#METABOLOMICS WORKBENCH Ghizal_20250907_204845 DATATRACK_ID:6392 STUDY_ID:ST004194 ANALYSIS_ID:AN006966 PROJECT_ID:PR002643
VERSION             	1
CREATED_ON             	September 16, 2025, 10:19 pm
#PROJECT
PR:PROJECT_TITLE                 	PfK13-associated artemisinin resistance slows drug activation and enhances
PR:PROJECT_TITLE                 	antioxidant defence, which can be overcome with sulforaphane
PR:PROJECT_SUMMARY               	Artemisinin resistance is increasingly prevalent in Africa, raising concerns and
PR:PROJECT_SUMMARY               	highlighting the need to better understand the cellular mechanisms behind this
PR:PROJECT_SUMMARY               	resistance. In Plasmodium falciparum, artemisinin resistance is primarily
PR:PROJECT_SUMMARY               	attributed to mutations in the PfKelch13 (PfK13) gene. In this study, we
PR:PROJECT_SUMMARY               	performed proteomics analysis on a range of artemisinin-resistant (both
PR:PROJECT_SUMMARY               	laboratory-generated and field isolates) and sensitive P. falciparum parasites
PR:PROJECT_SUMMARY               	at 3-6 (hours post invasion) hpi ring- and 22-24 hpi trophozoite-stage,
PR:PROJECT_SUMMARY               	revealing dysregulation of only PfK13 protein abundance. Reduced PfK13 levels
PR:PROJECT_SUMMARY               	were linked to impaired hemoglobin digestion, decreased free heme levels, and
PR:PROJECT_SUMMARY               	consequently, decreased artemisinin activation. Resistant parasites also
PR:PROJECT_SUMMARY               	exhibited elevated thiol levels, indicating a more reduced state. Targeting the
PR:PROJECT_SUMMARY               	parasite redox capacity with sulforaphane potentiated artemisinin activity in
PR:PROJECT_SUMMARY               	vitro and in vivo, offering a potential strategy to overcome resistance. Our
PR:PROJECT_SUMMARY               	findings provide critical insights into the molecular mechanisms of artemisinin
PR:PROJECT_SUMMARY               	resistance and suggest novel therapeutic interventions to restore drug
PR:PROJECT_SUMMARY               	sensitivity.
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                   	PfK13-associated artemisinin resistance slows drug activation and enhances
ST:STUDY_TITLE                   	antioxidant defence, which can be overcome with sulforaphane
ST:STUDY_SUMMARY                 	Goals - Identify mode of action of Sulforaphane using untargeted metabolomics.
ST:STUDY_SUMMARY                 	Results - Untargeted metabolomics of sulforaphane treated infected cells
ST:STUDY_SUMMARY                 	identified sulforaphane mode of action is via alkylation of parasite thiols
ST:STUDY_SUMMARY                 	especially glutathione. Conclusion - Sulforaphane acts on the parasite via
ST:STUDY_SUMMARY                 	alkylation of parasites's major antioxidants such as glutathione.
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           	-	DMSO_1	Treatment:DMSO | Sample source:iRBC	Lab_Sample_id=DMSO-1; RAW_FILE_NAME(sample_name)=DMSO_1
SUBJECT_SAMPLE_FACTORS           	-	DMSO_2	Treatment:DMSO | Sample source:iRBC	Lab_Sample_id=DMSO-2; RAW_FILE_NAME(sample_name)=DMSO_2
SUBJECT_SAMPLE_FACTORS           	-	DMSO_3	Treatment:DMSO | Sample source:iRBC	Lab_Sample_id=DMSO-3; RAW_FILE_NAME(sample_name)=DMSO_3
SUBJECT_SAMPLE_FACTORS           	-	DMSO_4	Treatment:DMSO | Sample source:iRBC	Lab_Sample_id=DMSO-4; RAW_FILE_NAME(sample_name)=DMSO_4
SUBJECT_SAMPLE_FACTORS           	-	DMSO_5	Treatment:DMSO | Sample source:iRBC	Lab_Sample_id=DMSO-5; RAW_FILE_NAME(sample_name)=DMSO_5
SUBJECT_SAMPLE_FACTORS           	-	DMSO_6	Treatment:DMSO | Sample source:iRBC	Lab_Sample_id=DMSO-6; RAW_FILE_NAME(sample_name)=DMSO_6
SUBJECT_SAMPLE_FACTORS           	-	SFN_1	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Lab_Sample_id=Sulforaphane-30uM-3h-1; RAW_FILE_NAME(sample_name)=SFN_1
SUBJECT_SAMPLE_FACTORS           	-	SFN_2	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Lab_Sample_id=Sulforaphane-30uM-3h-2; RAW_FILE_NAME(sample_name)=SFN_2
SUBJECT_SAMPLE_FACTORS           	-	SFN_3	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Lab_Sample_id=Sulforaphane-30uM-3h-3; RAW_FILE_NAME(sample_name)=SFN_3
SUBJECT_SAMPLE_FACTORS           	-	SFN_4	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Lab_Sample_id=Sulforaphane-30uM-3h-4; RAW_FILE_NAME(sample_name)=SFN_4
SUBJECT_SAMPLE_FACTORS           	-	SFN_5	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Lab_Sample_id=Sulforaphane-30uM-3h-5; RAW_FILE_NAME(sample_name)=SFN_5
SUBJECT_SAMPLE_FACTORS           	-	SFN_6	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Lab_Sample_id=Sulforaphane-30uM-3h-6; RAW_FILE_NAME(sample_name)=SFN_6
#COLLECTION
CO:COLLECTION_SUMMARY            	Cultured malaria infected cells (Pf3D7 wildtype parasites) were harvested using
CO:COLLECTION_SUMMARY            	magnet to achieve >80% parasitaemia. Infection was achieved using Pf3D7 parasite
CO:COLLECTION_SUMMARY            	strains and infected red blood cells were then harvested using magnet
CO:COLLECTION_SUMMARY            	enrichment, see DOI 10.1186/1475-2875-13-112.
CO:SAMPLE_TYPE                   	Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY             	>80% parasitaemia parasites were treated with 30 µM of sulforaphane (SFN) for 3
TR:TREATMENT_SUMMARY             	h or DMSO control. High infection is required for the identification of parasite
TR:TREATMENT_SUMMARY             	metabolites perturbed as a result of treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	After drug treatments metabolites of magnet harvested parasites were collected.
SP:SAMPLEPREP_SUMMARY            	Briefly parasite metabolism was quenched by cooling samples to between 3-5°C.
SP:SAMPLEPREP_SUMMARY            	All samples were centrifuged at 650 g for 3 min, the supernatant was removed,
SP:SAMPLEPREP_SUMMARY            	and the pellet washed in 500 µL of ice-cold PBS. Samples were again centrifuged
SP:SAMPLEPREP_SUMMARY            	at 650 g for 3 min and pellets were resuspended in 150 µL of ice-cold
SP:SAMPLEPREP_SUMMARY            	extraction buffer (100% methanol) and quickly resuspended. The samples were then
SP:SAMPLEPREP_SUMMARY            	incubated on a vortex mixer for 1 h at 4°C before being centrifuged at 17,000 g
SP:SAMPLEPREP_SUMMARY            	for 10 min; from this 100 µL of supernatant was collected and stored at -80°C
SP:SAMPLEPREP_SUMMARY            	until analysis. For each sample, another 10 µL was collected and pooled, to
SP:SAMPLEPREP_SUMMARY            	serve as a quality control (QC) sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Metabolite analysis was performed by liquid chromatography-mass spectrometry
CH:CHROMATOGRAPHY_SUMMARY        	LC-MS using hydrophilic interaction liquid chromatography (HILIC) and
CH:CHROMATOGRAPHY_SUMMARY        	high-resolution (Q-Exactive Orbitrap, Thermo Fisher) MS. Briefly, samples (10
CH:CHROMATOGRAPHY_SUMMARY        	μL) were injected onto a Dionex RSLC U3000 LC system (Thermo) fitted with a
CH:CHROMATOGRAPHY_SUMMARY        	ZIC-pHILIC column (5 μm particle size, 4.6 by 150 mm; Merck) and 20 mM ammonium
CH:CHROMATOGRAPHY_SUMMARY        	carbonate (A) and acetonitrile (B) were used as the mobile phases. A 30 min
CH:CHROMATOGRAPHY_SUMMARY        	gradient starting from 80% B to 50% B over 15 mins, followed by washing at 5% B
CH:CHROMATOGRAPHY_SUMMARY        	for 3 mins and re-equilibration at 80% B, was used.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (150 x 4.6mm,5um)
CH:SOLVENT_A                     	100% water; 20 mM ammonium carbonate
CH:SOLVENT_B                     	100% Acetonitrile
CH:FLOW_GRADIENT                 	A 22 min gradient starting from 80% B to 50% B over 15 mins, followed by washing
CH:FLOW_GRADIENT                 	at 5% B for 3 mins and re-equilibration at 80% B, was used.
