#METABOLOMICS WORKBENCH Ghizal_20220316_203423 DATATRACK_ID:3128 STUDY_ID:ST002106 ANALYSIS_ID:AN003444 PROJECT_ID:PR001335
VERSION             	1
CREATED_ON             	March 18, 2022, 8:01 am
#PROJECT
PR:PROJECT_TITLE                 	Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
PR:PROJECT_TITLE                 	as a drug target in the hemoglobin digestion pathway
PR:PROJECT_SUMMARY               	Plasmodium falciparum, the causative agent of malaria, continues to remain a
PR:PROJECT_SUMMARY               	global health threat since these parasites are now resistant to all anti-malaria
PR:PROJECT_SUMMARY               	drugs used throughout the world. Accordingly, drugs with novel modes of action
PR:PROJECT_SUMMARY               	are desperately required to combat malaria. P. falciparum parasites infect human
PR:PROJECT_SUMMARY               	red blood cells where they digest the hosts main protein constituent,
PR:PROJECT_SUMMARY               	hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
PR:PROJECT_SUMMARY               	that have been implicated in the last step of this digestive pathway. Here we
PR:PROJECT_SUMMARY               	utilize both reverse genetics and a compound specifically designed to inhibit
PR:PROJECT_SUMMARY               	the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
PR:PROJECT_SUMMARY               	survival as it provides parasites with free amino acids for growth, many of
PR:PROJECT_SUMMARY               	which are highly likely to originate from hemoglobin. We further show that our
PR:PROJECT_SUMMARY               	inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
PR:PROJECT_SUMMARY               	nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
PR:PROJECT_SUMMARY               	proteases that have overlapping redundant functions, we validate PfA-M17 as a
PR:PROJECT_SUMMARY               	potential novel drug target.
PR:INSTITUTE                     	Monash University
PR:LAST_NAME                     	Siddiqui
PR:FIRST_NAME                    	Ghizal
PR:ADDRESS                       	381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
PR:EMAIL                         	ghizal.siddiqui@monash.edu
PR:PHONE                         	99039282
#STUDY
ST:STUDY_TITLE                   	Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
ST:STUDY_TITLE                   	as a drug target in the hemoglobin digestion pathway (Part 1)
ST:STUDY_SUMMARY                 	Plasmodium falciparum, the causative agent of malaria, continues to remain a
ST:STUDY_SUMMARY                 	global health threat since these parasites are now resistant to all anti-malaria
ST:STUDY_SUMMARY                 	drugs used throughout the world. Accordingly, drugs with novel modes of action
ST:STUDY_SUMMARY                 	are desperately required to combat malaria. P. falciparum parasites infect human
ST:STUDY_SUMMARY                 	red blood cells where they digest the hosts main protein constituent,
ST:STUDY_SUMMARY                 	hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
ST:STUDY_SUMMARY                 	that have been implicated in the last step of this digestive pathway. Here we
ST:STUDY_SUMMARY                 	utilize both reverse genetics and a compound specifically designed to inhibit
ST:STUDY_SUMMARY                 	the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
ST:STUDY_SUMMARY                 	survival as it provides parasites with free amino acids for growth, many of
ST:STUDY_SUMMARY                 	which are highly likely to originate from hemoglobin. We further show that our
ST:STUDY_SUMMARY                 	inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
ST:STUDY_SUMMARY                 	nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
ST:STUDY_SUMMARY                 	proteases that have overlapping redundant functions, we validate PfA-M17 as a
ST:STUDY_SUMMARY                 	potential novel drug target.
ST:INSTITUTE                     	Monash University
ST:LAST_NAME                     	Siddiqui
ST:FIRST_NAME                    	Ghizal
ST:ADDRESS                       	381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
ST:EMAIL                         	ghizal.siddiqui@monash.edu
ST:PHONE                         	99039282
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Plasmodium falciparum
SU:TAXONOMY_ID                   	5833
#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           	-	P_2E7_1	cell_type:iRBC | treatment:PfAM17-HAglmS-1	RAW_FILE_NAME=P_2E7_1
SUBJECT_SAMPLE_FACTORS           	-	P_2E7_2	cell_type:iRBC | treatment:PfAM17-HAglmS-2	RAW_FILE_NAME=P_2E7_2
SUBJECT_SAMPLE_FACTORS           	-	P_2E7_3	cell_type:iRBC | treatment:PfAM17-HAglmS-3	RAW_FILE_NAME=P_2E7_3
SUBJECT_SAMPLE_FACTORS           	-	P_2E7_gluc_1	cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -1	RAW_FILE_NAME=P_2E7_gluc_1
SUBJECT_SAMPLE_FACTORS           	-	P_2E7_gluc_2	cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -2	RAW_FILE_NAME=P_2E7_gluc_2
SUBJECT_SAMPLE_FACTORS           	-	P_2E7_gluc_3	cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -3	RAW_FILE_NAME=P_2E7_gluc_3
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_1	cell_type:iRBC | treatment:DMSO -1	RAW_FILE_NAME=P_3D7_1
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_2	cell_type:iRBC | treatment:DMSO -2	RAW_FILE_NAME=P_3D7_2
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_3	cell_type:iRBC | treatment:DMSO -3	RAW_FILE_NAME=P_3D7_3
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_gluc_1	cell_type:iRBC | treatment:3D7 + Glucosamine -1	RAW_FILE_NAME=P_3D7_gluc_1
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_gluc_2	cell_type:iRBC | treatment:3D7 + Glucosamine -2	RAW_FILE_NAME=P_3D7_gluc_2
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_gluc_3	cell_type:iRBC | treatment:3D7 + Glucosamine -3	RAW_FILE_NAME=P_3D7_gluc_3
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_MIPS2571_1	cell_type:iRBC | treatment:3D7 + Compound 3-1	RAW_FILE_NAME=P_3D7_MIPS2571_1
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_MIPS2571_2	cell_type:iRBC | treatment:3D7 + Compound 3-2	RAW_FILE_NAME=P_3D7_MIPS2571_2
SUBJECT_SAMPLE_FACTORS           	-	P_3D7_MIPS2571_3	cell_type:iRBC | treatment:3D7 + Compound 3-3	RAW_FILE_NAME=P_3D7_MIPS2571_3
#COLLECTION
CO:COLLECTION_SUMMARY            	Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
CO:COLLECTION_SUMMARY            	for 4 h and any remaining schizonts were lysed by sorbitol synchronization.
CO:COLLECTION_SUMMARY            	Parasite cultures were then treated for ~ 36 h with 2.5 mM GlcN or for 1 h with
CO:COLLECTION_SUMMARY            	3 at 10x the EC50 (Pf3D7 only) or left untreated. Parasites were harvested at
CO:COLLECTION_SUMMARY            	developmentally similar timepoints by centrifugation at 900 g for 5 min and then
CO:COLLECTION_SUMMARY            	resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
CO:COLLECTION_SUMMARY            	samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
CO:COLLECTION_SUMMARY            	preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
CO:COLLECTION_SUMMARY            	column and 3x107 parasites were used for downstream analysis. All samples were
CO:COLLECTION_SUMMARY            	centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
CO:COLLECTION_SUMMARY            	washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
CO:COLLECTION_SUMMARY            	min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
CO:COLLECTION_SUMMARY            	methanol) and quickly resuspended. The samples were then incubated on a vortex
CO:COLLECTION_SUMMARY            	mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
CO:COLLECTION_SUMMARY            	100 µL of supernatant was collected and stored at -80°C until analysis. For
CO:COLLECTION_SUMMARY            	each sample, another 10 µL was collected and pooled, to serve as a quality
CO:COLLECTION_SUMMARY            	control (QC) sample.
CO:SAMPLE_TYPE                   	Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY             	Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
TR:TREATMENT_SUMMARY             	for 4 h and any remaining schizonts were lysed by sorbitol synchronization.
TR:TREATMENT_SUMMARY             	Parasite cultures were then treated for ~ 36 h with 2.5 mM GlcN or for 1 h with
TR:TREATMENT_SUMMARY             	3 at 10x the EC50 (Pf3D7 only) or left untreated. Parasites were harvested at
TR:TREATMENT_SUMMARY             	developmentally similar timepoints by centrifugation at 900 g for 5 min and then
TR:TREATMENT_SUMMARY             	resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
TR:TREATMENT_SUMMARY             	samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
TR:TREATMENT_SUMMARY             	preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
TR:TREATMENT_SUMMARY             	column and 3x107 parasites were used for downstream analysis. All samples were
TR:TREATMENT_SUMMARY             	centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
TR:TREATMENT_SUMMARY             	washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
TR:TREATMENT_SUMMARY             	min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
TR:TREATMENT_SUMMARY             	methanol) and quickly resuspended. The samples were then incubated on a vortex
TR:TREATMENT_SUMMARY             	mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
TR:TREATMENT_SUMMARY             	100 µL of supernatant was collected and stored at -80°C until analysis. For
TR:TREATMENT_SUMMARY             	each sample, another 10 µL was collected and pooled, to serve as a quality
TR:TREATMENT_SUMMARY             	control (QC) sample.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Heparin synchronized Pf3D7 and PfM17-HAglmS parasites were allowed to invade RBC
SP:SAMPLEPREP_SUMMARY            	for 4 h and any remaining schizonts were lysed by sorbitol synchronization.
