14 H22 O11 P2
C14 H11 N2 O5 P
C8 H10 O3 S
C12 H16 O13
C14 H17 N2 O5 P	E
C11 H19 Br N2 S
C14 H13 N2 O5 P
C13 H15 N2 O5 P
C14 H17 N O12
C10 H14 O8
C13 H16 O14
C5 H4 O4
C13 H25 N O3	E
C5 H16 N9 O4 P3
C5 H9 Cl O7
C19 H16 Cl O4 P
C6 H11 O11 P
C13 H9 N2 O6 P
C7 H22 N5 O3 P S2
C4 H9 Br O5
C4 H8 O11
C10 H6 N4 O6
C9 H14 O6 S
C8 H8 N6 O4
C5 H3 N O5
C10 H10 O7
C17 H30 O P2
C8 H17 N5 O4 P2
C20 H5 N O3 P2 S
C4 H13 N6 P
C6 H10 O11 S
C12 H11 N5 O7
C12 H23 N4 O2 P3 S
C16 H13 N2 O8 P
C11 H24 N9 O8 P
C7 H10 N2 O2
C15 H18 N3 P3
C16 H7 N3 O3
C8 H19 N O8 P2
C14 H16 N3 P S2
C11 H15 N O9
C10 H21 N3 O8	E
C12 H11 N5 O5
C13 H22 N4 S
C10 H10 O10
C14 H16 O14
C2 H3 Cl N6 O3
C11 H22 N2 O9	E
C14 H16 N3 O2 P S
C11 H12 O5 S2
C6 H9 N O7
C6 H18 N5 O4 P S2
C15 H14 N4 O11
C9 H O5 P S3
C18 H21 N8 O3 P3
C8 H17 O9 P
C7 H17 N O7 P2	E
C15 H14 O6 S
C5 H16 N9 O6 P3
C5 H9 Br O7
C5 H17 N5 O12
C9 H9 N10 O4 P3 S2
C10 H14 N2 S2
C5 H5 N O6
C5 H16 N9 O8 P3
C17 H28 Br N O2 P2
C H4 O7
C10 H23 O9 P
C8 H13 N5 O4 P2
C7 H18 N8 O4 S
C5 H16 N9 O6 P3 (2)
C5 H17 N7 O4 P2
C10 H10 O10 (2)
C18 H14 S	E
C3 H5 Cl N8 O
C13 H19 N O9 S
C9 H14 N2 O6
C13 H7 N5 O7
C6 H13 N5 O2 P2
C14 H26 N6 O9 P2
C9 H22 Cl N2 O8 P
C13 H3 N5
C7 H8 N10 O7 S2
C6 H6 N2 O5
C9 H17 Cl N5 O2 P
C22 H46 N6 O8	E
C18 H6 Cl N2 O2 P3
C5 H12 N9 O3 P
C16 H11 N2 O7 P
C14 H33 N6 P S
C8 H22 Br N7 O8
C10 H12 O10 (2)
C4 H7 N2 P S
C6 H16 N6 P2 S
C21 H45 N5 O6 P2
C13 H15 N O12 S
C5 H2 N4 O8 P2 S4
C9 H22 Cl N5 O5 P2
C13 H17 N O10
C12 H10 O11
C3 H4 N10 O5 S2
C6 H17 N7 O7 P2
C4 H10 Cl N3 O2
C12 H18 O4 P2 S
C4 H10 N8 O
C18 H23 N O16
C55 H77 N5 O4
C13 H8 N4 O8
C13 H15 N5 O2 S2
C9 H20 Cl N5 O6 P2
C11 H13 N O10
C7 H15 N O7 P2
C20 H16 Br N4 P
C5 H17 N5 O11
C5 H17 N10 O7 P3	E
C14 H13 N6 O9 P S2
C6 H20 N9 O4 P3
C8 H8 N3 O P
C11 H10 O10
C30 H16 N O5 P
C7 H14 N5 O9 P
C10 H28 N6 O10
C5 H18 Br N7 O5
C12 H15 N O13
C14 H12 N4 O2 S2
C8 H14 N9 O6 P
C19 H28 N2 O S
C9 H12 O2 S2
C6 H21 Br N8 O5
C29 H66 N10 O3 P2 S	E
C8 H27 N10 O3 P
C12 H17 N O10
C16 H23 N7 O7 P2 S
C4 H15 N10 O P3 S
C6 H10 N6 O P2 S
C17 H21 N O14
C20 H21 N O17
C19 H12 N2
"(1E)-4-Oxo-1-butene-1,2,4-tricarboxylic acid"
"(all-Z)-20-hydroxy-5,8,11,14-Eicosatetraenoic acid"
"1,2-Cyclohexanediol"
"1,4-Dihydro-4-imino-1-Î_-D-ribofuranosyl-3-pyridinecarboxylic acid"
1-(sn-glycero-3-phospho)-1D-myo-inositol	F
1-nonanoic acid
"1-Oxo-1,2,4-butanetricarboxylic acid"
"2,3,6-Pyridinetriol"
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)"	F
"2,5-Furandicarboxylic acid"
"2,5-Furandicarboxylic acid (2)"
"2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid"
2-(Methylthio)ethanol
2-Furoic acid	F
2-hydroxybutyric_acid	A;B;D
2-Keto-glutaramic acid
2-Keto-glutaramic acid (2)
2-Oxo-4-pentenoic acid
2-Oxobutyric acid
2-Oxobutyric acid (2)
3-DEHYDROSHIKIMATE	A
3-HYDROXYMETHYLGLUTARATE	A
3-Hydroxyvaleric acid	D
3-methyl-2-oxopentanoic_acid/mevalolactone	A;F
3-METHYL-L-HISTIDINE	A;F
3-phenyllactic acid
4-O-(4-Deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranuronic acid
4-phenolsulfonic acid	F
"5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid"
Aceturic acid
afegostat	F
alanine	A;B;C;D;F
Alpha-Ketoglutarate	A
Alpha-Linolenic acid
AMP	A;F
Arabic acid
Arabic acid (2)
Arachidonic acid	F
arginine	A;B;C;F
ascorbate	A;B
ascorbic acid 2-sulfate	F
Aspartame	F
Benzoic acid
betaine	A;F