CH:FLOW_RATE                     	0.35 ml/min
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 120
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	MS with a heated electrospray source operating in positive and negative modes
MS:MS_COMMENTS                   	(rapid switching) and a mass resolution of 35,000 from m/z 85 to 1275. Sample
MS:MS_COMMENTS                   	injections within the experiment were randomized to avoid any impact of
MS:MS_COMMENTS                   	systematic instrument drift on metabolite signals. Retention times for ∼350
MS:MS_COMMENTS                   	authentic standards were checked manually to aid metabolite identification.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	normalised ion counts
MS_METABOLITE_DATA_START
Samples	DMSO_1	DMSO_2	DMSO_3	DMSO_4	DMSO_5	DMSO_6	SFN_1	SFN_2	SFN_3	SFN_4	SFN_5	SFN_6
Factors	Treatment:DMSO | Sample source:iRBC	Treatment:DMSO | Sample source:iRBC	Treatment:DMSO | Sample source:iRBC	Treatment:DMSO | Sample source:iRBC	Treatment:DMSO | Sample source:iRBC	Treatment:DMSO | Sample source:iRBC	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC	Treatment:Sulforaphane-30uM-3h | Sample source:iRBC
(1S,3R)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol	880059.125	869510	959762.0625	537524.125	0	1050870.875	597579.5	1293375.75	1592031.5	905348.1875	902968.6875	864784.0625
1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol	523806.9688	545198.625	754313.9375	583196.625	162906.0781	777400	525843.375	801158.125	797885.3125	685350.5625	627628.1875	898602.625
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol	9830229	11126327	10433848	8614363	1610470.625	15994023	7949074	12622919	10429818	8830165	9979926	10459723
15(R)-hydroperoxy-EPE	1509973760	1822570368	2142988672	1701595136	2859804416	1870236032	1302874112	1859013504	1816077568	1690918912	1498747776	1628552320
1-Methylhypoxanthine	189779.3594	226952.6094	227881.0938	244297.5625	568357.5625	208610.4219	185723.8906	259563.0625	270299.9688	254725.4688	132907.5	137104.9844
2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid	862376.625	1381360.125	1232764.5	998937.125	758331.5625	1310082.625	375176.8125	1334872.125	966450.5	874791.125	729041.875	648741.9375
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine	1990321.125	3309630.25	3129248	2139450.5	1688125.625	1199907.875	2340248.75	3293297	2605000.25	2341735.75	898795.6875	882853.9375
2-Aminoheptanoate	11550212	21813222	15263060	12764893	6730947.5	11472517	9200740	28281656	18067236	14108164	10108585	12031807
3-(Cystein-S-yl)acetaminophen	894259.3125	851821.375	1129107.125	933141.4375	1006937.25	1485277	758825.5625	1306861.375	1834082.375	978439.9375	1110843.375	1412802.125
4-Heptyloxyphenol	5038172	1457297.5	3433386.25	3664463.75	2501259.5	6987937.5	2634604.25	1897447.625	1301387.625	2690204.75	2652663.75	3393037.25
5-Aminolevulinic acid	17438910	30012178	27780058	23392054	58609688	28143934	20720894	29565050	25385128	20622890	17445180	14254474
5-Aminopentanoic acid	119649552	123226824	79474472	68778264	35389204	61962572	107486232	146751984	91412784	77056520	59023948	69140624
5-methylthiodeoxyribose-1-phosphate	33022770	31570206	23403908	27765436	17465102	25145790	34578376	33921708	34277036	29626606	26274520	32202434
5'-methylthioformycin	7100840	5174060.5	5771406	5089280.5	3617618.25	8321688.5	7292919	5147956	7727851.5	6556471	6251383	7871125.5
6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	3493319.25	3026753.25	2892511	2594335	2502343.75	2952094.75	1731200.75	2199159.5	1754469.5	1546085.75	2137143.5	2649329
6,7-Dimethyl-8-(1-D-ribityl)lumazine	17558562	15412548	13018849	10413608	10817439	19127426	12673164	17417040	15280119	12590543	16650692	21883758
6-Acetamido-3-aminohexanoate	2115936.5	2054112.375	1752066.375	1894707.375	1699116.5	1833570.25	1012611.125	1633959.125	1419659.875	970889	1218078.75	1476540.875
8-Amino-7-oxononanoate	6080106.5	6577355.5	6137464.5	6016160.5	2788654.75	5832533.5	5095662.5	7192799.5	7154623.5	5678025.5	4836679	5548760
9-mercaptodethiobiotin	288223.4688	505888.7813	351479.875	325045.5313	452449.9063	756492.3125	168748.5625	356553.5938	165323.4844	112600.1172	396093.7188	520085.1563
Acetylcarnitine	52951560	36292856	54849288	51766116	17536608	46977308	41312204	43162812	65556540	56583592	54707196	58751748
Adenine	1487376	1828386	1746446.75	1671548	2168358.75	1964342.75	1516798.875	2222290.5	2569544	2111090	1729625.5	2287502.5
Adenosine	787055.8125	853670.5	848505.6875	841662.375	1365318.875	1424866.625	705182.125	1137254.875	769171.625	846394.125	850698.5625	1185078.125
Adenosine monophosphate	18610456	12904709	22034768	23859150	24011502	25349420	12006980	9168357	8752220	7597477.5	17691412	22164024
Adenosine triphosphate	615889.25	1976784	636416.5	716135.4375	36925552	1845073.25	628043.0625	1435036.375	1669854.25	808118.1875	362078.25	792346.5
Adenosylhomocysteine	14243420	17710768	11364247	9847202	10990669	18564212	9153314	17572390	11765742	8876205	12100862	15680125
Ala/Ala/Ala/Pro	962880.75	628774.6875	1050731	990143.125	377072.3438	1071241.625	134408.4219	254720.7188	214319.5156	175256.5781	252879.125	225070.1719
Ala/Ala/Asp/Tyr	659775.3125	912926.375	739105.375	686590.3125	368972.9063	908964.1875	320167.875	593385.9375	443767.2813	369665.5313	391007.2188	544235.9375
Ala/Ala/Ser	304540.2188	394179.5938	355161.9063	278294.4375	190755.4531	340387.8438	129808.5781	220072.7656	83681.80469	128867.2266	137750.8125	159403.8125
Ala/Asn/Pro	650328.3125	562885.875	722473.9375	666501	320344.0625	847211.4375	450525	468052.7813	471881.75	411346.25	749044.4375	680895.25
Ala/Asn/Pro/Pro	552243.6875	498707.0313	499778.8125	443335.125	234143.0938	487923.7188	152455.5469	304542.7813	288067.0625	228565.5469	260277.0938	328844.4688
Ala/Asp/Gly/Arg	1321642.5	1650917	1516975.5	1248154.125	1477011.75	2922847.75	1003966.813	1847691.375	1441768.5	1099691.375	2246079.75	2818597.25
Ala/Asp/Met/Thr/Thr	1048630.625	991691.0625	875065.1875	577840.4375	863602.9375	1049302.875	769707.5	1050274.875	1182732.375	793383.375	1116047.25	1442971.5
Ala/Asp/Pro	2172551.25	2934463.5	3319253.75	2594621.75	3731949.75	3964879.5	766867.9375	1701048.25	1168958	915836.5625	1450688.625	1330228.875
Ala/Glu/Glu/His	12786625	16048466	18295778	16977486	19903222	24367174	4068903	7610821.5	8303751.5	5543444.5	5788731	6791017.5
Ala/Glu/Ile/Pro/Thr	12418188	13211350	17939494	14421742	16935202	16034861	10778917	15921691	16175495	14363568	12202389	15372822
Ala/Gly/Pro	1184599.875	1302435.5	1065628.25	1043253.75	879418.75	1720081	584055.4375	1001482.813	554517.25	441573.4063	947429.75	1205809.5
Ala/Gly/Tyr	1415488.75	1742325.75	1485941.625	1495919.875	997140.75	1729605.625	668275.0625	1171183.375	1241268.375	999759.125	947770.625	1133136.375
Ala/His	5077618.5	6342184	4381098.5	4443792	2682977.25	4108588.25	1567278.25	3135223.25	1696045	1546085.75	1658182.25	1962342.875
Ala/Ile/Ile/Pro	784084.1875	674145.8125	967546.9375	780690.25	447445.6875	731355.125	346920.0313	586696.8125	493772.0938	325436.7813	468081.5625	586428.5625
Ala/Ile/Pro/Pro/Ser	3008132.5	4901843	4085907.5	4016313.25	3483249.5	5763337	3271538.5	4888038	6899280	4379333.5	849088.1875	4408448.5
Ala/Leu/Asn/Pro	9459501	10609057	10929622	9835188	4094460.25	9629719	5568019.5	9196968	7319766.5	6376998.5	8780989	9691923
Ala/Leu/Asn/Ser	7312005	9186212	7298041.5	6655648	5871240.5	11939366	5031127.5	9225150	8491516	6278523	9492047	12759498
Ala/Leu/Gly/Ser	793725.1875	795159.25	889660.625	660417.9375	515231.125	1191024.125	609606.125	977457.5625	803464	751178.375	1032135	1453143.875
Ala/Lys/Ala/Ala	2463013.25	2257498	3255864	2591327.25	1830437.625	3256963.5	683686	1015417.563	1164350.25	797168	1139589.375	1268800.875
Ala/Lys/Ala/Gln	785377.25	547700.8125	934361.875	890732.8125	743079.0625	820292.5625	187224.3594	228460.2188	246767.4375	217273.6719	223585.1406	291153.9688