SP:SAMPLEPREP_SUMMARY            	Parasite cultures were then treated for ~ 36 h with 2.5 mM GlcN or for 1 h with
SP:SAMPLEPREP_SUMMARY            	3 at 10x the EC50 (Pf3D7 only) or left untreated. Parasites were harvested at
SP:SAMPLEPREP_SUMMARY            	developmentally similar timepoints by centrifugation at 900 g for 5 min and then
SP:SAMPLEPREP_SUMMARY            	resuspended in 10 mL of chilled PBS. Parasite metabolism was quenched by cooling
SP:SAMPLEPREP_SUMMARY            	samples to between 3-5°C in an ethanol-dry ice bath. The rest of the
SP:SAMPLEPREP_SUMMARY            	preparation was performed at 4°C. Parasites were magnet purified on a VarioMACS
SP:SAMPLEPREP_SUMMARY            	column and 3x107 parasites were used for downstream analysis. All samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged at 650 g for 3 min, the supernatant was removed, and the pellet
SP:SAMPLEPREP_SUMMARY            	washed in 500 µL of ice-cold PBS. Samples were again centrifuged at 650 g for 3
SP:SAMPLEPREP_SUMMARY            	min and pellets were resuspended in 150 µL of ice-cold extraction buffer (100%
SP:SAMPLEPREP_SUMMARY            	methanol) and quickly resuspended. The samples were then incubated on a vortex
SP:SAMPLEPREP_SUMMARY            	mixer for 1 h at 4°C before being centrifuged at 17,000 g for 10 min; from this
SP:SAMPLEPREP_SUMMARY            	100 µL of supernatant was collected and stored at -80°C until analysis. For
SP:SAMPLEPREP_SUMMARY            	each sample, another 10 µL was collected and pooled, to serve as a quality
SP:SAMPLEPREP_SUMMARY            	control (QC) sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	ZIC-pHILIC column equipped with a guard (5 μm, 4.6 × 150 mm,
CH:COLUMN_NAME                   	SeQuant®, Merck)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolite detection was performed using a high-resolution Q Exactive MS
MS:MS_COMMENTS                   	(ThermoFisher) in both positive and negative ionisation modes. The PBQC sample
MS:MS_COMMENTS                   	was run periodically throughout each LC-MS batch to monitor signal
MS:MS_COMMENTS                   	reproducibility and support downstream metabolite identification. Extraction
MS:MS_COMMENTS                   	solvent blank samples were also analysed to identify possible contaminating
MS:MS_COMMENTS                   	chemical species. To aid in metabolite identification, approximately 250
MS:MS_COMMENTS                   	authentic metabolite standards were analysed prior to each LC-MS batch and their
MS:MS_COMMENTS                   	peaks and retention time manually checked using the ToxID software
MS:MS_COMMENTS                   	(ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek
MS:MS_COMMENTS                   	et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for
MS:MS_COMMENTS                   	conversion of raw files to mzXML files and split polarity, XCMS to extract raw
MS:MS_COMMENTS                   	peak intensities and mzMatch to align samples, filter noise, fill missing peaks
MS:MS_COMMENTS                   	and annotate related peaks. Manual assessment of spiked internal standards,
MS:MS_COMMENTS                   	total ion chromatograms and median peak heights ensured signal reproducibility
MS:MS_COMMENTS                   	and allowed exclusion of outlier samples. LC MS peak heights representing
MS:MS_COMMENTS                   	metabolite abundances were normalised by median peak height. High confidence
MS:MS_COMMENTS                   	metabolite identification (MSI level 1) was made by matching accurate mass and
MS:MS_COMMENTS                   	retention time to authentic metabolite standards. Putative identifications (MSI
MS:MS_COMMENTS                   	level 2) for metabolites lacking standards were based on exact mass and
MS:MS_COMMENTS                   	predicted retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative intensity
MS_METABOLITE_DATA_START
Samples	P_2E7_1	P_2E7_2	P_2E7_3	P_2E7_gluc_1	P_2E7_gluc_2	P_2E7_gluc_3	P_3D7_1	P_3D7_2	P_3D7_3	P_3D7_gluc_1	P_3D7_gluc_2	P_3D7_gluc_3	P_3D7_MIPS2571_1	P_3D7_MIPS2571_2	P_3D7_MIPS2571_3
Factors	cell_type:iRBC | treatment:PfAM17-HAglmS-1	cell_type:iRBC | treatment:PfAM17-HAglmS-2	cell_type:iRBC | treatment:PfAM17-HAglmS-3	cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -1	cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -2	cell_type:iRBC | treatment:PfAM17-HAglmS +Glucosamine -3	cell_type:iRBC | treatment:DMSO -1	cell_type:iRBC | treatment:DMSO -2	cell_type:iRBC | treatment:DMSO -3	cell_type:iRBC | treatment:3D7 + Glucosamine -1	cell_type:iRBC | treatment:3D7 + Glucosamine -2	cell_type:iRBC | treatment:3D7 + Glucosamine -3	cell_type:iRBC | treatment:3D7 + Compound 3-1	cell_type:iRBC | treatment:3D7 + Compound 3-2	cell_type:iRBC | treatment:3D7 + Compound 3-3
quinonoid dihydro-(6H)-biopterin	13069.28711	19019.20898	21782.10938	134660.9688	189974.25	138534.4531	8417.209961	22195.48242	15018.2627	8397.154297	5422.778809	7737.675293	60612.11719	68996.63281	95417.58594
Aspartyl-Histidine	53702.28516	74087.45313	54887.31641	143786.875	173337.6719	146638.8125	81737.96875	70111.25781	66328.8125	34158.36719	34268.50781	43980.84766	191486.5469	192890.75	190061.0938
2'-Deoxyguanosine 5'-monophosphate	7895051	11866083	8547705	3645123.5	4317312	2441345.75	9958699	10660217	6394772.5	5328968	5697604	4742978	10318763	10181803	9355305
Asparaginyl-Histidine	124658.5313	208843.625	134683.375	266681.0938	334983.0625	221565.1406	137120.625	126436.3281	130257.4844	71252.57031	78905.86719	73035.91406	437113.7813	399556.9063	456798.8438
Glutamylproline	3200587.5	4323888	3194809.75	46385212	56278280	41684848	1233888.375	1086981.625	880719.25	531447.1875	626821.5	629198.4375	15034576	16594651	15076053
Glycerol 1-propanoate diacetate	123825.6406	154690.0156	118915.1172	248789.8594	286761.3438	231918.625	33786.07031	35668.875	31480.91992	20895.2168	31426.94141	30398.07031	100530.125	105821.8594	103964.3906
Ala/Gly/Pro	144029.9531	245531.7656	167193.0313	980845.3125	1272398.75	838514.8125	137011.375	146542.125	138201.9375	77716.32031	101156.3594	93223.24219	688643.3125	637948.625	726041.375
Cys/Gly/Pro	62708.58594	30569.92383	47005.25	41569.53516	43986.875	57717.69531	30123.42578	34853.63672	33268.86719	105905.2891	41852.15234	38595.55078	36043.625	43446.61328	52555.98047
Pramipexole	46255.32031	41524.58984	28911.63672	83462.17188	107323.8125	76596.21094	0	0	0	0	0	0	96909.14063	80446.60156	102305.1406
N-(3-oxohexanoyl)-L-homoserine	12831.00098	32978.87891	17045.26758	157639.5313	181622.125	117288.9297	17422.99414	10291.66211	8644.414063	0	0	4995.23291	74517.74219	70834.64844	70652.88281
Dethiobiotin	593318.125	815065.125	734236.1875	841084.0625	1048938.625	770472	473534.625	564865.1875	396174.7813	247851.9375	325194.8125	335698.8438	1820658.625	1731565.5	1666108.875
9-mercaptodethiobiotin	62932.00781	78485.10938	65144.00781	65106.70703	73778.10156	53142.51172	47929.88672	36089.90234	38464.58594	37599.5625	46656.83594	39473.67188	33707.42969	141011.1094	137646.6875
Asparaginyl-Arginine	29525.00195	57084.69531	40285.34375	21513.40039	20048.36328	15749.9209	35134.40234	25358.3418	30387.33203	18999.87109	21631.72461	22026.44727	113412.8672	92060.98438	109301.6406
Threoninyl-Arginine	32169.35352	48316.53516	34808.96484	0	14805.91992	0	38966.66406	33107.76953	33612.80469	21302.41016	22633.68164	27393.30859	114703.4766	108167.0156	132563.1406
5'-Methylthioadenosine	81085.40625	241226.25	342030.0938	133612.4063	339911.1563	265466.3438	28882.61914	99169.77344	103609.9844	0	0	133358.5625	179211.4219	249375.2656	310696.7813
(citryl)-N-(3-aminopropyl)-N-hydroxyacetamide	5300112	2299881.25	104344.6406	4900246	5169969	139878.5938	6078319.5	10924502	137074.3125	5949444.5	6274729.5	566416.6875	5409454	9848737	151744.9375