Chelidonic acid
Cinnamic acid
cis-aconiatate degenerate	B;C
cis-aconitate	A;B
citrate	A;F
citrulline	A;F
coformycin	F
Cortisol
creatine	A;B;D;F
Cysteine-glutathione disulfide	F
cystine	A;F
cystine-13C6-15N2	A
cytidine	A;F
Decanoic acid	C
"dehydro-D-arabinono-1,4-lactone"	C
Dihydrothymine
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667)	F
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658)	F
Erythrose	F
Ethopabate	F
Ethyl acetate
Fucose	C;D;F
fumarate	A
GALACTARATE/SACCHARATE	A
gamma-Glu-gln	F
GLUCONATE	A;B;C;D;F
GLUCONATE (tail)	A;B
glutamate	A
glutamine	A;B;C;F
Gly-l-pro
Glycerol 3-Phosphate	A;B;D
GSSG	A;F
histidine	A;B;C;D;F
Homo-L-arginine	F
Hydrogen bromide
hydroxyacetone phosphate	F
hydroxyproline/5-aminolevulinic acid	A;D
Hydroxypyruvic acid
hypoxanthine	A;B;D;F
Imidazole-4-acetate	F
INDOXYL SULFATE	A
inosine	A;F
Isethionic acid	F
isocitrate	A
Itaconic acid
Juniperic acid	F
L-2-succinylamino-6-oxoheptanedioic acid
lactic acid	B;C;D;F
Lactic Acid (tail)	D
Lactic Acid (tail) (2)	D
Lactic Acid degenerate	D
lauric acid
leucine/isoleucine	A;B;C;D;F
Linoleic acid	D;F
Lipoamide
LU3453000	E
lysine	A;F
malate	A;B;D
MALEATE	B
Maleic acid
Maleic acid (2)	D
Methionine sulfoxide	A;F
METHYL GALACTOSIDE	A;B;C;F
MFCD12546417	F
MW_157.08528@RT_14.670	F
MW_167.02491@RT_4.922	F
MW_168.05122@RT_9.206	F
MW_181.99782@RT_8.593	F
MW_196.09328@RT_14.706	F
MW_202.02961@RT_2.007	F
MW_203.97981@RT_8.612	F
MW_216.03964@RT_8.684	E;F
MW_217.91624@RT_12.235	C;F
MW_225.94721@RT_8.532	F
MW_231.11079@RT_6.874	F
MW_234.08527@RT_10.478	F
MW_246.08459@RT_4.999	F
MW_248.10026@RT_9.781	F
MW_249.03070@RT_13.154	F
MW_260.13721@RT_6.892	F
MW_283.21457@RT_1.909	F
MW_296.00026@RT_12.402	F
MW_297.04530@RT_10.230	F
MW_303.05874@RT_13.814	F
MW_303.15422@RT_11.640	F
MW_303.97320@RT_12.217	F
MW_305.98890@RT_12.146	F
MW_311.96380@RT_12.332	F
MW_319.02183@RT_10.792	F
MW_321.06957@RT_13.811	F
MW_344.19851@RT_1.985	E;F
MW_372.98140@RT_12.400	F
MW_375.25189@RT_1.761	F
MW_392.03922@RT_12.324	F
MW_398.20613@RT_2.153	F
MW_406.02362@RT_12.452	F
MW_407.03808@RT_12.300	F
MW_408.03426@RT_12.293	F
MW_412.13438@RT_6.720	F
MW_425.04841@RT_11.930	F
MW_466.10637@RT_4.823	F
MW_555.31773@RT_1.956	F
MW_557.33318@RT_1.931	F
MW_581.33297@RT_1.892	F
MW_747.52194@RT_1.684	F
MW_819.56496@RT_1.710	F
MW_843.56688@RT_1.705	F
MW_886.56034@RT_1.647	F
MW_946.36560@RT_1.650	F
MW_97.97685@RT_8.603	C;F
myo-inositol	A;B;F
myristic acid
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"
N-Acetyl-D-quinovosamine
N-Acetyl-L-aspartic acid
N-Acetylgalactosamine 6-sulfate
N-Acetylglucosaminitol
N-ACETYLSERINE	A
n-heptanoic acid
N6-METHYLLYSINE	F
Niacin
N~2~-Acetyl-L-ornithine	F
Oleic acid	D;F
Ornithine degenerate (RT = 14.706)	F
Ornithine degenerate (RT = 9.874)	F
OROTATE	B
Oxalosuccinic acid
OXOPROLINE/PYROGLUTAMATE	F
palmitate	A
Palmitoleic acid	D;F
PANTOTHENATE	A;F
Paraldehyde	F
phenylalanine	A;F
proline	A;F
pseudouridine	A;F
Pyridoxal	A;F
Pyroglutamic Acid	F
quinolinic_acid	A
Retinyl acetate	F
serine	A;F
Stearic acid	F
succinate	A;B;D
Sulfuric acid	F
taurine	A;B;F
tetroquinone
threonine	A;B;C;F
Thymine	F
tp
Tricine
tryptophan	A;F
tyrosine	A;F
Undecylic acid
uracil	A;C;F
Uracil degenerate	C;D;F
Uracil degenerate (2)
uric acid	A;E
Valeric acid
valine	A;B;C;D;F
METABOLITES_END
#END