Ala/Lys/Asp/Pro	9209569	12167193	9739427	8828869	5846117	10159492	3747810.75	7713146.5	5638366	4360058.5	5456364	6405299.5
Ala/Pro	114017096	114099680	123753664	111013792	65765128	131873696	43490000	64958928	44748564	40569128	55993608	65211888
Ala/Val/Gly/Pro	9868532	7924171	10834239	9801922	6648595.5	11490403	3424019	4951375.5	3563370	2893618	4895210.5	6735531.5
Alanine	4823748	5012218	5790804.5	5252249.5	5322106	6046867	3085738	4634754	4773466	4011491	3719666.5	3810041
Alanyl-D-alanine	706221.25	768552.9375	628307.5	422793.7188	369397.9688	573123.375	325619.25	483629.9375	399053.625	311947.5625	347150.3438	376307.9688
alpha-NADP+	995919.125	2294896.5	1077262.5	1174453.125	3961222.25	2146909.25	1002009.438	1721596.125	1677496	1206561.75	473821.4688	1308154.875
Anaferine	1990263.625	2003018	1963577.625	2066778.25	1634469.5	2186792.5	2050805.875	2097248.25	1975625.625	2204985.5	2070152.375	2092084.25
Arg/Tyr	3194955.25	3384722.5	2974788.5	2387887	2042852.25	2122997.25	568420.3125	1502980.125	822204.25	804915	687427.5625	1004073.938
Arginine	69107352	98841920	82621824	76377184	204289536	136693232	63816492	99178848	89078096	80643064	101749272	111720128
Arg-OEt	6184121	7766186	6482466	6452249.5	8560751	12367648	5469101	9094056	8412411	6598068.5	12099313	11547352
Asn/Asn/Ser/Tyr	1128416.125	2767536	3449573.75	2429757.5	805076	1804785	289993.0313	769171	927618.9375	595913	325324.0625	538501.1875
Asn/Asp/Tyr	1298372.75	1177159.75	1282165.375	1230184.125	336929.9375	1054585.875	690938.0625	1213428.5	1033901	1033424.125	849579.0625	957074.5
Asn/His	907803.3125	834590.625	943710.75	903079.9375	537135.1875	792840.0625	315555.2188	550351.5	482508.125	319869.125	413265.375	447059.875
Asn/Ile/Ile/Ser	769088.4375	783371	731493.8125	557628.125	672174.1875	1020437.25	615966.625	909914.6875	813579.25	692877.4375	771279.3125	904998.5625
Asn/Leu/Met/Ser	681192.9375	836300.5	848860.25	874071.875	758338.125	902599.4375	256287.1406	473597.6563	267581.5938	173299.625	308501.1563	386808.75
Asn/Leu/Pro/Pro	16947262	13658489	20505780	18407412	5364987	19498172	2421592.25	4728962	4773524	4614012	4418597.5	5041893
Asn/Pro	24665888	27115950	30856710	26258824	19931442	30645738	11764741	19715432	13708861	10419016	15679657	18425670
Asp/Gln/Pro	517765.125	600307.3125	563952.625	601599.125	476137.1563	882524.8125	218517.0781	370707.6563	341460.2813	269016.9375	294115.0938	394545.5625
Asp/Glu/Gln/Arg/Tyr	980014.375	946805.625	1134129.375	1037440.375	783243.625	1087812	215678.4844	387775.1875	321861.2188	208202.8281	301327.875	379815.9375
Asp/Glu/Ile/Gln/Gln	476940.5625	508592.9063	500191.875	378397.75	225857.3594	496545.5625	235311.5781	323088.875	350374.4688	299166.0625	328783.5625	498099.0625
Asp/Leu/Lys/Lys	1161687.375	1652721.625	1277951.75	1207073.5	1743200.875	1790726.125	956646.0625	2006478.125	1798635.125	1237612.25	1219806.625	1553168.375
Asp/Lys/Met/Gln/Thr	2362727.5	1955206.875	2890371	2760512.5	1131655.75	2196471	1197993.875	1797821.5	1320227.625	1387219.25	1610015	2007686.375
Asp/Phe/Gln/Pro	498556.5	536469.4375	457198.625	424217.75	279794.8125	604042.375	802710.625	1294735.625	871851.9375	757587.6875	1194957	1409630.5
Asp/Phe/Ile/Lys/Asn	8848632	6190343	7946507	5934365	8460398	6919797.5	6530775.5	5611560.5	7970644.5	6405530.5	7040119.5	7631507
Asp/Pro	140164624	172084384	145142240	129174632	91511528	182015616	60298016	117863752	93861040	68926872	58405580	104736056
Asp/Val/Pro/Ser	25722276	22819972	29477748	25878604	12263827	32650652	18788232	22045034	31036150	24907944	26900554	31950436
Asparagine	6112678	10063381	8409151	7310832	39421340	10995686	7496831	11280034	12033627	9700016	6169362	9183178
benzoyl-L-arginine	1513274.625	3973961	2692549.25	2765197	501973.5313	1403532.625	635022.125	1563132.875	1730384	886976.75	915310.9375	1089062.875
beta-aspartyl-L-leucine	1596039.5	1900006.625	1794143.125	1607390	541699.125	1028098.75	1171971.75	2366661.5	2024868.625	1570549.875	1192219.375	1482856.5
Butyrylcarnitine	1033804.875	682067.5625	1043816.313	965455.0625	641691.75	1232728.375	853973.5	864495.8125	1647543	1161511.375	1045067.563	1382750.375
C21H44N8O5S3	177760.9063	156074.8906	107239.7266	113988.0234	0	139433.6875	423976.9375	555800.1875	620934.6875	513044.5938	475630.2188	502700.5625
C36-phenolphthiotriol A	536446.0625	535722.4375	541919.625	400750	94473.59375	959743	482459.6563	607810.9375	537807.625	441638.9688	587734.3125	566628.6875
Caffeoylferuloylspermidine	361327.3438	452596.4375	487057.8125	440099.875	269135	492754.0313	186152.9063	256232.7188	139329.3906	165556.9688	229273.4375	180451.1563
Caprylic acid	1658213.5	2312677.5	1982737.5	1661846.5	1221847.875	1993817.25	1589239.125	2344194.75	1713218.125	2075534.25	1972248.25	2282906
Carnitine	36222320	20397826	30714062	24468268	18028074	30462174	27638686	28454516	36442852	30640578	25568292	33766320
CDP-Ethanolamine	1797736.125	2878158.25	1876453.625	1721914.625	1522319.5	2624285.75	1539190.5	2869971.5	2495514.75	1753603.5	995969.0625	2378315.75
Citicoline	9699462	16636032	13261593	11237307	7284032.5	13923988	8075004.5	13912229	11617438	9407305	9011951	12243358
Citrulline	3616910.5	10353243	2514553.25	2657501.75	2275870.5	2566723.75	4269567.5	9175508	6015079.5	3661138.25	805571.6875	1810642.375
CMP-2-aminoethylphosphonate	1201432.25	2260828	1089545.125	1032879.813	1009414.938	1754254.75	841804.0625	2030692.25	988873.5	831816.6875	1166137.75	1776287.375
Cohibin A	548802.75	551968.9375	495461.875	395748.2813	268801.0313	1042237.938	430576.0625	799572.0625	651825.375	463439.2813	825806.5	752568.0625
Cohibin C	17188424	16453112	16147096	13675372	1895188.5	23009282	13329804	17013492	14206245	13853217	15161536	13311167
Cordycepin	652454.625	508389.4375	690691.5	656266	553421.0625	625927.3125	616760.625	511573.0938	485500.5938	650562.0625	727571.1875	546404.5
Creatine	200362224	248677104	343945504	284410080	243467200	298669984	169457712	242625680	294111008	253201552	281478304	266832768
Creatinine	1677485.5	961809.9375	1270285.875	1383820.25	804866.75	1050319	1484325.75	1164183.375	1693606.25	1287932.5	896184.125	953055
Cys/Asp/Lys/Met/Asn	601301.3125	891074.8125	511007.5625	441237.375	261618.6094	745417.5	890128.625	1390415.375	1217798.875	865840.75	570386.75	1082809.625
Cys/Cys/Asp/Lys/Gln	7568528.5	8447946	5834417.5	5171249	6008959.5	6794255	5128616	7880958.5	5695643	4823952.5	6099473	8217895
Deoxyadenosine monophosphate	737592.5625	473355.0313	1115864.75	1072940.125	607507.5625	1038042	238455.9063	185224.7969	187750.3438	143377.2969	458065.5313	691196.75
Dieporeticenin	1273683.5	1431587.875	1120510	788187.5	358873.5938	1741189.5	1201304.625	1950121.375	1443017.5	1061605.125	1293315.5	1350716
dihydrothymidine	58261668	55534180	72789152	57257116	30865886	72261664	30968712	48177340	40027588	29255382	50273988	60048052
Dihydrozeatin-O-glucoside	14460765	12567403	18254660	15812377	5619293	14513136	5541199.5	8482031	9221634	7002635.5	7924823	10808346
DL-2-Aminooctanoic acid	10925183	12322021	10205862	7506765	4328913	8364185	8262501.5	13617662	10597673	8870688	6720898	7870963.5
Enigmol	2559394.25	2237027	2638138.75	2629420.25	266443.9063	1510263.125	1335244.375	2664283.5	2479344.5	2498133.25	1937336.75	1220196
epsilon-aminocaproamide	24772536	38021176	23787786	18323280	46365480	41108144	19690592	36163524	21416836	18572914	27739826	35001884
Ergothioneine	16534233	16283355	21500532	18623506	25718858	38240532	16400747	64756216	20767764	30795462	26179642	33782820
Febrifugine	9743604	10370667	8902568	8083905	8150977	10832902	5017400	8063593.5	5171161.5	4133718	7252521	8409808
Fenugreekine	88601160	118290688	96875960	82446688	71399848	120804608	77589936	123036744	122182152	91980168	101884312	104377632
gamma-Aminobutyric acid	51364780	68164088	73800992	53924376	16213449	40064216	6069340.5	15941754	9504851	8219970.5	5474852	5478477
gamma-Glutamylcysteine	3481532.5	3693679.25	4255429	3964085	2406662.25	4319262.5	6737213	10609512	8344543	7083327.5	7972006	9530102