Glutamylhistidine	75424.39844	93976.78125	66395.58594	310111.4375	377641.2813	302815.3438	87769.88281	59299.19922	80891.01563	33381.15234	42005.57031	40409.73047	297111.25	276650.6563	304559.125
Ala/Gly/His	39308.32813	59520.16406	41981.25	65151.21875	78981.10938	62442.57813	42166.34766	43687.19922	40492.10156	26780.41992	26861.0332	28799.35742	108712.7813	102178.9063	112367.5
Heterodendrin	189382.4688	159593.7656	154538.4063	135005.4219	157939.1875	127376.0391	132412.5625	162868.7656	141279.5156	209747.3594	145179.7813	126426.6406	136160.6719	152017.5	166923.5
Serotinose	13036.125	30133.4668	13735.46973	297851.3125	366893.0625	237684.6875	0	0	0	0	0	0	17152.74414	31964.99414	27589.10352
Lysyl-Proline	1176213.25	1768045	1409505.875	8415434	10450944	6853759	383817.2188	444949.2813	303764.9375	193517.5313	275072.25	259145.1875	3542757.5	3379718.25	3589117.25
Prolyl-Arginine	53672.73828	88774.55469	56305.70703	161533.3281	190424.1094	152229.6563	44187.96875	41285.37109	36223.61328	25860.79688	28736.26172	33613.63672	165179.75	154042.8125	171713.4063
Valyl-Arginine	50202.10547	122719.1953	81889.75	21095.70117	33122.06641	24722.81055	77560.22656	62418.25781	68876.46094	29880.36133	40864.87109	37420.31641	251682.7969	238997.2188	290785.2188
6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate	480554.9688	425051.7813	433985.9688	453607.1875	466586.625	431239.5625	433901.4688	524821.875	395247.6563	483788.0625	428715.8438	417803.1563	473641.25	487107.6875	457078.8125
Histidinyl-Histidine	73143.19531	108439.2344	84491.48438	198423.3125	263162.3438	184436.3594	91481.10938	84589.86719	94816.25	38720.83594	45159.64453	53831.46094	369900.8438	361977.5	404083.4063
Ala/Asp/Pro	104608.0859	129811.7578	128834.0781	3105682.25	3523029.5	2829746.75	64758.08594	86718.05469	39721.47656	39572.76953	63534.66797	51471.75781	384181.875	444598.9688	499362.5625
Histidinyl-Leucine	86833.38281	105201.2344	87058.72656	211997.8125	260045.6719	196169.9375	48081.75391	61459.33984	79424.63281	42128.59766	38814.49219	60238.68359	241839.0781	232032.2188	254263.2188
Ala/Asn/Pro	15536.9043	17518.47266	17156.38672	393144.9063	468629.8438	331307.1875	0	0	0	0	0	0	54262.875	63815.56641	75903.07813
Thr/Ala/Pro	111070.2578	127009.4297	104073.3203	673274.6875	790626	591824.75	34822.64063	31797.85938	27775.32617	16079.97168	28908.76172	20710.56055	270327.6875	267417.2188	271433.3438
Lysyl-Histidine	210469.5156	300290.0313	270814.125	527268.8125	665678.1875	438345	164620.125	185848.6563	138545.75	88692.66406	104750.0625	124661.2188	1088955.5	995167.5	1274974.75
Elaeokanine C	144402.8438	91205.53125	131318.2813	144444.9844	146687.6563	149259.5469	138754.3281	138900.8281	137776.9375	140421.0313	140709	124095.0938	136346.1563	133885.3281	150130.0938
(2-Methylpropionyl)-dihydrolipoamide-E	110752.6172	131146.0313	103288.6641	140586.4375	185451.7656	126010.9375	91893.63281	105974.4063	93300.47656	83690.35156	104146.3906	84012.04688	113170.3438	100283.2188	95255.75781
Tributyl phosphate	369361.5313	354039.9688	244675.0781	458095.7813	404288.0625	366714.9688	320540.9063	213108.8281	255007.2031	360567.7188	167326.7656	166616.2813	183473.9219	136562.75	208126.2344
N-Benzoyl-D-arginine	29859.58203	38295.24609	39018.17578	60329.69922	79355.16406	60582.06641	10845.1123	24365.99609	19654.82422	0	9034.507813	11469.46387	119952.9453	125754.6797	143125.1875
6,7-Dimethyl-8-(1-D-ribityl)lumazine	196011.7813	275212.5938	199031.7188	128884.0703	133406.8125	88870.53125	231601.0469	235922.3125	207005.9844	144155.0156	196235.1563	148270.5469	236070.1094	256354.2031	243834.4531
Glu/Ala/Pro	62698.25781	82958.07813	84372.96094	3189168.75	3591838	2592710.75	39689.72656	54018.61328	27951.2832	26230.25391	46013.79297	44613.5	314285.5938	404036.6563	385307
Etamiphylline	1308782.25	220700.4531	8570.219727	569047.6875	611850.4375	13828.94434	807530.875	1617439.625	13111.33594	768730	1018800.375	52843.24219	685362.5	1726979.75	7150.508789
Glu/Ala/Val	90171.95313	87975	87846.125	805061.25	941342.3125	745460.9375	35208.28906	47682.09766	24363.94141	24777.22461	43586.70703	31664.14063	256621.0781	287171.1875	337720.5
Gravolenic acid	513269.75	486662.125	422355.8438	472707.2813	497823.25	572148.5	505019.8125	482240.0938	365972.9063	519099.7813	662920.1875	477807.6563	606691.1875	536937.25	413295.8125
Succinyladenosine	55184.58594	133884.6563	152619.2031	26126.02539	32792.21094	18093.89063	40368.19922	53060.96094	73270.53906	34816.28516	52875.45703	67112.98438	67142.03906	54504.97266	77191.38281
Lenticin	150878.1563	69072.55469	91969.23438	87279.89844	88537.33594	120346.0469	40575.04297	64670.84375	55014.92188	243943.8906	77755.86719	66434.64844	66332.28125	68595.85938	105175.2031
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole	25907.28711	35099.98828	32768.98828	31393.24805	40322.28125	25447.62305	26504.24023	23837.89063	27164.38281	15439.03223	13958.08105	13890.77051	95440.32813	85292.10156	105254.2656
3',4',5'-Trimethoxycinnamyl alcohol acetate	1452243.875	828826.375	694582.6875	1266171.875	1021325.313	1326253.875	1325161.25	1200001.875	559848.75	1335461.75	1366412.125	740983.9375	1290140	1507589.125	742957.5625
Gly/Ser/Tyr	42998.00781	71968.15625	49243.00781	43258.42578	61207.09375	48647.28516	54595.03906	51862.89453	39173.03906	36885.75	39676.20313	42459.23828	55230.30859	54502.76172	52877.51563
Adenosylhomocysteine	97155.42969	110647.9141	90580	91617.48438	99128.59375	89194.88281	84201.9375	84133.55469	78818.5	80590.17188	82529.07813	71994.89844	78435.32813	73467.92969	70088.74219
2-Phenylethyl beta-D-glucopyranoside	2671986.5	530861.625	63736.57031	1205960.625	1289648.625	53246.64453	1723958.875	2758722.5	63815.82422	1588950.25	1571483.125	96333.28125	1235261.125	3171229	72066.86719
Ala/Asp/Gly/Pro	15839.40234	27087.59961	24645.75	391347.3125	390456.9688	287414.9375	13667.11328	20651.98438	6771.083984	6869.177734	14822.33105	6243.51709	83667.0625	88431.46875	103736.8984
Val/Asp/Pro	0	5848.04541	0	160583.6875	213892.7344	169222.1563	0	0	0	0	0	0	22872.32422	25411.21094	27216.0957
Ala/Ala/Ala/Pro	75151.66406	105778.5	117168.7891	813440.375	1091417.375	820745.1875	45238.21875	73362.40625	37729.94141	31001.39453	56616.11328	45191.79688	336303.3125	418293.0938	464398.4063
Citicoline	101348.9766	134248.4219	100244.3594	99012.33594	105259.6406	77669	89834.22656	115584.2813	76338.625	84439.01563	78324.86719	71666.01563	118013.4063	121975.5547	115055.6797
CMP-N-trimethyl-2-aminoethylphosphonate	114867.4453	114738.7344	90135.875	88127.23438	92169.21875	68509.38281	81969.38281	97956.02344	70184.32813	111268.8438	67174.60156	62282.74609	77922.11719	86879.10938	73768.6875
Phenylalanyl-Histidine	36896.21875	97360.625	37328.76563	547224.75	667572	528619.8125	25284.625	31481.90234	19915.30664	0	0	0	272263.1563	191062.3125	269925.5
Glu/Glu/Pro	140087.0625	189177.0313	166650.2031	3902372.5	4511792.5	3021908.75	54342.25391	74850.625	33072.82031	28333.47461	58634.02734	44049.99219	745864.3125	708658.125	909820.9375
Val/Asp/His	28535.41992	31487.00195	31495.79102	437632.4375	576543.9375	387401.1875	17466.27539	22430.38086	6796.412109	5373.354492	9379.988281	12438.16016	80079.14063	88010.19531	96074.78125
Adenosylmethionine	43144.29297	69206.35156	52128.68359	118900.0313	145377.5469	105992.8125	17315.75	31613.26758	23606.44141	36311.42578	49735.79688	33954.19922	60555.34375	64575.61328	115793.9063
Ala/Asn/Pro/Ser	10439151	9636982	4459126.5	4663959.5	9774041	10332494	10067396	6397829	7470594.5	11131679	14054305	10333449	11494958	6344427.5	7775557.5
Ala/Val/Gly/Pro	300108.875	333314.5938	340315.5313	1477715.625	1827518.875	1420020.625	149839.6875	201019.6875	99496.86719	105991.0703	160399.6719	109027.0625	579861	715570.875	754824.1875
Ala/Val/Asp/Ser	13022.22363	0	0	71890.19531	97739.71875	97516.17969	0	0	0	0	0	0	24609.3457	25776.61328	32681.15625