gamma-Glutamylisoleucine	2637925.25	2827882.5	2970617.25	2596582.75	744579.75	1610264.875	2657515	4347882	3801195.25	3262872.75	2203746.5	2529180.75
gamma-Glutamylvaline	534921.875	577892.5	751794.6875	545466.6875	338480.1875	659374.1875	352386.1563	601887.4375	560546.6875	514425.8438	419900.625	523307.5938
Gln/Leu/Gln/Pro	88241.41406	125362.0313	0	0	0	97476.5	327714.4063	407734.875	422728.9688	510236.7813	389060.6563	636618.875
Gln/Leu/Thr/Gln	1087041.875	1371416.125	1291498.375	1061220.5	818573.5625	1287922.25	1181175.125	2557003.25	2279516.25	1826180.375	2101090.75	2755905
Gln/Ser	460748.25	684273.3125	583617.6875	557081.4375	421324.25	628949.125	231571.6406	477894.125	306843.7188	188559.8906	337282.5625	347615.5313
Glu/Ala/Pro	1714778.875	2297828.75	2674076	2280755.75	1680149.25	3453386.5	909259	1234188.5	1243219	867871.625	1248192	1398897.875
Glu/Ala/Val	3708850	2938641.75	3271949	2550365.5	1770791.375	3889927.5	898545.1875	1442230	1062671.75	1066404.375	1536417.5	1812823.5
Glu/Arg	324193.5938	515186.3125	335187.3125	252795.7344	339105.0313	742407.25	245587.875	573418.875	427518.5625	278352.8438	295845.4688	622604.125
Glu/Glu/Gln/His	326120.3125	399784	504195.25	443639	322095.0313	591024.1875	0	128591.9375	161599.8594	101711.5	71797.41406	115960.7109
Glu/Glu/Glu/Lys/Trp	485669.4375	532692.9375	620860.625	509312.375	242216.5156	552173.4375	269053.7813	353555.875	313083.625	222355.5781	501919.3438	607182.4375
Glu/Glu/Lys/Pro	2569151.25	3871507.5	2625104	2486112.5	2085300.875	3629025.75	3854268	6018373.5	4239109.5	3330362.5	3642005.75	6494248
Glu/Glu/Phe/Phe/Arg	1043131.5	1180078.25	691134.125	604607.625	185764.1719	569079.5	393244.4063	732453.875	520265.5625	441565.6563	534744.8125	693663.3125
Glu/Ile/Gln/Thr	3107291.5	3486760	3001974.25	2630456.25	2018051.125	4906256.5	2041769.875	3256549.5	3180137.5	2724051.25	3208833	3421226
Glu/Ile/Lys/Pro/Arg	897084.875	1414820.5	774416.5625	944897.875	1606629.625	1247520.625	270464.9688	718727	432275.2813	432560.6563	124978.7578	215195.5469
Glu/Met/Ser	549629.125	541399.875	822446.9375	800508.8125	335121.0313	794921.75	833631.6875	1161723.75	1459914.5	1328217.875	1016233.813	1331055.125
Glu/Thr	6550640	9353919	8027563.5	7047291.5	4646790	5615588	6119598	9868232	7814485.5	6316619	5676800	6193224.5
Glutamic acid	67649688	95127688	82514136	72812824	100821704	112662520	53487736	105547352	67499464	52040860	69454024	100114904
Glutamine	181789232	242177904	280158720	239537840	506680160	212369760	186883664	266797056	302238144	250422816	172535936	179826640
Glutathione	183593552	169362688	152610176	141507584	118135440	252390160	93962528	152341424	113725896	105147968	120504952	142013056
Gly/Pro	1109084.25	1070499	1419364.625	1014129.5	950210.125	1709701	484033.1875	781763.75	634793.5625	622465.125	920866.9375	933469.875
Gly/Pro/Pro	1124661.375	1118909.5	1166355.875	915766.125	649390.125	1407813.375	284029.75	523507.0313	449351.1563	316602.9688	430690.5938	484476.5313
Glycerophosphocholine	71739688	72648856	89837168	76856296	39828460	62737524	66938696	125036408	139671824	108383640	48152832	58956368
Glycine	683210.8125	602794.125	792049.1875	777279.3125	1023807.5	658623.25	569166.1875	750385.5	837969.5625	562438.8125	441788.0625	609441.6875
Guanine	2364021.75	2488559.75	2222248.75	2422880.75	1811203.25	2573847	2045588.5	3196542.75	1337680.5	1134973.125	3043591.25	3626777.5
His/Leu	3471498.75	3811049.75	2899704	2883074.5	2307681	2791923.5	901290.6875	1856101.625	1298415.25	972227.4375	1574343.625	1656241.875
Histidine	18224090	27476680	26001468	24757330	37586348	29191574	10096991	20001500	15404148	11650077	11699162	15749225
Histidine trimethylbetaine	2249060	3973439.5	5405599	6424800	304138.5938	1036302.25	879909.0625	3095366	4025857.5	3170387.75	1934246	1949538.875
hydroxyisovaleroyl carnitine	3067135.75	4603848	3705996.75	3828847.75	1413495.375	2704983	2710702.25	5052054.5	5074278	4025946.25	2784529.75	2806048.25
Hydroxyprolyl-Tryptophan	294585.1563	445149.2813	412038.5625	356123.125	130777.3125	265812.5	164077.375	233264.8906	242865.1406	156020.9688	198087.2031	263870.375
Hypoxanthine	52882432	86769032	72408088	67631432	78830960	61189700	51128632	82778552	59268820	46869580	37113680	38674984
Ile/Ala	3170162.25	3857892	9159664	7550017	4587047.5	8854699	2336252.25	4416647	11192928	8639310	9343516	12431401
Ile/Gly/His	546160.125	586080.25	508609.4375	457572.0625	393133.0313	723653.875	456380.1563	546806.75	556684.1875	527576.8125	550933.1875	637977
Ile/Ile/Pro	675746.625	905993.1875	1139279.875	712952.375	1463295.625	1031623.5	643893.6875	788423.5	735776.1875	555840.875	628579.1875	662359.625
Ile/Lys	1186250	1052374.375	737698.8125	622278.3125	380034.6875	840396.3125	248356.6563	483074.75	514855.4375	277831.8125	313598.9688	342919.5313
Ile/Lys/Pro	18430436	29460754	25031376	23482134	13013678	22114938	14714704	31265254	33043858	24593984	18691042	24693368
Ile/Pro	6873990.5	7848147.5	7089296	6618795	2982303.75	5647909.5	6356442.5	9864867	7970040.5	5928819	5352519	6462305
Imidazoleacetic acid	2192784.25	3024140.5	1780494.25	1654442.875	839261.5625	1297702.375	246335.8906	429765.6563	279627.75	187865.3281	194032.9531	202243.9688
Isoleucine	28911496	37268224	31638680	31308274	48340132	36086516	22857754	36113828	28833816	24743308	24835902	23757222
Isonicotineamide	6342464	9117019	7841152	7209363	6698386.5	11253725	6276936.5	9963614	10882858	7780667	7913593	9918192
Lenticin	146466896	57190712	49189592	43910520	36864676	61931824	113685656	60173324	65221572	48054112	47407872	57134748
Leu/Arg	1380006.75	1671368.125	862712.4375	948682.25	538980.5625	674315.8125	113090.3359	299326	257437.2813	186256.6563	191340.8438	214613.2969
Leu/Pro	3659114.5	4931895.5	3313809.25	3186331.25	1915312.125	3164840.25	3173137.25	5438105.5	4689527.5	3180318.5	2442394.75	3252722.75
Leu/Val/Val	502456	481845.875	646418.5	477153.9688	0	332629.7188	66510.58594	137518.4688	114879.6719	101403.1953	0	110902.9297
Leucine	50307228	63480096	71916528	55344300	118032048	70670512	45880896	71717200	71851656	60305776	42413928	43343788
Lotaustralin	13543964	18065664	11875645	10832598	2922926.5	7211110.5	11951732	19857478	15005388	13045729	6271958	7458639
Lys/Met/Thr/Thr/Thr	2145604.75	2174622.25	3480140.5	2964615.5	1467252.375	3048798.75	753974.875	1100663.875	887032.625	779289.0625	1148039.25	1470716
Lys/Pro	8341156.5	11916467	12358940	9306813	8380492	12723109	3314024.5	6277474	3800272.25	3219055.25	5061038	6654052.5
Lys/Ser	358544.875	380371	335371.1875	275824.875	325593.25	530383.25	205915.2656	317606.8125	230356.8125	136551.0625	127821.1641	261249.2031
Lys/Thr	678862.875	701673.0625	711957.375	532122.9375	665805.625	952110.9375	421667.375	567066.0625	432918.7813	368718.0625	447649.2813	688148.4375
Lys/Thr/Ser/Tyr	871883.125	977635.9375	992293.375	815326.0625	1160484.75	1386068.25	903942.125	1076036.375	1308426.5	888240.125	1122170.375	1197073
Lys/Val	5892236	7733986	7206215.5	6520794	4721672.5	7009927.5	2543529.5	4549648.5	2336415.75	1838485.375	2750153.25	3265949.75
Lysine	14980519	20676938	17421084	17063890	35985208	39235328	15393161	25728384	24071926	18005688	34214216	41194772
LysoPC(16:0)	5750050.5	6951570	9992448	6295155	1372899.125	6471605	3658851.5	9877256	8706657	6749726	2816307.75	3408030.25
LysoPC(18:0)	4641016.5	10042035	6870983.5	3741144.5	765042.875	3470091.75	4464949.5	11903845	6120136	4926523.5	2468783	1771333.875
LysoPC(18:1)	1311260	1633798.375	2132258.75	1436497.375	1703604.25	2815731.25	1616825.125	1649212.375	1778597.625	1676366.375	1831582.875	1860075.625
LysoPC(P-16:0)	2318327.25	3005432	3790597.25	2946294.75	1023811.5	3440004	829899.625	3534408.75	3256527.5	3001037	2175918	2705714.75
Malonyl-Carnitin	328669.75	1481657.5	1936051.25	1865694.375	1101133	1853158.5	265306.0313	1767597.625	2466225.75	2003370.75	1571332.625	1779062.75
Mayolene-20	535800.9375	453265.25	452475.3438	352540.7813	132626.875	788659.1875	442755.1563	793152.1875	511238.7188	433927.9688	546754.875	583165.1875
Methionine	12312328	16947258	16220492	14777207	32426044	14862128	12912261	17130470	19235246	17433926	9622733	9679765
Methionine sulfoxide	4480092.5	6807727.5	2934610.25	2243906.25	24104432	9877997	3972425	7997525	3298889.5	2586752.5	6720272	6923560
Methyl 2-diazoacetamidohexonate	478851.375	740084.3125	946335.9375	1029102.063	726012.875	1000795.063	398314.2188	1269989.25	1105363.375	1049627.875	1141987.75	1137688.875
Montecristin	5031427.5	5418501	5462033	4010553	926840.25	7751620.5	4208341	7202428	6656850.5	4827868	5187099.5	5237935
N4-Acetylaminobutanal	2077450.125	2032626.5	1588365.875	1143295.375	1132763.75	2255579	2404349	1716897.625	1990673.625	1363279.5	2608417.25	1769434.125
N5-acetyl-N5-hydroxy-L-ornithine	545451.5625	510338.5	613180.5625	646075.25	471655.4375	784402.5	557524.875	649597.375	911661.1875	755441.25	705879.1875	846713.125
N5-formyl-N5-hydroxy-L-ornithine	822028.0625	750602.3125	650228.25	614677.9375	367428.1875	666415.6875	436023.75	533601.9375	426756.8438	377600.625	503268.5	519336.9063
N6,N6,N6-Trimethyl-L-lysine	49993384	50298288	47211848	41752048	51379776	67696984	39453020	70479368	60637708	44510036	66164276	69726024
N6-Acetyl-L-lysine	403357.4375	571484.4375	509631.9375	497067.9375	671703.0625	958941.875	306981.7188	482817.8125	389879.0625	360788.1563	435875	618521.4375
N6-beta-Aspartyllysine	578738	748008.8125	716317.5625	512590.9688	493123	859812	420516.625	702323.5	655840.3125	369742.375	359078.5	736642.6875
N-a-Acetylcitrulline	600614.625	569941.625	595678.625	488939.7188	284169.1875	483686.5313	210172.6719	362026.7188	291003.6563	230022.5313	345269.125	359476.2813
N-Acetyllactosamine	808680.4375	591797.75	481177.9688	466705.75	271564.7188	532576.25	614330.4375	616167.0625	573063.9375	419504.4063	473936.6563	595295.375
Ne,Ne dimethyllysine	1043098.625	1790940.5	1094297.625	853919.75	2309468.5	2682450.5	782124.875	1515683.75	1175208.75	956881.25	2162610.75	2211501.75
Nebrosteroid M	731276.875	805597.0625	1413298.625	1260075.75	389080.875	860484.0625	647822.125	928505.1875	1332860.625	1473293	920325.625	1129291.25
Nicotinamide hypoxanthine dinucleotide	3129086.75	2967802.75	2598427.5	2217551.75	1642932.25	3100731	2842346.75	3735662.5	3675017	2895405.75	2878298	3062362.75
Nicotinic acid	431946.6563	829809.125	528221.5	598309.625	1415268.125	1253688.125	519087.25	884018.8125	681240.1875	676972.5	1077025.25	1015977.125
N-Undecanoylglycine	4648868	1264804.75	2784960.5	3687788	2041034.875	6755844	2280580	1758576	994109.375	2395185.5	2274375.5	2701844.75
Oleoylcarnitine	4510441.5	3297396.75	3134377.25	2910018.5	173438.3438	2250395.75	3481000.75	4228543.5	3141342.75	3095904.25	2732490.75	3253256.75
O-Phosphoethanolamine	2463851.75	4483279	1956826.875	1611204.125	4248864.5	5259964	2418306.25	5220634	2832584.25	2282138	3044130.25	5144063.5
Ornithine	3829921.25	6339615.5	2559244.25	2513399.5	5999023.5	5706300.5	3608165.25	6391575	4509024.5	3693424.5	4717478	5710712
Otonecine	599481.25	628410.625	384045.5313	245902.1875	213087.4063	191491.2188	474496.8438	629012.5625	305976.8438	291160.0625	184621.7344	249869.7813
Oxidized glutathione	351970.1875	2026636	612709.8125	632704.6875	1949736.375	1192192.5	314921.75	459918.1875	893122.4375	316690	121668.5703	447463.6875
Palmitoylcarnitine	3889818	2505553.75	2887946.5	2802423.75	2599559	2188459.5	3942687.75	3052921.75	3171568	2684641.5	2460488	2795532.25
PC(30:0)	11294877	9362156	10937432	11596180	4629605	14517941	10542542	10957578	12943384	12804945	18909758	14444450
PC(36:1)	244929808	315689472	221135104	196943136	13525589	272927040	221925232	343555680	306420832	216549856	206038352	184788128
PC(36:2)	103902568	156147056	105766704	99874752	26562872	143574848	96790840	165110064	134277552	104846608	110261312	108046248
PC(O-16:0)	1512692	2239415.75	2820889.75	1570206.625	319190.7813	2249775.25	999020.375	2893856.25	4391552	2729186.75	1758914.5	2803995.25
PE(19:0)	2412619.75	3210597.5	4647032.5	3403706.75	2295139	1993553.25	2237301.75	3728740.25	3021316.25	3410215.5	1771326.625	1902501.75
PE(34:2)	9852857	10063936	9516908	9103450	1803345.375	11883417	9009126	10635060	12329314	11448018	10574519	8725566
PE(37:1)	597759744	771886848	603073856	571428480	172408448	799779776	560739008	834149184	737001280	603515392	669976512	624190080
PE(38:1)	23388390	40339828	25813846	22781744	5449965.5	45693988	25589236	39428848	36475992	27428266	35769616	29661008
PE(P-20:0)	757176.5625	589056.3125	860180.5	861595.5625	0	1256770	988884.5625	970930.5625	1149143.25	985629.625	745434.125	823124.3125
pentaethylene glycol	9735426	6039294.5	6423835	9079313	9154521	5076285.5	4873421	12782293	8161523.5	15433878	5960006	9183414
Phe/Ile/Lys/Lys/Lys	4799882.5	1923738.375	5148706.5	4679475	744607.3125	3310563.25	5913877.5	2801163.75	3930185	4632948.5	4106720.25	3761633.25
phenyl sulfoxide	262106.8438	458276.5938	469617.7813	407248.3125	856540.625	357598.875	381204.5938	500218.8438	408871.8125	459325.8438	260801.8125	323904.4063
Phenylalanine	19851780	24412218	22373626	19834854	36527968	23263832	13211067	24084518	21535706	15130578	15518726	16574807
Phosphodimethylethanolamine	2057088.375	2422867.25	1513439.875	1436941.25	2278003	3167370.5	1516047	3714150	2335117.75	2034018	3110507	3948001.25
Phosphorylcholine	1231079936	1399515776	1181826304	1168105856	828096640	1131059200	1452934272	1475368448	1587734016	1380717824	1329947904	1389609856
Pipecolic acid	45877128	43712700	44544272	30153418	44668696	55531412	31698430	50566492	46257388	36473268	44936128	55856932
Pirbuterol	4344417	5586663.5	4634393.5	4041096.75	2758048.75	4062068	3314602.5	6813030	6105710.5	4568338	3456310.75	4148900.25
platensimycin	10765190	14623824	10305472	8912759	2382569.25	16178812	6111093.5	10312951	9490403	7187680	2498316	9986768
Polyoxyethylene dioleate	646557.3125	649702.1875	680860	472403.6875	78367.4375	1073870.25	520993.4375	528036.6875	510248.75	452187.6563	762057.125	694973.5
Pro/His	2607058	2899906.75	2995086.5	2853483	2125827	3193749.5	729531.5	1339447.125	809192.0625	691733	921123.625	1235823.125
Pro/Ser	1139617.375	1506258.75	1157259.75	1252069.125	1356901.25	1888496.875	377557.125	980221.375	623512.9375	499255.5938	785840.625	827223.25
Proline	159598368	206541104	210282736	161777344	273136000	219710304	146126672	181406624	172918864	142856048	125142304	148973184
prolinylglycine	736573	869277.8125	638639.375	651840.0625	689399.1875	884838.625	391358.0625	620842.0625	412653.5938	328879	572090.9375	554142.1875
Propionylcarnitine	6623081	4328882.5	9615508	8686665	4981678	9588656	5879547.5	5534957	13201037	9641812	8517670	10391480
psicoselysine	463210.0625	857327.5	446213.1563	438447	1228562.375	822984.125	483124.5313	765556.125	670513.0625	546761.125	626035	642387.0625
Pyrene	1168217.5	1460320.375	1415012.5	1269180.625	1632973	930919.8125	1230044	1563330.25	2044580.875	1715478.625	1854445.875	1105524.625
Pyridoxal	792154.5	1324722.25	755973.375	644263.3125	1398092.875	803330.8125	644315.1875	1766373.625	820633.375	571612.75	526933	730282.625
Pyridoxine	15646267	23517262	25128568	18899670	64985404	24424462	15072511	23667698	19674522	18518652	14535377	14143092
Pyridoxine 5'-phosphate	659681.4375	886622.75	777214.625	817507	704976.3125	888329.25	529912.25	817321.875	1285816.375	888975.875	800507.125	930120.625
Serine	3223949.25	5288439	3818262.75	3756571	6859322.5	4986739.5	3198736.5	3798009.25	4404707	3577177.5	929317.75	2518437.75
SFN fragment	0	0	0	0	21742.93555	0	2209456.25	3560664.25	4079480	3145303.5	4144306.75	4908301.5
SFN-Asp/Gly/Thr	0	0	0	0	0	0	527976.875	505844.7813	1048996.375	774859.9375	647987.75	686519.75
SFN-Cysteine	0	0	0	0	0	0	3826994.5	4083888.75	4574755	4092477.5	5585603.5	6527181
SFN-GSH	0	0	0	0	0	0	319878432	453041760	482549376	424675616	485354336	550474880
SFN-GSH fragment	0	0	0	0	0	0	343817.5938	477194.125	599901.6875	449064.6563	449349.5938	718776.25