Prolyl-Tryptophan	415976.875	601827.5	466021.0313	5269444	6559531.5	4655367	269615.2813	330579.6563	193646.25	142913.4844	207526.4531	201292.2344	4506159	4164749.25	4648348.5
Hydroxyprolyl-Tryptophan	52592.27344	60852.03125	65675.76563	289339.8438	418979	364856.9375	24785.47852	41815.23828	23304.20703	14913.52441	20433.08594	23825.50391	383526.6563	344538.8438	388593.2813
Isothipendyl	533517.9375	85621.72656	0	291580.6875	272675.8438	0	365271.9063	494158.625	0	286810.6563	268894.3125	20946.85156	241896.5938	501556.5	0
Ala/Met/Ala/Pro	1726969.5	1755354.25	1187708.25	1761030.5	1890638	1889687	1817302.625	1791522.75	1609776	1688192.375	2284204	1633489.75	1972147.375	1054571	1465520.125
Ala/Lys/Met/Gly	761728.0625	1309456.875	698151.6875	957058.9375	1370035	1638886.5	1296115.25	1385609.625	893451.4375	1205393	2405621	1546405.875	1989158.25	1529707.625	987431.125
2-chlorohexadecanol	449030.1875	436469.625	425591.5625	458744.4375	401476.5625	390790.7188	434571.0625	428740.5625	501293.9063	399580.9375	432066.7813	489075.1875	435987.0625	460864.0313	357966.0938
Ala/Val/Asn/Pro	28367.63477	44241.61328	31280.7207	57625.82813	82316.42188	46950.65234	27432.41406	23332.90039	16900.27344	15107.0498	18324.7168	12363.85254	149541.4688	129323.0156	138383.0156
Ile/Lys/Pro	257878.6563	257107.6094	221698.9844	185488.75	264362.3125	185733.0313	195564.8438	226148.25	176661.9688	288967.7188	216106.7656	168020.4531	209382.4063	245810.7031	215272.75
Athanacalvic acid	65115.47656	46272.63672	90916.85938	119386.0625	100588.9609	112517.7188	27475.45898	68358.42969	44316.26953	42733.45703	88246.95313	84822.79688	120721.5234	79025.30469	35775.45313
Ala/Leu/Asn/Pro	78033.42188	88723.41406	55110.78906	118966	160499.7656	97916.92969	56517.51563	47989.76563	53089.69141	27286.19141	34073.74219	27424.33594	147587.4844	134548.7813	153466.9375
Asn/Leu/Pro/Ser	465897.7813	493917.9688	348378.5625	827735.9375	904767.9375	558067.125	307271.9063	257854.5938	170246.875	163111.25	213175.0625	128651.5859	1497188.25	1399200.5	1077460.5
PS(12:0)	65775.59375	86027.625	54993.3125	611447.375	677366.875	657456.125	17970.58984	18444.68555	16395.01367	10523.43359	16494.3457	7598.40625	227362.7656	273260.5938	267462.375
Sphinganine	172084.0625	291158.0938	213500.25	144019.625	186015.2969	160974.9219	194057.9375	193144.5938	147284.1563	110018.6953	113553.7578	89768.22656	205033.3438	187800.1094	190437.125
Phe/Asp/His	6367.836426	8071.304199	0	390347.4063	498172.8125	339019.6563	0	0	0	0	0	0	93937.67969	78999.24219	103811.375
Ala/Glu/Glu/His	697531.375	1085542.875	935071.4375	2770429.5	3762361	2230115	638409.875	947080.6875	429019.5625	237122.1406	407415.3125	445796.3438	2076413	1728704.125	2308476
Methyl 7-epi-12-hydroxyjasmonate glucoside	31291.24805	38109.26172	30381.72852	602730.25	736169.125	553550.875	15789.38574	23964.76953	6185.672852	11339.46973	22290.20313	16639.25391	318393.875	307165.8438	403067.0313
19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one	443456.875	558321.4375	441613.0313	602946.875	738895.375	446383	625095.4375	629162.3125	433527.9375	560379.125	475761.0938	456831.9063	489404.0938	386027.8438	705050.3125
FA oxo(19:0)	107075.4844	111442.9766	128888.3047	102274.875	131424.1563	106512.8125	83730.10156	106541.8672	88848.16406	125487.1172	94813.25	75933.48438	100352.7813	116650.3828	107567.375
Asn/Asn/Ser/Tyr	28689.65234	41438.13672	31442.56445	80161.72656	148198.125	63200.5625	21939.3418	32895.67969	15264.19434	0	23146.94727	17930.61523	68765.39063	60238.09375	80826.83594
Asn/Leu/Pro/Pro	66993.78906	68496.83594	54208.71094	138419.8281	214483.9375	151305.3125	34167.89063	45004.00391	20454.38086	29872.81641	56707.93359	34039.55469	126127.5078	113725.3828	144856.25
NAD	2242800.25	2891607.5	2015984.375	2218650.5	2957887.25	1902171	2253414.25	2297027.25	1441287.75	1939588.875	1974427.75	1528088.875	2443464.5	2287877.25	2510773.75
3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol	22817698	24310612	36438364	19766616	25391622	25729290	24094862	26381070	35722500	41286660	52075884	40916000	33667524	42757080	31848218
20-hydroxy-fusarin	91603304	93262632	82079440	87955352	88034824	97126360	93068144	88236272	77836896	92367616	112397448	83147008	102715960	94733864	84942120
Glu/Phe/Ala/Pro	19154.25781	26562.12695	15569.13184	74797.28125	109150.8984	66999.35938	6186.827148	8736.120117	6011.591309	0	7197.289551	0	73881.5625	56563.20703	80859.52344
Glu/Ile/Ile/Pro	0	0	0	100644.8516	103766.3438	78145.46875	0	0	0	0	0	0	30542.61523	34830.89844	35681.53516
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate	22532576	23405898	18012796	21971324	22100476	24025072	23461578	22066458	17288884	23005812	27787100	20602006	23895996	20938638	17042352
Arg/Phe/Cys/Pro	310802.1875	196786.0469	151520.1719	187031.125	205150.3594	220572.2813	351537.25	308033.9063	138092.4375	188750.8906	428117.375	220588.4063	298893.9063	346681.2813	155767.1719
Cys/His/Pro/Gln/Thr	0	0	0	114913.1719	128005.6016	93393.14063	0	0	0	0	0	0	19053.49023	19708.54297	31062.54102
platensimycin	117687	137903.1094	85159.19531	217087.9688	200714.8438	227967.4219	29066.72266	27341.97266	21874.73242	20782.20313	27958.75977	21325.49609	85856.60156	94902.03906	102873.9531
Diferuloylputrescine	22438.61523	44215.42188	29908.27734	281323.3438	274736.7813	208367.5156	9957.201172	0	9091.149414	0	0	0	124982.7422	98837.72656	121488.9922
9'-Carboxy-alpha-chromanol	835420.0625	1062345.625	857251	997800.0625	1083253.75	951493.8125	775706.1875	783480.5	748587.5	769906.125	858015.5	617659.6875	768338.875	710161	757175.625
PE(19:0)	145429.7813	274786.6875	185224.9219	173838.8438	211827.9063	122989.0156	118049.6484	137274.1406	127207.3984	157785.75	121400.9453	106500.3203	114496.8438	128574.1641	198829.2031
Asp/Leu/Phe/His	31898.84961	33900.53516	25042.35938	88870.64844	131006.4844	82370.35938	8334.136719	12110.01074	9275.711914	0	15841.33398	6986.285645	98749.21875	82650.71094	116206.9453
Stearoylcarnitine	271757.875	227519.2969	267190.4688	305680.2813	308449.0625	313216.0313	215281.5469	212931.5781	185986.3125	346209.0938	254380.5	211655.4844	175022.7031	219056.8125	197902.7813
Ala/Ala/Asp/Glu/Trp	3246141.5	158565.7031	0	591884.875	853770.875	0	907455.4375	3415800	0	1099365.25	1128993.5	0	990454.5	3569951.25	0
Sulforhodamine B	637089.1875	868653.75	598200.1875	318130	293746.5	174830.6094	849210.9375	797361.6875	439295.9688	484131.3125	377161.8438	272978.7813	755079.875	747788.4375	558480.125
Cys/His/Ile/Ile/Lys	461871.2813	420612.2188	357379.1563	406727.5	442738.7188	482621	483327.0313	459862.3438	368235.4375	427568.7188	622242.4375	439505.8125	552498.8125	539643.5625	420584.25
GW 4064	508643.8438	579816.4375	405352.8438	569914.8125	688480.6875	371189.7813	527456	562968.4375	288694.8438	473628.75	388483.8438	324903.7188	547815.4375	568579.625	437202.75
Fluspirilene	485679.3438	854928.375	474020.5938	1125103.25	1273279	1137706.875	400953.25	322779.9688	111594.3047	72115.73438	212501.4688	239610.1563	2257311.25	2351112.75	1977250.625
4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	184042.5	192639.1875	200832.7813	147857.7813	213056.6094	181852.7969	165709.875	197919.125	182343.9219	270806.9375	168232.5625	148740.7344	213460.5469	187212.2031	205130.0781
Didodecyl thiobispropanoate	822426.375	913291.25	766466.625	618036.875	756449.125	647938.75	667368.0625	899157.3125	555545.1875	669709.6875	1133279.125	854814.3125	1069914.5	996027.6875	672630.25
Asp/Lys/Lys/Arg/Trp	321092.25	231417.9844	198071.6094	209177.5	254094.5781	288694.9063	305291.4063	318202.6875	144107.9688	256455.8906	433829.9375	261932.5156	334379.4375	393163.7813	179862.6406
DG(18:1/16:0/0:0)	1697017.375	2060557.5	1586637.125	1791118.5	2279301.25	1922617.875	1193977.375	1530392.375	1146649	1611991.125	1695405.5	1059745.25	1422020.25	1599562.625	1393802.25
PC(29:0)	97363	96268.95313	125832.4141	82580.86719	90475.82813	84107.50781	112363.1094	80840.21094	94332.38281	103204.5938	114284.0859	77144.94531	96251.97656	94392.9375	80087.6875
PC(14:0/16:0)	441450.3438	557666.625	559403.375	327829.5313	358574.8125	327046.2813	534941.5625	491444.0313	548115.4375	413433.4375	488501.0313	386724.2813	514033.0938	568071.25	498444.5313
DG(18:1/18:0/0:0)	153170.2813	203717.5781	157868.9063	160475.0938	258318.5781	162956.5156	144829.9219	147277.8906	115500.5781	188774.125	160427.5313	136081	139885.5	157957.7344	167991.375
SM(d34:1)	1459134.625	1409767.75	1404329.5	1248541.5	1297432.125	1215087.625	1265409.125	1299853	1208171.125	1552845	1234719.25	1065317.625	1230106.375	1324970.125	1541563.375
Alanine	142089.4063	54552.21875	71531.11719	67645.0625	67975.42188	81494.33594	36494.97656	60058.875	49635.44531	189527.4063	68757.625	63340.15234	66933.9375	70615.80469	75343.89844
PC(14:0/18:1)	1343886.375	1608609.25	1516406.375	1200896	1406987.375	1068738.25	1429252.25	1440089.125	1209665.25	1253741.375	1338771.875	1051170.125	1419347	1411190.875	1433181.5
PE(20:0/15:0)	1040279.188	1315571.875	1084449	850750.3125	930235.625	815279.25	1085325.5	1055910.625	981227.625	805314.3125	980358.6875	692581.6875	1092767	999398.75	752352.875
Gly/Arg/Trp/Trp/Trp	35565256	41598684	29345762	25229906	37517912	46790308	39637092	38780640	13536957	35805072	72170232	38343372	61407112	44102752	29114794
Termitomycesphin A	3803076.5	6407065.5	6537642	6085270	6158148.5	4387677.5	5638313	5856878	5482934	5293625.5	5015846.5	4542572.5	5358482.5	5603967.5	5966069.5
PC(16:1/18:1)	1110043.375	1397609.125	1232129.125	692360	859982.75	866225.4375	729957.75	1000393.688	659093.5	1225921.75	1009700.25	814634.625	958902.8125	1269124.125	1205525.25
PE(37:1)	20899110	24524524	22687196	22058370	22313384	20521590	20682416	21267562	18782320	18833188	21836770	17167122	20555576	21610528	21243092
PE(20:0/18:1)	855653.8125	985304.125	630053.0625	888660.25	1001173.875	843103.0625	843998.6875	941301.8125	777314.9375	687543.0625	849872.5	726503.5	873340.4375	956443.75	719304.3125
PC(18:1/18:1)	5527232.5	6340643.5	5804027	5087646.5	5355938.5	4654828.5	5200491.5	5759914	4847679	5076629.5	5415816	4347237.5	5313126	5798731	5576261.5
PC(16:1/22:5)	885118.8125	867002.9375	867214.75	831914.5	883914.9375	826287.25	765715	879283.125	663612.3125	951300.5625	798491.25	682989	847334.5	834621	814711.25
PC(16:1/22:4)	2115893.25	2716988.25	2361380.5	2609030.5	2558955.5	2377729.75	1947425.125	2222170.5	2002706	1984637.375	2358508.25	1734060.25	1891586.25	2118319.25	2047039.375
SM(d42:3)	259626.6094	230983.2813	220828.5625	233211.25	259575.5156	270760.4688	227955.6563	290976.5938	208982.6094	307537.9063	326900.6875	219231.4063	218222.75	230670.0313	270378.7813
SM(d18:1/24:1)	743839.1875	913499.375	918201.5	811470.3125	823535.375	734691	838807.4375	806775.6875	731750.25	1062789.25	838763.375	729326.375	825262.625	853576.4375	1002738.5
PC(18:2/22:4)	637446.875	735302.5625	717369.5625	614789.125	727277.75	587861.875	541203.625	663696.8125	566715.8125	665280.375	657885.6875	451229.4375	563203.8125	635998.0625	635513.9375
Tromethamine	640378.9375	594533.5	591557.375	719322.8125	587673.8125	550571.6875	882664.5625	2180713.75	1216322.375	788223.5	888944.875	640206.375	658254.25	629370.5	633688.75
Creatine	3559185.5	1476170.375	2094555.75	1769560.25	1975889.75	2728242.5	898491	1585781.5	1207549	5954979.5	1914906.125	1595130.75	1515940.5	1749037.25	2264778
gamma-Aminobutyric acid	185514.4375	224846.3906	271238.5	136741.3438	160667.4688	168832	131771.7344	245192.8906	118806.2031	172387.4375	258076.875	218141.9375	50285.01953	60949.09766	58555.46484
TG(16:1/18:0/18:1)	226564.2813	254522.3438	223765.8906	229251.7813	225394.6563	245528.1875	153048.9063	159158.6563	126222.4141	191822.1875	197762.6094	123535.8594	169361.0469	165671.2813	139255.6719
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole	42526.27344	43990.42969	55707.66016	94457.67969	109943.7422	80154.78906	22186.50391	36101.76172	25254.08984	42432.13281	41395.47266	32580.01563	22247.87109	25971.3418	39035.51563
Glutamine	4615420	2095065.375	2730496.5	2830801.25	3316490.75	3728531.25	1467561.25	2190454.5	1612487.5	7326296.5	2541574.75	2056262.75	2436984.25	2486420.75	3388106.5
Valine	888636.5	440476.5625	620656.875	487873.875	583721.6875	716582.8125	259480.5625	442463.375	359175.25	1508465.5	561748.1875	411506.2188	415979.4375	456950.625	674822.6875
Methionine	124304.3594	117355.2422	94949.96875	79749.375	95381.32031	117989.1094	44927.17969	82540.64844	47626.64063	163126.0469	67924.26563	55446.28125	120712.2656	110625.6016	95712.75
Ornithine	295736.875	276194.875	272467.0938	318321.9063	376118.9375	326414.5625	202440.0313	267919.5625	207401.0313	500521.875	270310.6563	231119.8125	250944.2188	254710.4688	329791.2813
Choline	208564.3438	146624.5781	166722.6563	419771.625	462189.75	390207.7188	70066.60156	118383.4766	81885.53906	307280.1563	143975.4375	126695.5156	107584.3359	115661.2656	143616.9219
Phosphorylcholine	14223994	21481092	13646069	15795940	18953130	13743530	9846481	10561563	10030026	12915320	14703154	9478007	10288250	10491527	12054861
Hypoxanthine	349275.5625	432169.75	334042	161144.2031	283120.0938	213137.0781	121130.2969	260158.1406	101008.1094	191806.7031	151151.5	133810.25	309611.25	328540.5938	149393.5625
Adenine	239558.7656	339861.9063	225656.0625	119155.5391	154566.0313	84004.58594	288816.7188	282053.4063	170219.9531	186322.9531	165448.8281	136706.2031	301106.5625	270899.7188	233703.8125
2-Hydroxypyridine	0	0	23742.82422	0	0	0	14870.95605	0	33092.60547	14347.74023	0	8347.519531	7882.634766	19788.80859	80216.84375
Proline	960205.4375	800267.8125	645224.0625	660368.75	919499.3125	809282.4375	334792.6563	563910.75	380806.25	1287616.375	493415	379038.75	970970.25	960417.9375	728751.375
5-Aminolevulinic acid	635327.0625	297061.0313	394914.75	390716.2813	433660.5313	551631.5625	168304.4531	281941.9688	206369.3125	944295.0625	330634.3125	240792.2656	263826.7188	283830.4688	386331.4063
TG(22:4/22:5/22:5)	97163.80469	136584.2656	96523.44531	63145.17969	76710.34375	69088.53906	85747.01563	101100.5313	78540.0625	96151.72656	103492.375	73665.25781	99471.20313	106454.1875	88475.0625
N4-Acetylaminobutanal	211829.875	277669.4375	191645.75	163316.7969	207743.2188	133729.4375	229090.0938	217014.2656	194097.6719	166139.625	167225.2031	144741.9844	331769.8125	288557.6563	326278.4375
(R) 2,3-Dihydroxy-3-methylvalerate	0	10209.55176	6665.80957	9230.585938	0	22644.85938	83954.75	132234	24379.53516	11796.62695	42677.19141	26417.2207	8028.559082	16702.01953	8238.685547
Rhamnose	3568744.5	478401.9375	26018.63672	1290040.625	1649729.375	23611.66016	1618545	3424119.5	27015.05273	1725126.5	1936601.75	92877.14063	1599960.375	3540140.25	33192.39844
Citrulline	73282.05469	36607.14453	31391.74805	38844.83984	35182.71094	54656.01563	24958.62305	58849.44922	39848.41406	120697.8906	55704.19922	28981.19141	35326.86719	29130.86328	54249.96094
Leucine	195678.375	169320.7969	143752.6719	128694.3516	160208.7344	199991.4688	62813.29688	90991.1875	59426.75391	240236.9844	145539.7188	81684.10156	191496.9375	204859.7344	224256.6719
Glucosamine	9729.351563	10826.33008	8396.547852	11725.20508	10300.25293	12466.18945	94472.29688	75180.54688	14637.36426	15071.33008	34590.36719	18691.58203	12372.49414	20658.35352	8959.789063
N-Acetylputrescine	240624.9688	196018.6719	211048.8438	259821.4375	365462.75	279383.7813	139061.6094	217272.7344	129399.4766	289448	197352.4531	166035.5625	161451	157207.7031	172517.875
Lysine	1057907.375	1390148.125	1027340.938	848411.0625	1021290.813	662887.0625	1184839.625	1172850.375	1019508.375	851882.875	843110.625	730024.0625	1652576.5	1547009.125	1655445.5
Arginine	946855.125	1018368	839509.6875	1116918.875	1395898.5	1002588.313	787193.3125	877366.25	729918.5625	1065472.875	759452.75	690319.9375	1111374.5	992023.625	1469837