SFN-Leucine	0	0	0	0	0	0	295864.1875	700810.6875	683723.5625	450666.6875	501981.1563	603726.3125
Slaframine	10958612	12319225	9913833	9914507	5027856	8975643	7868383.5	14306710	12883160	9939534	8539685	9258704
SM(d32:1)	4331408.5	6673544.5	4997846.5	4839092	409553.9688	5331154.5	3627413.75	10344631	8149260	5440625.5	4052519.25	3462975.75
Stearoylcarnitine	2802954.5	3624943.75	1914932.625	1514961.25	1664148.25	1266199.25	3218691.25	4100602.75	2144369.5	1985660.25	1398107.125	1302889.25
Sulfinpyrazone sulfide	661153.8125	701317.1875	556463.25	503747.5313	717593.5625	836285.3125	538545.1875	739873.75	779105.375	530060.5	500799.8438	713719.1875
Swainsonine	207163.7031	686511.5	1573452.75	1517491	1063529.75	1682973.125	194036.7969	948848.9375	1930067.75	1492402.375	1510719.375	1795988.125
Targinine	332660.5938	390085.1875	326292	291017.9063	430011.75	629337.4375	249061.7656	457501.875	380963.4375	327784.25	507620.0938	561047.625
Temurin	1876002.5	3097426.25	4527137.5	3461163	756049.0625	1765826.75	881483.8125	1878582.25	2025805.875	1313988.25	1501444.75	1662569.25
Tetraethylene glycol	1663312.625	1434918	1674339.75	1512739.25	1516262.875	1585150.875	1535312.625	1774909.875	1260215.875	1733842.25	2050486.5	1988966.75
Theanine	1926145.375	482611.6563	334183.4063	306159.875	351990.4688	291746.6875	1658091.25	635303.4375	415400.6563	369991.9063	353800.0313	454327.1563
Thiamine monophosphate	1022697.563	986338.9375	740459.75	705152.75	645240.9375	1321793.125	666250.4375	1238144	1110294.375	874768.9375	975276.25	1019152.75
Thiamine pyrophosphate	1111076.375	1977749.625	1230175.25	1110371.125	1569613.5	1468238.375	1022840.125	1880526.875	1407926.5	1087862.625	888606.3125	1169983.875
Thr/Pro	62915824	68234472	81234760	64749860	35657744	70688520	19468022	35637984	22512580	21090094	24503008	26331674
Thr/Thr/Ala	267168.9375	306212.8125	421523.8125	470399.9375	309478.4063	523438.0313	346933.1875	285118.5313	477344.5625	421591.4688	402265.5625	481063.9063
Thr/Trp/Pro	2146650.25	1693185.25	2148608.25	1690901.75	1947166.5	2947967.25	572619.8125	1040051	861146.875	656569.8125	1066835.375	1361407.375
Threonine	5183889.5	7306038	7381752.5	7046518	12674578	7560602	3642702.75	6858957	4964271	4579750	4827249.5	3503138.75
toxoflavin	327123.6875	499317.8125	559640.5625	396187.1875	888782.5625	398384.125	352997.5	545976.1875	513397.6563	378070.75	306240.3438	316313.9688
tridecadienoic acid	14916704	1862787.125	2414249.5	5535123.5	3819897	1158103.125	2947738	1431221.125	1821209.5	2167419.25	3429003.25	2081518.375
Triethanolamine	810479.8125	1222243.875	1156195.125	1141715.625	786072.125	318587.6563	400793.375	976864	722092.9375	1728437.125	1019066.938	527013.375
triethylene glycol	952473.5625	1139696	1616020.375	1480621.375	3329181.25	979094.8125	1607946	781338.8125	1155318.125	1216683.25	1396945.625	1643356.875
Trp/Gly	374303.4375	342166.5313	273788.625	329353.7813	252553.0625	347375.625	107848.6641	172292.3281	138610.5781	88594.50781	144031.8594	156188.6094
Tryptophan	5252738	5615396	7402042.5	5907973	9086952	6373473.5	4042382.5	7440755.5	6846123.5	5534197	3896569.75	3590834
Tyrosine	14257873	18648746	19600508	15914022	31217146	19265206	12823233	21584212	20343032	17456062	11742476	12543522
Val/Pro	7533953.5	7537366.5	9834347	9531609	5492406.5	8735160	2153253.75	3828321.5	2428731	1955564.75	2526002.75	3118036.5
Valine	42023224	57996752	66287944	54221584	61542012	49556356	28762558	54245192	49676452	39005076	30608196	31656684
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	mass	KEGGid	HMDBID	Lmid	InchiKEY
Pyridoxine	6.41470442	169.0738848	C00314	HMDB00239_HMDB0000239	0	LXNHXLLTXMVWPM-UHFFFAOYSA-N
Propionylcarnitine	7.290196635	217.1314107	C03017	HMDB0000824_HMDB0062514_HMDB00824	LMFA07070099_LMFA07070005_LMFA07070105	UFAHZIUFPNSHSL-UHFFFAOYSA-N
Adenine	7.352988497	135.0544486	C00147	HMDB0000034_HMDB00034	0	GFFGJBXGBJISGV-UHFFFAOYSA-N
Phenylalanine	7.797977066	165.078986	C00079_C02265	HMDB0000159_HMDB00159	0	COLNVLDHVKWLRT-QMMMGPOBSA-N
Hypoxanthine	8.005767822	136.0384816	C00262	HMDB0000157_HMDB00157	0	FDGQSTZJBFJUBT-UHFFFAOYSA-N
Acetylcarnitine	8.236805216	203.1157607	C02571	HMDB00201_HMDB0000201	LMFA07070060_LMFA07070049_LMFA07070050	RDHQFKQIGNGIED-MRVPVSSYSA-N
Isoleucine	8.272895813	131.0945919	C00407_C06418	HMDB0000557_HMDB0000172_HMDB00557_HMDB0033923_HMDB00172	LMFA01100047	AGPKZVBTJJNPAG-WHFBIAKZSA-N
Leucine	8.636575921	131.0945921	C16439_C00123_C01570	HMDB0000687_HMDB00687_HMDB0013773_HMDB0062203	LMFA01100048	ROHFNLRQFUQHCH-YFKPBYRVSA-N
Methionine	8.91333451	149.0510339	C00073_C00855_C01733	HMDB0033951_HMDB0000696_HMDB00696	0	FFEARJCKVFRZRR-BYPYZUCNSA-N
Tryptophan	9.088460577	204.089867	C00806_C00078_C00525	HMDB00929_HMDB0013609_HMDB0000929_HMDB13609_HMDB0030396	0	QIVBCDIJIAJPQS-VIFPVBQESA-N
Pipecolic acid	9.525065613	129.0789375
N6-Acetyl-L-lysine	9.621605237	188.1160577	C02727	HMDB00206_HMDB0000206	0	DTERQYGMUDWYAZ-ZETCQYMHSA-N
Valine	9.621641731	117.0789168	C16436_C06417_C00183	HMDB00883_HMDB0000883	LMFA01100046	KZSNJWFQEVHDMF-BYPYZUCNSA-N
Proline	9.764690653	115.0632536	C00148_C00763	HMDB03411_HMDB0003411_HMDB00162_HMDB0000162	0	ONIBWKKTOPOVIA-BYPYZUCNSA-N
Carnitine	9.979056358	161.105193	C00318_C00487_C15025	HMDB0062496_HMDB0000062_HMDB00062_HMDB0062634	0	PHIQHXFUZVPYII-ZCFIWIBFSA-N
Adenosylhomocysteine	10.01658332	384.1217879	C00021	HMDB00939_HMDB0000939	0	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Tyrosine	10.14903221	181.073868	C06420_C00082_C01536	HMDB0000158_HMDB00158	0	OUYCCCASQSFEME-QMMMGPOBSA-N
Methionine sulfoxide	10.2326642	165.0459373	C02989	HMDB02005_HMDB0002005	0	QEFRNWWLZKMPFJ-UHFFFAOYSA-N
Adenosine monophosphate	10.32465671	347.0631408	C00020_D06299	HMDB00045_HMDB0000045	0	UDMBCSSLTHHNCD-KQYNXXCUSA-N
Glycerophosphocholine	10.67263343	257.1028469
Threonine	11.11841475	119.0581597	C05519_C12317_C00188_C00820	HMDB04041_HMDB0000167_HMDB0004041_HMDB00167	0	AYFVYJQAPQTCCC-GBXIJSLDSA-N
Creatine	11.14201768	131.0694116	C00300	HMDB00064_HMDB0000064	0	CVSVTCORWBXHQV-UHFFFAOYSA-N
Phosphorylcholine	11.15607293	183.0658725	C00588	HMDB0001565_HMDB01565	0	YHHSONZFOIEMCP-UHFFFAOYSA-O
Glutamic acid	11.28210411	147.0531362	C00217_C00025_C00302	HMDB0000148_HMDB00148_HMDB03339_HMDB0060475_HMDB0003339	0	WHUUTDBJXJRKMK-VKHMYHEASA-N
Citicoline	11.33651305	488.1074791	C00307	HMDB01413_HMDB0001413	0	RZZPDXZPRHQOCG-OJAKKHQRSA-N
Glutamine	11.4393521	146.0691102	C00819_C00064	HMDB00641_HMDB03423_HMDB0003423_HMDB0000641	0	ZDXPYRJPNDTMRX-VKHMYHEASA-N
gamma-Aminobutyric acid	11.64805622	103.0632606	C00334	HMDB0000112_HMDB00112	LMFA01100039	BTCSSZJGUNDROE-UHFFFAOYSA-N
Asparagine	11.68726545	132.0534539	C00152_C01905	HMDB0033780_HMDB0000168_HMDB00168	0	DCXYFEDJOCDNAF-REOHCLBHSA-N
O-Phosphoethanolamine	11.86973688	141.0190592	C00346	HMDB00224_HMDB0000224	0	SUHOOTKUPISOBE-UHFFFAOYSA-N
Serine	12.09621546	105.0425193	C00065_C00740_C00716	HMDB00187_HMDB03406_HMDB0062263_HMDB0003406_HMDB0000187	LMFA01100045	MTCFGRXMJLQNBG-REOHCLBHSA-N
CDP-Ethanolamine	12.16036559	446.060575	C00570	HMDB01564_HMDB0001564	0	WVIMUEUQJFPNDK-PEBGCTIMSA-N
Oxidized glutathione	12.77585587	612.1521986	C00127	HMDB0003337_HMDB03337	0	YPZRWBKMTBYPTK-UHFFFAOYSA-N
Ne,Ne dimethyllysine	14.99390666	174.1367699	C05545 _C05545	HMDB13287_HMDB0013287	0	XXEWFEBMSGLYBY-UHFFFAOYSA-N
N6,N6,N6-Trimethyl-L-lysine	15.09044164	188.1524517	C03793	HMDB01325_HMDB0001325	0	MXNRLFUSFKVQSK-QMMMGPOBSA-N
Ornithine	15.34121138	132.0898358	C01602_C00515_C00077	HMDB00214_HMDB0000214_HMDB03374_HMDB0003374	LMFA01100057	AHLPHDHHMVZTML-BYPYZUCNSA-N
Lysine	15.79442927	146.1054987	C00047_C00739	HMDB0062809_HMDB00182_HMDB0000182_HMDB0142894_HMDB03405_HMDB0003405	0	KDXKERNSBIXSRK-YFKPBYRVSA-N
Arginine	16.66931458	174.1115892	C00792_C00062	HMDB0000517_HMDB03416_HMDB00517_HMDB0062762_HMDB0003416	0	ODKSFYDXXFIFQN-BYPYZUCNSA-N
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol	2.324501201	602.5278911	0	0	LMGL02070011	MEBZUNIQLRMLRU-GXJVVETESA-N
Montecristin	2.3266524	574.4963989	0	HMDB0029795	0	ULFROYYCMRNCTL-ACNZRUBCSA-N
Cohibin C	2.330976214	576.5121146	0	HMDB0035397	0	HVFRQLAWDLEDRL-FLFQWRMESA-N
tridecadienoic acid	3.183466641	227.1884761	C04834	0	LMFA01070019_LMFA01020279	CZRJNVJQSPMQTQ-UHFFFAOYSA-N
4-Heptyloxyphenol	3.300454171	225.1728832	C14236	0	0	HZBABTUFXQLADL-UHFFFAOYSA-N
N-Undecanoylglycine	3.302396854	243.1834303	0	HMDB13286_HMDB0013286	0	HEUQYIQQCNOXOG-UHFFFAOYSA-N
pentaethylene glycol	3.456268756	238.141659	0	0	0	JLFNLZLINWHATN-UHFFFAOYSA-N
LysoPC(18:0)	6.153015464	523.3638024	C04230	HMDB10384_HMDB0010384	LMGP01050026_LMGP01050028	IHNKQIMGVNPMTC-RUZDIDTESA-N
LysoPC(16:0)	6.164932069	495.3322844	C04230_C04102	HMDB10382_HMDB0062541_HMDB0010382	LMGP01050113_LMGP01050018	ASWBNKHCZGQVJV-HSZRJFAPSA-N
His/Leu	6.501623826	268.1535936
Lenticin	6.671075003	246.136855	C09213	HMDB0061115	0	AOHCBEAZXHZMOR-ZDUSSCGKSA-N
Febrifugine	7.068703642	301.1427387	C10677	0	0	FWVHWDSCPKXMDB-LSDHHAIUSA-N
Val/Pro	7.075122929	214.1317094
Ala/Leu/Asn/Pro	7.207834444	413.227644	0	0	0	JUBJQIHBFFWWTL-CYDGBPFRSA-N
SFN-Cysteine	7.230604172	298.0480277
Slaframine	7.414697933	240.1473929	C06185	0	0	UQNSGOYQGBXKSN-MCIGGMRASA-N
Ile/Pro	7.458246867	228.1474017
Ala/Val/Gly/Pro	7.490313067	342.1903622	0	0	0	WSMLXNLWOXQZKS-NHCYSSNCSA-N
Lys/Met/Thr/Thr/Thr	7.540241641	580.2893701	0	0	0	UOWOUUOICYCHQG-DMSQCDIVSA-N
Asp/Val/Pro/Ser	7.745732153	416.1908965	0	0	0	BJKUVECUGXLVBW-ZPFDUUQYSA-N
Asn/Leu/Pro/Pro	7.97681427	439.2432782	0	0	0	KRRVNETWOIKMLT-AJNGGQMLSA-N
15(R)-hydroperoxy-EPE	8.303333314	238.0986003	0	HMDB0062295	0	JKMHFZQWWAIEOD-UHFFFAOYSA-N
5-Aminopentanoic acid	8.621659406	117.0789192	C00431	HMDB03355_HMDB0003355	LMFA01100040	JJMDCOVWQOJGCB-UHFFFAOYSA-N
Dihydrozeatin-O-glucoside	8.627735683	383.1806584	0	0	0	QRZHDHJUYBONQQ-JSYMRTRDSA-N
Glu/Ala/Val	8.657086908	317.158716	0	0	0	NCWOMXABNYEPLY-NRPADANISA-N
8-Amino-7-oxononanoate	8.891576004	187.1207793	C01092	0	LMFA01060168	GUAHPAJOXVYFON-UHFFFAOYSA-N
Ala/Pro	8.994563611	186.1004198
Thr/Pro	9.049578031	216.1109808
SFN-GSH	9.090177027	484.111913
Ile/Ala	9.472717866	202.1317342
Pro/His	9.507483273	252.1222826
Lotaustralin	9.702432319	261.1212942	C08334	0	0	WEWBWVMTOYUPHH-QHAQEBJBSA-N
DL-2-Aminooctanoic acid	9.924765587	159.1259233	0	HMDB00991_HMDB0000991	LMFA01100056	AKVBCGQVQXPRLD-UHFFFAOYSA-N
2-Aminoheptanoate	9.993367894	145.1102688	0	HMDB0094649	LMFA01100014_LMFA01100013_LMFA01100015	RDFMDVXONNIGBC-UHFFFAOYSA-N
Cys/Cys/Asp/Lys/Gln	10.01661181	595.2096679	0	0	0	YSFMYQWGWZXNMP-PEDHHIEDSA-N
6,7-Dimethyl-8-(1-D-ribityl)lumazine	10.02661053	326.1228204	C04332	HMDB0003826_HMDB03826	0	SXDXRJZUAJBNFL-UHFFFAOYSA-N
Lys/Val	10.17149033	245.1739555
Asn/Pro	10.26965826	229.1062533
Ala/Lys/Ala/Ala	10.34027732	359.2169883	0	0	0	JBVOAPNOBCMBBQ-NAKRPEOUSA-N
Histidine trimethylbetaine	10.38317394	197.1164634	C05575	HMDB0029422	0	GPPYTCRVKHULJH-UHFFFAOYSA-N
Fenugreekine	10.39568437	663.1094109	0	HMDB0039421	0	LFERELMXERXKKQ-KMXXXSRASA-N
Isonicotineamide	10.43462296	122.0479545	C02421	0	0	VFQXVTODMYMSMJ-UHFFFAOYSA-N
Phosphodimethylethanolamine	10.4815442	169.0503673	C13482	HMDB0060244	0	BLHVJAAEHMLMOI-UHFFFAOYSA-N
Glu/Ile/Gln/Thr	10.50442389	489.243602	0	0	0	DOLUHSOMSKBESN-JEMPKFIZSA-N
Nicotinamide hypoxanthine dinucleotide	10.67202497	664.0935094	C04423	0	0	DGVSIBCCYUVRNA-NNYOXOHSSA-O
Arg/Tyr	10.70355588	337.1751867
Asn/Asn/Ser/Tyr	10.78933578	496.1921227	0	0	0	CWSGBGOWTVGNAW-XUXIUFHCSA-N
Ala/Lys/Ala/Gln	10.80449415	416.2384403	0	0	0	SDRUAPOMLSJICX-BJDJZHNGSA-N
gamma-Glutamylcysteine	10.83809037	250.0623807	C00669	HMDB0001049_HMDB01049	0	RITKHVBHSGLULN-WHFBIAKZSA-N
Glutathione	10.85499999	307.0838636	C02471_C00051	HMDB0062697_HMDB00125_HMDB0000125	0	RWSXRVCMGQZWBV-WDSKDSINSA-N
Ala/Lys/Asp/Pro	10.89222972	214.6111183	0	0	0	PZTOZOZGAVAMAP-CYDGBPFRSA-N
Ala/Leu/Asn/Ser	10.90732742	403.2068523	0	0	0	MNTIKBSAXJQAGQ-NAKRPEOUSA-N
Glu/Thr	11.15039302	248.1008248
Ala/Asp/Pro	11.28041069	301.1273956	0	0	0	YSMPVONNIWLJML-FXQIFTODSA-N
5-methylthiodeoxyribose-1-phosphate	11.2884122	261.0433854	0	0	0	RYLZAJAHDRUQIT-UHFFFAOYSA-N
Lys/Pro	11.33758923	243.158264
dihydrothymidine	11.52796427	244.1059206	0	0	0	FEYHMSUYKIMUAL-UHFFFAOYSA-N
Ala/Glu/Glu/His	11.64605953	484.1919902	0	0	0	RNHYAZHWJPLGBE-BQUFFADESA-N
Asp/Pro	11.75552862	230.0902532
platensimycin	11.76657853	441.1783474	0	0	0	CSOMAHTTWTVBFL-OFBLZTNGSA-M
Glycine	11.92944584	75.03203465	C00037	HMDB0000123_HMDB00123	0	DHMQDGOQFOQNFH-UHFFFAOYSA-N
Glu/Glu/Lys/Pro	12.02305821	250.6217347	0	0	0	WWTOBYDOJCBNLS-AJNGGQMLSA-N
Adenosine triphosphate	12.19731918	506.995737	C00002	HMDB00538_HMDB0000538	0	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
alpha-NADP+	12.31886793	743.0758354
Ala/Ile/Pro/Pro/Ser	12.93649277	241.6346064	0	0	0	WNSUNKJDYCDMJS-UYLCUJDWSA-N
epsilon-aminocaproamide	14.33851871	130.1105736
Ile/Lys/Pro	14.7242537	356.2424932	0	0	0	GLYJPWIRLBAIJH-XUXIUFHCSA-N
Arg-OEt	15.07405612	202.1429663	C01404	0	0	AKGWUHIOEVNNPC-LURJTMIESA-N
Anaferine	18.59596863	224.188918
1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol	2.319175012	622.4965939	0	0	LMGL02070015	WLTUUFVVOYKKKW-KIIYQKKBSA-N
Dieporeticenin	2.323417882	572.4806195	0	HMDB0029792	0	NHZOCAXASXRFNX-JZJYNLBNSA-N
Polyoxyethylene dioleate	2.325576201	590.52768	0	HMDB0032475	0	NKSOSPOXQKNIKJ-CLFAGFIQSA-N
Cohibin A	2.331076195	548.4808168	0	HMDB0031168	0	GFUJWCRMULHYHE-QOCHGBHMSA-N
C36-phenolphthiotriol A	2.334316671	562.4964807	0	0	0	IABNHFIYGZWRGD-KHCOHBKDSA-N
Mayolene-20	2.338564319	588.5118292	0	0	LMFA07010691	TWSDQPAKNQMSSC-QXDCLJFISA-N
Phe/Ile/Lys/Lys/Lys	2.454909388	679.474326	0	0	0	KFTOTIQLZTUZOA-LSXSSXCESA-N
Nebrosteroid M	2.476316652	446.3762391	0	0	LMST01031114	JXWWITGIOCSBLV-XQDHGAOQSA-N
PC(30:0)	2.711358914	705.5314504
PE(37:1)	3.051795832	759.57748	0	0	LMGP02010552	FJJABKKCKHMFRD-QCFYSATCSA-N
PC(36:2)	3.055660391	785.5934473
LysoPC(18:1)	3.166320004	521.348419	C04230	HMDB02815_HMDB0010385	LMGP01050032_LMGP01050138	PZRFVAHZNWPPAC-VBKSFVIKSA-N
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine	3.20370224	523.3639143	0	HMDB0062195	LMGP01020046	HVAUUPRFYPCOCA-AREMUKBSSA-N
PE(34:2)	3.208743354	715.5156761
Stearoylcarnitine	3.212975002	427.3661818	0	HMDB00848_HMDB0000848	LMFA07070008_LMFA07070051	FNPHNLNTJNMAEE-HSZRJFAPSA-N
triethylene glycol	3.232092683	150.0891647	0	0	0	ZIBGPFATKBEMQZ-UHFFFAOYSA-N
PE(19:0)	3.239416663	495.3325541	0	0	LMGP02050028	GEWUBFCXNZWHKH-HSZRJFAPSA-N
LysoPC(P-16:0)	3.240046456	479.3376675	C04230	HMDB0010407_HMDB10407	LMGP01070004_LMGP01070006	HTZINLFNXLXRBC-CQLBIITFSA-N
Palmitoylcarnitine	3.252111889	399.3349641	C02990	HMDB00222_HMDB0000222	LMFA07070004_LMFA07070079_LMFA07070098	XOMRRQXKHMYMOC-OAQYLSRUSA-N
Asp/Phe/Ile/Lys/Asn	3.398230943	635.3281354	0	0	0	RARDNILHZGRGLT-XFWAVSDGSA-N
Ala/Glu/Ile/Pro/Thr	3.405766696	529.2749457	0	0	0	WMUYDCBTADWQHV-CRADAHJUSA-N
PE(38:1)	3.83274331	773.5935783
PC(36:1)	3.964896878	787.6085065
SFN fragment	5.57270167	113.0298391
SM(d32:1)	6.082583328	674.5365723	0	0	LMSP03010035	RPTUKVYGSPDHGQ-PSALXKTOSA-N
Tetraethylene glycol	6.091036479	194.1153929	0	HMDB0094708	0	UWHCKJMYHZGTIT-UHFFFAOYSA-N
Oleoylcarnitine	6.116297622	425.3505445	0	HMDB05065	0	ASTZXVSQSSBFOS-QHCPKHFHSA-N
N4-Acetylaminobutanal	6.147179127	129.0789213	C05936	HMDB04226_HMDB0004226	0	DDSLGZOYEPKPSJ-UHFFFAOYSA-N
PE(P-20:0)	6.161149988	493.3529622	0	0	LMGP02070004	GBHFCJJMZAWCCH-HFQDTZRISA-N
(1S,3R)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol	6.16810514	480.3412715	0	0	LMST03020403	OUCLWOMRWNRDCS-WURITPQDSA-N
PC(O-16:0)	6.172551146	481.3530289
5'-methylthioformycin	6.197536977	297.0896243	0	0	0	MKHSXTZLSSHHQZ-UHFFFAOYSA-N
Pyrene	6.198523935	202.0782631	C14335	HMDB0042002	0	BBEAQIROQSPTKN-UHFFFAOYSA-N
Enigmol	6.205166735	301.2981279
3-(Cystein-S-yl)acetaminophen	6.280120196	270.0674712	0	HMDB0240217	0	LLHICPSCVFRWDT-QMMMGPOBSA-N
Cordycepin	6.289071437	251.1018416	C08431	0	0	OFEZSBMBBKLLBJ-BAJZRUMYSA-N