triethylene glycol	100035.7656	110575.7891	82750.5	81615.10938	109895.0938	99924.84375	97279.99219	104585.6328	92406.00781	63625.12109	92800.92188	85686.95313	107418.5625	88373.98438	99080.50781
Niacinamide	93563.02344	136980.5156	148375.375	114727.9688	205589.3125	104513.4375	57250.61328	168744.75	117384.6484	44279.01953	210001.2656	197969.8281	153006.5	135345.0938	150998.8125
Histidine	1387907.5	1035387.625	1032430.25	1062227.375	1101662.25	1129860.875	743451.0625	1053085.25	656895.3125	1521698.75	996612.75	780721.4375	1443315.375	1501581.625	1407666.375
Glycylproline	97664.98438	170884.25	113625.0547	101287	125605.8125	83923.85938	86300.25	96548.65625	64977.32813	57041.02734	66344.49219	59947.96484	208057.1094	199904.375	237766.5313
Proline betaine	1181268.5	521697.9688	724825.75	597117.5	666996	889516.625	311582.8438	486234.5313	398706	1815329.125	620993.375	516081.6875	456588.0625	571021.0625	764129.4375
5-Acetamidovalerate	229304.7188	103834.0938	135870.2969	126331.6641	144267.7969	173212.4844	53387.375	96260.98438	73779.67969	327792.375	118317.7422	96279.57813	89145.79688	100933.5703	139894.2969
FA hydroxy(7:0)	3877.035156	0	0	0	1300220	0	0	0	0	0	4592.38916	0	0	0	0
2-Aminoheptanoate	187482.6406	80441.11719	126983.6484	110340.3359	129650.5156	148980.1406	54923.48438	86387.67969	71605.36719	315060.8125	120245.4141	82436.10156	86810.64063	85662.59375	122206.2344
Carnitine	122567.2422	57961.08984	74612.10938	51150.97656	53975.74609	69820.55469	32906.06641	62011.75781	52429.08594	130508.75	51270.65625	51798.34375	54279.74609	65485.07422	85264.71094
Glycyl-Histidine	653607.8125	817660.5625	912864	2213567.75	2359693.75	1995116.875	516713.3125	702769.3125	398366.7813	395156.5	485888.5625	430812.3125	1205861.375	1260893	1433625.875
Alanyl-Proline	3155757	4572707	4882683.5	12390480	13559896	10993571	1397456.25	1881432.625	1174052.625	826848.4375	1246265.125	1190678.75	8737811	8693980	9929773
Prolyl-Serine	102679.2734	174012.8594	120384.25	396424.75	442801.2188	314199.4063	104783.6484	98903.59375	96875.44531	54035.60547	66674.60156	36431.98828	395999.5625	392295.6563	439421.3438
N6-Acetyl-L-lysine	69353.375	88939.25781	90031.65625	378555.5625	430590.75	367826.625	57998.48828	78177.50781	38629.97656	37332.96484	46334.82031	33586.51172	232334.6719	259716.6563	282217.1563
Mycinose	18287.1543	35267.39063	21511.94922	39596.16406	33249.82031	35327.53125	545873.6875	499070.5938	93449.54688	48543.84375	135187.4375	100309.4922	27886.35742	75344.86719	51339.13672
DL-2-Aminooctanoic acid	89796.21875	46408.10156	67936.13281	54244.25781	65700.82031	76652.42969	29443.26953	54119.55078	42269.21484	153557.3438	63016.40625	45825.5625	44841.59766	47438.58594	68199.67188
Arg-OEt	263675.9375	371556.8125	237201.9531	30068.23633	49790.91406	29620.60352	361282.4375	239935.3438	336748.2188	176107.9531	167755.2656	173416.4063	649306.25	597744.8125	589547.1875
Tetraethylene glycol	424323.625	419778.3438	199406.75	285637.7188	218389.7969	299159.8125	1206806.625	767990.4375	212996.8125	82923.21875	704437.1875	557364.9375	674328.375	799879.625	769572.75
diuron	262420.375	275805.375	301569.5938	379815.5938	468688.7188	300718.25	275468.8438	276673.3438	225786.7031	254968.5	289916	271924.9688	368292.4375	332660.5	347044.625
Temurin	75148.60938	89964.72656	115899.9688	249011.2344	413245.5	286816.6563	44872.32031	80171.20313	32310.28516	28319.42773	44924.26563	36908.42969	131873.4844	188295	174785.2344
Cytidine	49931.35938	63174.50391	48152.67969	22341.51563	27024.38281	18223.49805	46300.36719	63193.50781	35779.68359	42654.56641	44256.40625	25408.66797	58040.99609	53216.23828	42102.28516
Aspartyl-L-proline	8385616.5	10621160	8622833	18291280	22004298	17058162	2321955	2404848	1863981.25	1473298.5	1901507.875	1656689	7220835.5	7288797.5	7372084.5
beta-aspartyl-L-glutamic acid	86053.34375	100346.1953	98045.41406	361850.0313	460277.5938	346240.1563	20851.07422	29953.375	17242.14453	25602.39063	36721.41406	23525.38672	36268.24219	35551.42969	73676.17969
Carnosine	101787.2109	142829.7969	125449.375	1166808.875	1265786.75	865296.8125	142831.5156	124114	93216.66406	64814.14844	66017.64844	66199.42188	528214.3125	535688.8125	633858.5625
Histidine trimethylbetaine	137623.1719	56208.44922	111427.0547	45467.00781	47472.12891	118102.0469	28730.25781	54131.82031	64986.04688	173829.0625	69546.875	67931.92969	49157.28125	66122.17188	55972.49219
Asparaginyl-Proline	1199386.5	2041349.5	1518753.75	13268791	15519386	10400701	512772.2188	520971.875	392924.4688	260240.5781	293778.4688	259035.2969	6110218.5	5923681	6495838
gamma-Glutamyl-gamma-aminobutyraldehyde	1835159	2800113.25	2598695	4689528.5	5627664.5	4249463.5	740660.6875	887594.875	686715.4375	442668.7813	670582.875	555945.375	5202749	5002212.5	5171017.5
Ala/Asn/Gly	19869.69336	56729.37891	42588.14063	21539.32422	29224.3125	15350.18066	34312.10547	29176.1582	31191.07422	12427.39063	30166.03125	17634.26563	81201.35156	61483.91016	146069.9375
8-Amino-7-oxononanoate	85194.85938	53598.36719	70360.65625	77178.0625	72252.83594	77176.17188	35553.48047	47768.07031	41747.62891	154851.4375	64636.71875	50029.73828	45683.46094	55817.4375	70082
Acetylcarnitine	455116.875	272663.6875	356459.75	231081.9531	288538.9375	356755.5625	261679.2344	331899.8438	306351.625	770515.75	380214.6563	292316.75	297237.7188	335570.375	408814.5625
Muramic acid	90535.49219	73009.73438	61380.58594	55512.51172	65660.88281	60750.07813	62588.0625	69646.10156	49372.34766	90648.99219	64193.04297	47750.93359	65794.03906	76998.32813	75645.64844
Lysopine	59914.71094	103369.0313	83749.96875	211094.8594	173017.5625	94189.09375	50798.19922	55006.40625	39042.99219	26471.13867	37209.41016	36219.07031	249465.5938	242699.4219	289426.9688
aminononanoic acid	474172.6875	534558.4375	304502.8125	336453.8125	0	368590.125	1331797.625	4380526.5	512428.9375	4748.062988	28790108	2757316	2037306.375	714690	24537674
N6,N6,N6-Trimethyl-L-lysine	695851.25	848753.125	604983.8125	523893.1875	693084.375	480461	646252.25	751253.8125	558696.375	643250.75	707610.9375	630363.75	671778	729668.8125	690852.125
2-hydroxy-3-[-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate	118851.1016	75815.51563	69068.05469	128876.7422	125086.3125	135201.2969	48218.3125	62184.40234	52862.4375	156612.625	94289.07813	56407.75	59716.14453	78879.32813	69145.50781
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	mass	KEGGid	HMDBID	Lmid	InchiKEY
quinonoid dihydro-(6H)-biopterin	8.396258786	238.1065013	0	0	0	VOLPPYIYCGCKBU-UHFFFAOYSA-N
Aspartyl-Histidine	14.99185277	270.0965034	0	HMDB0028755	0	HSPSXROIMXIJQW-UHFFFAOYSA-N
2'-Deoxyguanosine 5'-monophosphate	13.53730688	347.0626389	C00362	HMDB01044_HMDB0001044	0	LTFMZDNNPPEQNG-KVQBGUIXSA-N
Asparaginyl-Histidine	12.73454038	269.1121772	0	HMDB0028733	0	FFMIYIMKQIMDPK-UHFFFAOYSA-N
Glutamylproline	15.06048595	244.1055871	0	HMDB0028827	0	YBTCBQBIJKGSJP-BQBZGAKWSA-N
Glycerol 1-propanoate diacetate	15.49371488	232.0950391	0	HMDB0031640	0	LVONJPHZHFUJEU-UHFFFAOYSA-N
Ala/Gly/Pro	12.61151846	243.1217198	0	0	0	MQIGTEQXYCRLGK-BQBZGAKWSA-N
Cys/Gly/Pro	9.771710526	275.0941544	0	0	0	SKSJPIBFNFPTJB-BQBZGAKWSA-N
Pramipexole	9.380457795	211.1138915	0	HMDB0014557	0	FASDKYOPVNHBLU-ZETCQYMHSA-N
N-(3-oxohexanoyl)-L-homoserine	13.38762267	231.1112235	0	0	0	IOLRRXBVOVVELV-UHFFFAOYSA-N
Dethiobiotin	8.565270086	214.1316399	C01909	HMDB0003581_HMDB03581	0	AUTOLBMXDDTRRT-JGVFFNPUSA-N
9-mercaptodethiobiotin	8.382324567	246.1037588	0	0	0	ZARFDBYKHCOTRH-UHFFFAOYSA-N
Asparaginyl-Arginine	16.2598931	288.1544301	0	HMDB0028725	0	NPDLYUOYAGBHFB-UHFFFAOYSA-N
Threoninyl-Arginine	15.37492646	275.159088	0	HMDB0029055	0	HYLXOQURIOCKIH-UHFFFAOYSA-N
5'-Methylthioadenosine	7.526450991	297.0891581	C00170	HMDB0001173_HMDB01173	0	WUUGFSXJNOTRMR-IOSLPCCCSA-N
(citryl)-N-(3-aminopropyl)-N-hydroxyacetamide	6.567639428	306.1076238	0	0	0	IEYMXLHSYZXXQF-UHFFFAOYSA-L