Nicotinic acid	6.301367798	123.031957	C00253	HMDB0001488_HMDB01488	0	PVNIIMVLHYAWGP-UHFFFAOYSA-N
6-Acetamido-3-aminohexanoate	6.311740589	188.1160524	C03846	0	0	MBZWIPOSTWTKSV-UHFFFAOYSA-N
Caprylic acid	6.337502066	161.1415532	C06423	HMDB0062511_HMDB00482_HMDB0000482	LMFA01010008	WWZKQHOCKIZLMA-UHFFFAOYSA-N
Pyridoxal	6.469083354	167.0582013	C00250	HMDB01545_HMDB0001545	0	RADKZDMFGJYCBB-UHFFFAOYSA-N
Ala/Gly/Tyr	6.502686891	309.1325114	0	0	0	NIZKGBJVCMRDKO-KWQFWETISA-N
toxoflavin	6.560014307	193.0599441	0	0	0	SLGRAIAQIAUZAQ-UHFFFAOYSA-N
Butyrylcarnitine	6.613937473	231.1470619	C02862	HMDB02013_HMDB0002013	LMFA07070054_LMFA07070003	QWYFHHGCZUCMBN-SECBINFHSA-N
Thr/Trp/Pro	6.740428598	402.1905103	0	0	0	VGNKUXWYFFDWDH-HSHDSVGOSA-N
9-mercaptodethiobiotin	6.789522661	246.1039413	0	0	0	ZARFDBYKHCOTRH-UHFFFAOYSA-N
Gln/Leu/Gln/Pro	6.841145417	484.2644647	0	0	0	XQTDBCFQENAIOK-AJNGGQMLSA-N
Trp/Gly	6.879616619	261.1114298
Adenosine	6.926685397	267.0967683	C00212_C07195	HMDB00050_HMDB0000050_HMDB0014340	0	OIRDTQYFTABQOQ-KQYNXXCUSA-N
1-Methylhypoxanthine	7.118772598	150.0541209
Glu/Glu/Phe/Phe/Arg	7.168696449	726.3336991	0	0	0	PFWRAGYUAPUKRR-LROMGURASA-N
C21H44N8O5S3	7.292384612	584.2595535
Hydroxyprolyl-Tryptophan	7.380740502	317.137691	0	HMDB0028874	0	PMCORMXOLUUGHL-UHFFFAOYSA-N
Triethanolamine	7.409820811	149.105147	C06771	HMDB0032538	0	GSEJCLTVZPLZKY-UHFFFAOYSA-N
prolinylglycine	7.515749931	174.1003786	0	0	0	XASIIFOIMAXKBF-UHFFFAOYSA-N
Temurin	7.634757087	224.0909375	0	HMDB0004328_HMDB04328	0	QGDOQULISIQFHQ-UHFFFAOYSA-N
Caffeoylferuloylspermidine	7.640258353	483.2367606	0	HMDB0033470_HMDB0038843	0	YUUGXIVVDZSRNR-MKICQXMISA-N
Creatinine	7.642132219	113.0588274	C00791	HMDB00562_HMDB0000562	0	DDRJAANPRJIHGJ-UHFFFAOYSA-N
Ala/Ala/Ala/Pro	7.820733316	328.1748228	0	0	0	IZXURCUWTGEUAM-XKNYDFJKSA-N
hydroxyisovaleroyl carnitine	7.865241677	261.1575966	0	HMDB0062555	LMFA07070073	DHRNMNHPSWBJEN-UHFFFAOYSA-N
gamma-Glutamylisoleucine	8.459614309	260.1373405	0	HMDB11170_HMDB0011170	0	SNCKGJWJABDZHI-ZKWXMUAHSA-N
Asp/Lys/Met/Gln/Thr	8.557263111	621.2794565	0	0	0	JHNPVJCODZOAOT-SLAPHGMWSA-N
SFN-Leucine	8.644122823	308.1229467
Ala/Asn/Pro/Pro	8.717151242	397.1963112	0	0	0	VCZXXTYRCBKDHO-BJDJZHNGSA-N
6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	8.726886858	226.1066761	C15522_C06486	HMDB12482_HMDB0012482	0	XHZMOKNFPZDZBZ-CNGBTNQNSA-N
Ala/Ala/Asp/Tyr	8.778234573	438.175421	0	0	0	POMJJCKIMFKZEQ-NUZBWSBOSA-N
Alanyl-D-alanine	8.812333361	160.0847754	C00993	HMDB0003459_HMDB03459_HMDB0028680	0	DEFJQIDDEAULHB-QWWZWVQMSA-N
Swainsonine	8.83034064	173.1051415	C10173	0	0	FXUAIOOAOAVCGD-WCTZXXKLSA-N
Malonyl-Carnitin	8.910519791	161.1051612
Ala/Ile/Ile/Pro	8.972295271	412.2688557	0	0	0	XBKXWMQLILTGAV-QNILMXGZSA-N
Otonecine	8.995636431	185.1052065	C10356	0	0	GRAGROPQORVALZ-VKWJFSHESA-N
SFN-GSH fragment	9.101776886	420.1138942
Glu/Glu/Glu/Lys/Trp	9.119019063	719.3131322	0	0	0	QGGGWUHGXFWYMM-DUSBTPNUSA-N
Leu/Arg	9.186352394	287.1958261
Gly/Pro/Pro	9.190786961	269.137588	0	0	0	OOCFXNOVSLSHAB-IUCAKERBSA-N
Ile/Lys	9.236327326	259.1896199
Ala/His	9.270305961	226.1066814
Imidazoleacetic acid	9.281930161	126.0428687	C02835	HMDB0002024_HMDB02024	0	PRJKNHOMHKJCEJ-UHFFFAOYSA-N
N5-formyl-N5-hydroxy-L-ornithine	9.3453226	176.0796577	0	0	0	KORLZEIJSHHTDW-UHFFFAOYSA-N
N-a-Acetylcitrulline	9.348614211	217.1062073	C15532	HMDB0000856_HMDB00856	0	WMQMIOYQXNRROC-UHFFFAOYSA-N
SFN-Asp/Gly/Thr	9.368077215	468.1351952
Ala/Ala/Ser	9.478052412	247.1168739	0	0	0	YYSWCHMLFJLLBJ-ZLUOBGJFSA-N
Asn/Leu/Met/Ser	9.505403501	463.210405	0	0	0	CELMGKCCPOGVEY-CYDGBPFRSA-N
Asp/Phe/Gln/Pro	9.52180946	505.2176003	0	0	0	ORIDOQQOVKHZPS-QAETUUGQSA-N
beta-aspartyl-L-leucine	9.551386719	246.121543
Pirbuterol	9.571692721	240.1474301	C07807	HMDB0015407	0	VQDBNKDJNJQRDG-UHFFFAOYSA-N
Deoxyadenosine monophosphate	9.59597742	331.0683717	C00360	HMDB0000905_HMDB00905	0	KHWCHTKSEGGWEX-RRKCRQDMSA-N
Asn/Asp/Tyr	9.626691691	427.1703755	0	0	0	PAXHINASXXXILC-SRVKXCTJSA-N
Ala/Asn/Pro	9.662555949	300.1434673	0	0	0	XCVRVWZTXPCYJT-FXQIFTODSA-N
Guanine	9.695295207	151.0493764	C00242	HMDB0000132_HMDB00132	0	UYTPUPDQBNUYGX-UHFFFAOYSA-N
Glu/Met/Ser	9.725648789	365.1257964	0	0	0	HQOGXFLBAKJUMH-CIUDSAMLSA-N
Ala/Gly/Pro	9.730208333	243.1219101	0	0	0	MQIGTEQXYCRLGK-BQBZGAKWSA-N
Ile/Ile/Pro	9.786826143	341.2313699	0	0	0	UWLHDGMRWXHFFY-PEDHHIEDSA-N
Leu/Pro	9.81229159	228.1473822
Gly/Pro	9.83140316	172.084725	C01632	0	0	ZTUKZKYDJMGJDC-LBPRGKRZSA-N
Asn/Ile/Ile/Ser	9.866359456	445.2538981	0	0	0	PFQMSSDCYFTLAC-ZVOPPPCBSA-N
2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid	9.879415385	255.0743541	0	HMDB0131458	0	YOCUZTRAFVYAPT-UHFFFAOYSA-N
Gln/Ser	10.02552606	233.1011153
Ala/Asp/Met/Thr/Thr	10.02648926	537.21056	0	0	0	ZNHGEFKUWDFHMZ-SNVGUIIKSA-N
Pro/Ser	10.04785099	202.0954011
Gln/Leu/Thr/Gln	10.05281067	488.2596713	0	0	0	GCZHFJAIDIRFBM-UWHVMBRKSA-N
Theanine	10.15090408	174.1003858	C01047	HMDB0034365	0	DATAGRPVKZEWHA-YFKPBYRVSA-N
Asn/His	10.16720821	269.112492
Asp/Glu/Ile/Gln/Gln	10.20204758	631.2812499	0	0	0	WLQXVQKNGXAVRS-PXYOJJGMSA-N
N-Acetyllactosamine	10.20219886	383.1429493	C00611	HMDB0001542_HMDB01542	0	KFEUJDWYNGMDBV-LODBTCKLSA-N
gamma-Glutamylvaline	10.31963334	246.121545	0	HMDB0011172_HMDB11172	0	AQAKHZVPOOGUCK-XPUUQOCRSA-N
Thiamine monophosphate	10.36527376	344.0708996	C01081	HMDB02666_HMDB0002666	0	HZSAJDVWZRBGIF-UHFFFAOYSA-N
Pyridoxine 5'-phosphate	10.52293236	249.0401697	C00627	HMDB01319_HMDB0001319	0	WHOMFKWHIQZTHY-UHFFFAOYSA-N
Asp/Glu/Gln/Arg/Tyr	10.55240362	709.3031741	0	0	0	NQOYARDPOUFTET-HVTWWXFQSA-N
Methyl 2-diazoacetamidohexonate	10.6146457	213.1113539	C01223	0	0	OZHCMJTXDLRZPF-ZETCQYMHSA-O
Ile/Gly/His	10.63719868	325.1750568	0	0	0	KIAOPHMUNPPGEN-PEXQALLHSA-N
Thr/Thr/Ala	10.65559155	291.143157	0	0	0	NDZYTIMDOZMECO-SHGPDSBTSA-N
N5-acetyl-N5-hydroxy-L-ornithine	10.65676771	190.0953169	0	0	0	LUZHSHCYVQASCO-UHFFFAOYSA-N
Thiamine pyrophosphate	10.65903705	424.037361	C00068	HMDB01372_HMDB0001372_HMDB0062636	0	AYEKOFBPNLCAJY-UHFFFAOYSA-O
Ala/Leu/Gly/Ser	10.68177141	346.1853479	0	0	0	IRTCSXKLUGJECB-GUBZILKMSA-N
Lys/Thr/Ser/Tyr	10.86845115	497.248674	0	0	0	GVLHGSKQYCQBSH-QNHTTWNFSA-N
benzoyl-L-arginine	10.91498093	295.1645421
5-Aminolevulinic acid	10.95013123	131.0583001	C00430	HMDB01149_HMDB0001149	LMFA01100055	ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Glu/Ala/Pro	11.00189776	315.1432867	0	0	0	IRDASPPCLZIERZ-CIUDSAMLSA-N
Alanine	11.28800513	89.04761945	C00133_C00041	HMDB00161_HMDB01310_HMDB0000161_HMDB0062251_HMDB0001310	0	QNAYBMKLOCPYGJ-REOHCLBHSA-N
Histidine	11.29716454	155.0694424	C06419_C00135	HMDB00177_HMDB0000177	0	HNDVDQJCIGZPNO-YFKPBYRVSA-N
CMP-2-aminoethylphosphonate	11.37222617	430.0654967	C05673	HMDB0060067	0	FBADRUOBFLBKJQ-PEBGCTIMSA-N
Ergothioneine	11.40988929	229.0884715	C05570	HMDB0003045_HMDB03045	0	SSISHJJTAXXQAX-ZETCQYMHSA-N
Ala/Asp/Gly/Arg	11.58210362	417.1974065	0	0	0	PHDHSIQEHCXJSZ-CIUDSAMLSA-N
Leu/Val/Val	11.68396242	329.2317234	0	0	0	KVSBQLNBMUPADA-AVGNSLFASA-N
Lys/Thr	11.69922987	247.1531931
Asp/Gln/Pro	11.7122297	358.1490461	0	0	0	CSEJMKNZDCJYGJ-CIUDSAMLSA-N
Glu/Glu/Gln/His	11.95641018	541.2131793	0	0	0	ZQTURLVTZJFBLS-XUXIUFHCSA-N
Cys/Asp/Lys/Met/Asn	11.96984166	609.2255075	0	0	0	OPUWYUVVQOBOGT-YTFOTSKYSA-N
Citrulline	12.02959515	175.0956573	C00327	HMDB00904_HMDB0000904	0	RHGKLRLOHDJJDR-BYPYZUCNSA-N
Sulfinpyrazone sulfide	12.05162739	388.1248647	0	HMDB0060943	0	PLGXGMUJUXKCDD-UHFFFAOYSA-N
N6-beta-Aspartyllysine	12.22336782	261.1324987	0	HMDB0004985_HMDB04985	0	QGNYWQOMJSTUQZ-BQBZGAKWSA-N
Lys/Ser	12.25909046	233.1375104
phenyl sulfoxide	13.10053457	202.0453517	0	0	0	JJHHIJFTHRNPIK-UHFFFAOYSA-N
Glu/Ile/Lys/Pro/Arg	13.28203321	320.6930091	0	0	0	VMJPZPRQYCDHCK-HVYFOGIKSA-N
Glu/Arg	13.34508449	303.1543929
psicoselysine	14.87762604	308.1583621	0	0	0	BFSYFTQDGRDJNV-UHFFFAOYSA-N
Asp/Leu/Lys/Lys	15.05657022	251.1557672	0	0	0	RYOISRZMHCIUER-QAETUUGQSA-N
Targinine	15.78034886	188.1272352	C03884	HMDB0029416	0	NTNWOCRCBQPEKQ-YFKPBYRVSA-N
METABOLITES_END
#END