Glutamylhistidine	14.77773769	284.1118061	0	HMDB0028821	0	HKTRDWYCAUTRRL-YUMQZZPRSA-N
Ala/Gly/His	11.91285347	283.1278037	0	0	0	BTBUEVAGZCKULD-XPUUQOCRSA-N
Heterodendrin	12.40113161	261.1211245	C08332	0	0	CQWWASNOGSDPRL-MPVQUNCYSA-N
Serotinose	13.50165883	312.1065207	C01625	HMDB0029897	0	QYNRIDLOTGRNML-UHFFFAOYSA-N
Lysyl-Proline	15.27390972	243.1581683	0	HMDB0028959	0	AIXUQKMMBQJZCU-UHFFFAOYSA-N
Prolyl-Arginine	15.34778341	271.1642526	0	HMDB0029011	0	HMNSRTLZAJHSIK-UHFFFAOYSA-N
Valyl-Arginine	13.31457102	273.1802159	0	HMDB0029121	0	IBIDRSSEHFLGSD-UHFFFAOYSA-N
6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate	13.13722906	233.0696923	0	0	0	AFPIGEHQFVBSJA-TZFLZTJBSA-M
Histidinyl-Histidine	11.51921488	292.128321	0	HMDB0028887	0	SGCGMORCWLEJNZ-UHFFFAOYSA-N
Ala/Asp/Pro	14.7709606	301.1271801	0	0	0	YSMPVONNIWLJML-FXQIFTODSA-N
Histidinyl-Leucine	7.636418446	268.1533974	C05010	HMDB0028889	0	MMFKFJORZBJVNF-UHFFFAOYSA-N
Ala/Asn/Pro	12.50416158	300.1432704	0	0	0	XCVRVWZTXPCYJT-FXQIFTODSA-N
Thr/Ala/Pro	15.23961401	287.1481479	0	0	0	LVHHEVGYAZGXDE-KZVJFYERSA-N
Lysyl-Histidine	15.51042582	283.1642104	0	HMDB0028953	0	IGRMTQMIDNDFAA-UHFFFAOYSA-N
Elaeokanine C	27.9549565	211.1570716	C10592	0	0	JWTAWEGUCCQPAM-USWWRNFRSA-N
(2-Methylpropionyl)-dihydrolipoamide-E	12.07637715	277.1166492	C04424	HMDB0006868_HMDB06868	0	UEFURMXXHJCLJP-UHFFFAOYSA-N
Tributyl phosphate	3.931735109	266.1641446	C14439	0	0	STCOOQWBFONSKY-UHFFFAOYSA-N
N-Benzoyl-D-arginine	14.27390374	295.1642341	C03001	0	0	RSYYQCDERUOEFI-SNVBAGLBSA-N
6,7-Dimethyl-8-(1-D-ribityl)lumazine	13.12974125	326.1222932	C04332	HMDB0003826_HMDB03826	0	SXDXRJZUAJBNFL-UHFFFAOYSA-N
Glu/Ala/Pro	14.66882019	315.1427283	0	0	0	IRDASPPCLZIERZ-CIUDSAMLSA-N
Etamiphylline	5.931231582	301.15226	0	HMDB0041889	0	AWKLBIOQCIORSB-UHFFFAOYSA-N
Glu/Ala/Val	10.83108783	317.1583683	0	0	0	NCWOMXABNYEPLY-NRPADANISA-N
Gravolenic acid	4.163823727	280.0945291	0	HMDB0033884	0	DABSIZUNYJTFDJ-ARJAWSKDSA-N
Succinyladenosine	14.58142368	383.1069886	0	HMDB00912_HMDB0000912	0	VKGZCEJTCKHMRL-VWJPMABRSA-N
Lenticin	8.328044744	246.1366734	C09213	HMDB0061115	0	AOHCBEAZXHZMOR-ZDUSSCGKSA-N
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole	10.02521576	278.1264426	C05775	HMDB0011112_HMDB11112	0	HLRUKOJSWOKCPP-RYSNWHEDSA-N
3',4',5'-Trimethoxycinnamyl alcohol acetate	4.641164498	266.1152025	0	HMDB0040891	0	IMLQOKDTSYBFHF-WAYWQWQTSA-N
Gly/Ser/Tyr	8.620998182	342.1540427	0	0	0	FKYQEVBRZSFAMJ-QWRGUYRKSA-N
Adenosylhomocysteine	13.01777451	384.121423	C00021	HMDB00939_HMDB0000939	0	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
2-Phenylethyl beta-D-glucopyranoside	5.42641962	284.1257865	0	HMDB0029819	0	MLRIJUWUQTVDQE-UHFFFAOYSA-N
Ala/Asp/Gly/Pro	15.69256131	358.1488305	0	0	0	HILVXFPQSXEYDM-CIUDSAMLSA-N
Val/Asp/Pro	12.75831817	329.1585327	0	0	0	DDNIHOWRDOXXPF-QXEWZRGKSA-N
Ala/Ala/Ala/Pro	9.827468444	328.1742161	0	0	0	IZXURCUWTGEUAM-XKNYDFJKSA-N
Citicoline	15.0117482	488.1079063	C00307	HMDB01413_HMDB0001413	0	RZZPDXZPRHQOCG-OJAKKHQRSA-N
CMP-N-trimethyl-2-aminoethylphosphonate	13.84700269	472.1128386	C05674	HMDB0060072	0	RNUGPSIGKYHQNQ-OJAKKHQRSA-O
Phenylalanyl-Histidine	7.536383279	302.138176	0	HMDB0028997	0	OHUXOEXBXPZKPT-UHFFFAOYSA-N
Glu/Glu/Pro	17.18821068	373.148208	0	0	0	KUTPGXNAAOQSPD-GUBZILKMSA-N
Val/Asp/His	12.5964386	369.1645915	0	0	0	ZQGPWORGSNRQLN-NHCYSSNCSA-N
Adenosylmethionine	16.31820448	398.1370346	C00019	HMDB01185_HMDB0001185	0	MEFKEPWMEQBLKI-AIRLBKTGSA-O
Ala/Asn/Pro/Ser	4.448785093	387.17594	0	0	0	NEKQMNIAPFVAMK-XKNYDFJKSA-N
Ala/Val/Gly/Pro	9.327347444	342.1898356	0	0	0	WSMLXNLWOXQZKS-NHCYSSNCSA-N
Ala/Val/Asp/Ser	14.9568167	390.1743185	0	0	0	DDPKBJZLAXLQGZ-KBIXCLLPSA-N
Prolyl-Tryptophan	8.564815026	301.1423366	0	HMDB0029028	0	UEKYKRQIAQHOOZ-UHFFFAOYSA-N
Hydroxyprolyl-Tryptophan	9.158714	317.1371508	0	HMDB0028874	0	PMCORMXOLUUGHL-UHFFFAOYSA-N
Isothipendyl	5.228019259	285.1292042	0	HMDB0015692	0	OQJBSDFFQWMKBQ-UHFFFAOYSA-N
Ala/Met/Ala/Pro	4.324596485	388.1786613	0	0	0	CDEUDWYYHFYEST-BJDJZHNGSA-N
Ala/Lys/Met/Gly	5.625676312	405.2051111	0	0	0	DQFLNMAXKVGEAB-SRVKXCTJSA-N
2-chlorohexadecanol	28.86988393	276.2220172	0	0	LMFA05000460	BIKPLELGZLSTBN-UHFFFAOYSA-N
Ala/Val/Asn/Pro	9.517147345	399.2112324	0	0	0	QKRZRXJTKNUBMD-ZPFDUUQYSA-N
Ile/Lys/Pro	20.77471056	356.2419207	0	0	0	GLYJPWIRLBAIJH-XUXIUFHCSA-N
Athanacalvic acid	3.79827504	290.1881792	0	0	LMFA01031027_LMFA01050290_LMFA02000199_LMFA01031032	ZEUJRMMYGFFECR-XXSBLCDOSA-N
Ala/Leu/Asn/Pro	8.922809695	413.2270875	0	0	0	JUBJQIHBFFWWTL-CYDGBPFRSA-N
Asn/Leu/Pro/Ser	14.59382196	214.6111106	0	0	0	BBSHAFJMSDZBHX-CYDGBPFRSA-N
PS(12:0)	14.95754116	455.1932155	0	0	LMGP03010020	MIQYPPGTNIFAPO-CABCVRRESA-N
Sphinganine	7.540328697	301.2981133	C00836	HMDB0000269_HMDB00269	LMSP01020001_LMSP01080055	OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Phe/Asp/His	10.92525982	417.1648667	0	0	0	VUYCNYVLKACHPA-KKUMJFAQSA-N
Ala/Glu/Glu/His	15.66904549	484.1918968	0	0	0	RNHYAZHWJPLGBE-BQUFFADESA-N
Methyl 7-epi-12-hydroxyjasmonate glucoside	8.179315748	402.1896077	0	HMDB0031763	0	AJWIFVNLXHFTFD-NSCUHMNNSA-N
19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one	30.76814487	350.2428609	0	0	0	MRWIAFJLUOHGPO-IWQZZHSRSA-N
FA oxo(19:0)	3.739126999	312.2669341	0	0	LMFA01060128	PEBIXVCZWGYSTN-UHFFFAOYSA-N
Asn/Asn/Ser/Tyr	14.3670296	496.1923551	0	0	0	CWSGBGOWTVGNAW-XUXIUFHCSA-N
Asn/Leu/Pro/Pro	10.26627374	439.2427565	0	0	0	KRRVNETWOIKMLT-AJNGGQMLSA-N
NAD	13.69137279	331.5543469	C00003	HMDB00902_HMDB0000902	0	BAWFJGJZGIEFAR-NNYOXOHSSA-O
3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol	4.691872741	386.1725006	0	0	LMPK12020216	AKUNVGUOSVISDJ-VWPQPMDRSA-N
20-hydroxy-fusarin	4.078511422	403.1990414	0	0	0	ASBKGJSDHSLXIL-SQFIICBKSA-N
Glu/Phe/Ala/Pro	10.76835501	462.2114262	0	0	0	JACNWWUNKWXWOH-HJWJTTGWSA-N
Glu/Ile/Ile/Pro	15.07384013	470.2737286	0	0	0	GEWDLKGLPBVCKF-DAQSZBFJSA-N
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate	4.189814049	404.2023955	C14922	0	0	YYFCRMZCEYYPDO-LRJQJUPXSA-N
Arg/Phe/Cys/Pro	3.878935081	521.2415763	0	0	0	TWUVVPXMYHHUGH-XSLAGTTESA-N
Cys/His/Pro/Gln/Thr	17.21551676	584.2368886	0	0	0	VVUBDSUVXFJPEV-SUCKBVKUSA-N
platensimycin	15.4942166	441.1777065	0	0	0	CSOMAHTTWTVBFL-OFBLZTNGSA-M
Diferuloylputrescine	13.33320787	440.1935608	0	HMDB0033468	0	CHEMZHJQHCVLFI-MKICQXMISA-N
9'-Carboxy-alpha-chromanol	3.801500746	390.2766529	0	HMDB12866_HMDB0012866	0	CUGVBZDXUTZXJO-GCIQOJCMSA-N
PE(19:0)	4.686972187	495.3328118	0	0	LMGP02050028	GEWUBFCXNZWHKH-HSZRJFAPSA-N
Asp/Leu/Phe/His	7.984826858	530.2483729	0	0	0	CZQZDGVDIQRDSP-MUGJNUQGSA-N
Stearoylcarnitine	4.383358313	427.3657394	0	HMDB00848_HMDB0000848	LMFA07070008_LMFA07070051	FNPHNLNTJNMAEE-HSZRJFAPSA-N
Ala/Ala/Asp/Glu/Trp	6.521973782	590.2337903	0	0	0	YMCXQAMQUSRKLR-IFYRHLBMSA-N
Sulforhodamine B	13.52004994	558.1506101	0	HMDB0031987	0	IOOMXAQUNPWDLL-UHFFFAOYSA-N
Cys/His/Ile/Ile/Lys	4.296319299	612.3406556	0	0	0	YWTYZIIPFCOJRU-WMBWNXPESA-N
GW 4064	13.65464381	541.0615501	C15635	0	0	BYTNEISLBIENSA-MDZDMXLPSA-N
Fluspirilene	7.505992126	475.2436302	0	HMDB0015590	0	QOYHHIBFXOOADH-UHFFFAOYSA-N
4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	3.814870185	428.3657915	0	HMDB0062390_HMDB0012170_HMDB12170	LMST01010232	LEUVIESGHNFBEK-AEWFMJFUSA-N
Didodecyl thiobispropanoate	5.316325405	531.432448	0	HMDB0040172	0	GHKOFFNLGXMVNJ-UHFFFAOYSA-N
Asp/Lys/Lys/Arg/Trp	3.711858783	731.4070431	0	0	0	PLXDFMPDNNNPOF-GKKOWRRISA-N
DG(18:1/16:0/0:0)	3.706949145	611.5478813	0	HMDB0007185_HMDB07157	LMGL02010004	GSEVZLBSIOIEFK-NMYQGLQJSA-N
PC(29:0)	3.681262274	691.5143913	0	0	LMGP01010968	KPRFWGHYCQLGIB-PGUFJCEWSA-N
PC(14:0/16:0)	3.899007028	705.5299503	C00157	HMDB07869_HMDB0007869	LMGP01010481_LMGP01010702_LMGP01010483	RFVFQQWKPSOBED-PSXMRANNSA-N
DG(18:1/18:0/0:0)	5.768090338	639.5793349	C00165	HMDB0007216_HMDB07160	LMGL02010043	QFAYEXQEVKDUJW-DGZCRLAFSA-N
SM(d34:1)	4.103428061	702.5665657	0	0	LMSP03010042	OQCPQFVKIYWGRP-GWQJGLRPSA-N
Alanine	14.37381823	89.0476495	C00133_C00041	HMDB00161_HMDB01310_HMDB0000161_HMDB0062251_HMDB0001310	0	QNAYBMKLOCPYGJ-REOHCLBHSA-N
PC(14:0/18:1)	3.886950041	731.5451835	C00157	HMDB07872_HMDB0007873	LMGP01010490_LMGP01010492	NXASLICYTANYBI-OQHNRNOKSA-N
PE(20:0/15:0)	5.344125473	733.5612694	C00350	HMDB0009219_HMDB09219	LMGP02010178_LMGP02010171_LMGP02010825	OUNAKUJUDICZMA-KXQOOQHDSA-N
Gly/Arg/Trp/Trp/Trp	4.097907043	789.371342	0	0	0	WMNYESZXFODRBR-BBACVFHCSA-N
Termitomycesphin A	4.233310512	760.579668	0	0	LMSP01080015	OJWZQESYKTYPLG-DSZHNLTPSA-N
PC(16:1/18:1)	5.145407024	757.5604353	C00157	HMDB0008004_HMDB07973	LMGP01010594_LMGP01010687	JUVGBPLHSDPAMK-JSLHZOBYSA-N
PE(37:1)	3.861946481	759.5760931	0	0	LMGP02010552	FJJABKKCKHMFRD-QCFYSATCSA-N
PE(20:0/18:1)	3.895109652	773.5917955	C00350	HMDB09224_HMDB0009224	LMGP02010135	VDNXNFMAFDYQSI-JHWHEROUSA-N
PC(18:1/18:1)	3.838517574	785.5915488	C00157	HMDB08070_HMDB0008103	LMGP01010841_LMGP01012163	GMCZAOACLPIWHN-VZDDXLEPSA-N
PC(16:1/22:5)	3.824795639	805.5603366	C00157	HMDB0008022_HMDB07991	LMGP01012140_LMGP01010652	WCODZEYPAWOVBI-UMQSOSPQSA-N
PC(16:1/22:4)	3.825607045	807.5762253	C00157	HMDB0008021_HMDB07989	LMGP01010645_LMGP01011497	XJISBSFDFOVVHI-QIOBQPIHSA-N
SM(d42:3)	4.130005298	810.6633558	0	0	LMSP03010080	TXFLWJQVQCDUDZ-BRUGZULGSA-N
SM(d18:1/24:1)	4.226119326	812.6765975	C00550	HMDB0012107_HMDB12107	LMSP03010007	WKZHECFHXLTOLJ-QYKFWSDSSA-N
PC(18:2/22:4)	3.81823685	833.5916904	C00157	HMDB08057_HMDB0008153	LMGP01011639_LMGP01010822	PNFUIOJRSUFFPH-VYFLHTJVSA-N
Tromethamine	16.20022388	121.0738868	C07182	HMDB0240288	0	LENZDBCJOHFCAS-UHFFFAOYSA-N
Creatine	14.3739601	131.0694577	C00300	HMDB00064_HMDB0000064	0	CVSVTCORWBXHQV-UHFFFAOYSA-N
gamma-Aminobutyric acid	14.90918694	103.0632938	C00334	HMDB0000112_HMDB00112	LMFA01100039	BTCSSZJGUNDROE-UHFFFAOYSA-N
TG(16:1/18:0/18:1)	7.103553617	875.7921531	C00422	HMDB0010425_HMDB05382	LMGL03010083_LMGL03010100	QOKAQJJBGBHKQF-OYYHVPHHSA-N
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole	10.39957093	98.08436509	0	HMDB0037787	0	DIHAURBCYGTGCV-UHFFFAOYSA-N
Glutamine	14.86609705	146.0691169	C00819_C00064	HMDB00641_HMDB03423_HMDB0003423_HMDB0000641	0	ZDXPYRJPNDTMRX-VKHMYHEASA-N
Valine	10.73896944	117.0789553	C16436_C06417_C00183	HMDB00883_HMDB0000883	LMFA01100046	KZSNJWFQEVHDMF-BYPYZUCNSA-N
Methionine	11.10788071	149.0510413	C00073_C00855_C01733	HMDB0033951_HMDB0000696_HMDB00696	0	FFEARJCKVFRZRR-BYPYZUCNSA-N
Ornithine	22.19805837	132.0898525	C01602_C00515_C00077	HMDB00214_HMDB0000214_HMDB03374_HMDB0003374	LMFA01100057	AHLPHDHHMVZTML-BYPYZUCNSA-N
Choline	20.75596384	103.099666	C00114	HMDB0000097_HMDB00097	0	OEYIOHPDSNJKLS-UHFFFAOYSA-N
Phosphorylcholine	14.20277796	183.0660144	C00588	HMDB0001565_HMDB01565	0	YHHSONZFOIEMCP-UHFFFAOYSA-O
Hypoxanthine	9.934761449	136.0384795	C00262	HMDB0000157_HMDB00157	0	FDGQSTZJBFJUBT-UHFFFAOYSA-N
Adenine	13.54562458	135.0548205	C00147	HMDB0000034_HMDB00034	0	GFFGJBXGBJISGV-UHFFFAOYSA-N
2-Hydroxypyridine	7.643759378	112.0636146	C02502	HMDB0013751	0	UBQKCCHYAOITMY-UHFFFAOYSA-N
Proline	12.40605575	115.0633077	C00148_C00763	HMDB03411_HMDB0003411_HMDB00162_HMDB0000162	0	ONIBWKKTOPOVIA-BYPYZUCNSA-N
5-Aminolevulinic acid	13.96810506	131.0583438	C00430	HMDB01149_HMDB0001149	LMFA01100055	ZGXJTSGNIOSYLO-UHFFFAOYSA-N
TG(22:4/22:5/22:5)	3.545241239	1030.801908	0	HMDB0054889	LMGL03012601	DGDDTNQOOGXCSJ-PYDCBXFRSA-N
N4-Acetylaminobutanal	22.72628979	129.0789795	C05936	HMDB04226_HMDB0004226	0	DDSLGZOYEPKPSJ-UHFFFAOYSA-N
(R) 2,3-Dihydroxy-3-methylvalerate	14.15366749	165.1001006	C04104_C06007	HMDB12140_HMDB0012140	LMFA01050452_LMFA01050469	PDGXJDXVGMHUIR-UJURSFKZSA-N
Rhamnose	6.519243849	164.068495	C00507	HMDB0000849_HMDB00849	0	SHZGCJCMOBCMKK-JFNONXLTSA-N
Citrulline	15.76172597	175.0956205	C00327	HMDB00904_HMDB0000904	0	RHGKLRLOHDJJDR-BYPYZUCNSA-N
Leucine	10.49013836	131.0946229	C16439_C00123_C01570	HMDB0000687_HMDB00687_HMDB0013773_HMDB0062203	LMFA01100048	ROHFNLRQFUQHCH-YFKPBYRVSA-N
Glucosamine	13.31511956	179.079448	C00329	HMDB0001514_HMDB01514	0	MSWZFWKMSRAUBD-IVMDWMLBSA-N
N-Acetylputrescine	19.91139164	130.1105861	C02714	HMDB0060268_HMDB0002064_HMDB02064	0	KLZGKIDSEJWEDW-UHFFFAOYSA-N
Lysine	22.83615858	146.1055085	C00047_C00739	HMDB0062809_HMDB00182_HMDB0000182_HMDB0142894_HMDB03405_HMDB0003405	0	KDXKERNSBIXSRK-YFKPBYRVSA-N
Arginine	24.23542737	174.1116683	C00792_C00062	HMDB0000517_HMDB03416_HMDB00517_HMDB0062762_HMDB0003416	0	ODKSFYDXXFIFQN-BYPYZUCNSA-N
triethylene glycol	6.16848547	150.0891565	0	0	0	ZIBGPFATKBEMQZ-UHFFFAOYSA-N
Niacinamide	7.538208308	122.0478918	C00153	HMDB0001406_HMDB01406	0	DFPAKSUCGFBDDF-UHFFFAOYSA-N
Histidine	14.45167125	155.0694742	C06419_C00135	HMDB00177_HMDB0000177	0	HNDVDQJCIGZPNO-YFKPBYRVSA-N
Glycylproline	12.49555868	172.0847617	0	HMDB00721_HMDB0000721	0	KZNQNBZMBZJQJO-UHFFFAOYSA-N
Proline betaine	10.02621481	143.0946121	C10172	HMDB0004827_HMDB04827	0	CMUNUTVVOOHQPW-LURJTMIESA-N
5-Acetamidovalerate	11.67043046	159.0895756	C03087	HMDB0012175_HMDB12175	0	TZZSWAXSIGWXOS-UHFFFAOYSA-N
FA hydroxy(7:0)	21.6640718	163.1208458	0	0	LMFA01050016	RGMMREBHCYXQMA-UHFFFAOYSA-N
2-Aminoheptanoate	12.68875249	145.1102451	0	HMDB0094649	LMFA01100014_LMFA01100013_LMFA01100015	RDFMDVXONNIGBC-UHFFFAOYSA-N
Carnitine	12.60366114	161.1051025	C00318_C00487_C15025	HMDB0062496_HMDB0000062_HMDB00062_HMDB0062634	0	PHIQHXFUZVPYII-ZCFIWIBFSA-N
Glycyl-Histidine	11.75051192	212.0910921	0	HMDB0028843	0	YIWFXZNIBQBFHR-UHFFFAOYSA-N
Alanyl-Proline	11.28164298	186.1004281	0	HMDB0028695	0	WPWUFUBLGADILS-UHFFFAOYSA-N
Prolyl-Serine	13.07911741	202.0952586	0	HMDB0029026	0	AFWBWPCXSWUCLB-UHFFFAOYSA-N
N6-Acetyl-L-lysine	7.871219817	188.1160232	C02727	HMDB00206_HMDB0000206	0	DTERQYGMUDWYAZ-ZETCQYMHSA-N
Mycinose	9.250878287	209.1262468	C11913	0	0	SXWBIRCAXZNEGK-UHFFFAOYSA-N
DL-2-Aminooctanoic acid	12.68929921	159.1258632	0	HMDB00991_HMDB0000991	LMFA01100056	AKVBCGQVQXPRLD-UHFFFAOYSA-N
Arg-OEt	21.40655239	202.1429496	C01404	0	0	AKGWUHIOEVNNPC-LURJTMIESA-N
Tetraethylene glycol	6.486513044	194.1154488	0	HMDB0094708	0	UWHCKJMYHZGTIT-UHFFFAOYSA-N
diuron	16.47343973	249.043521	0	0	0	XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Temurin	9.285264132	224.0908519	0	HMDB0004328_HMDB04328	0	QGDOQULISIQFHQ-UHFFFAOYSA-N
Cytidine	11.52893682	243.0851639	C02961_C00475	HMDB0000089_HMDB00089_HMDB0015122	0	UHDGCWIWMRVCDJ-XVFCMESISA-N
Aspartyl-L-proline	15.55732631	230.0900201	0	HMDB0002335_HMDB02335_HMDB0028761	0	UKGGPJNBONZZCM-WDSKDSINSA-N
beta-aspartyl-L-glutamic acid	14.2830658	262.0800207	0	HMDB11164_HMDB0011164	0	DBMVITQDGVMXEY-UHFFFAOYSA-N
Carnosine	10.80535878	226.1065646	C00386	HMDB0000033_HMDB00033	0	CQOVPNPJLQNMDC-ZETCQYMHSA-N
Histidine trimethylbetaine	11.61412273	197.1164443	C05575	HMDB0029422	0	GPPYTCRVKHULJH-UHFFFAOYSA-N
Asparaginyl-Proline	13.45249655	229.1060798	0	HMDB0028739	0	GADKFYNESXNRLC-UHFFFAOYSA-N
gamma-Glutamyl-gamma-aminobutyraldehyde	11.40796145	216.1108807	C15700	0	0	JZNLEPLZUABCSQ-UHFFFAOYSA-N
Ala/Asn/Gly	13.53577281	260.1118778	0	0	0	CVGNCMIULZNYES-WHFBIAKZSA-N
8-Amino-7-oxononanoate	11.09083252	187.120878	C01092	0	LMFA01060168	GUAHPAJOXVYFON-UHFFFAOYSA-N
Acetylcarnitine	10.15996249	203.1157148	C02571	HMDB00201_HMDB0000201	LMFA07070060_LMFA07070049_LMFA07070050	RDHQFKQIGNGIED-MRVPVSSYSA-N
Muramic acid	14.13822016	251.1002605	C06470	HMDB03254	0	MSFSPUZXLOGKHJ-PGYHGBPZSA-N
Lysopine	8.156039455	218.1265156	C04020	HMDB0033675	0	ZZYYVZYAZCMNPG-UHFFFAOYSA-N
aminononanoic acid	7.543414445	173.1416141	0	0	LMFA01100019	JSJXIPXCQNHXJA-UHFFFAOYSA-N
N6,N6,N6-Trimethyl-L-lysine	21.49880714	188.1524826	C03793	HMDB01325_HMDB0001325	0	MXNRLFUSFKVQSK-QMMMGPOBSA-N
2-hydroxy-3-[-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate	17.16489995	218.0192757	0	0	0	WSDRCWZBOIXKPF-OWOJBTEDSA-M
METABOLITES_END
#END