view test-data/out01.tabular @ 1:4373f936111d draft

" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"

HMDB_ID	MzBank	[M+H]+	[M-H]-	MetName	ChemFormula	INChIkey
HMDB0000001	169.085126611	170.092403011	168.077850211	1-Methylhistidine	C7H11N3O2	BRMWTNUJHUMWMS-LURJTMIESA-N
HMDB0000005	102.031694058	103.038970458	101.024417658	"2-Ketobutyric acid"	C4H6O3	TYEYBOSBBBHJIV-UHFFFAOYSA-N
HMDB0000008	104.047344122	105.054620522	103.040067722	"2-Hydroxybutyric acid"	C4H8O3	AFENDNXGAFYKQO-UHFFFAOYSA-N
HMDB0000011	104.047344122	105.054620522	103.040067722	"(R)-3-Hydroxybutyric acid"	C4H8O3	WHBMMWSBFZVSSR-GSVOUGTGSA-N
HMDB0000012	228.074621504	229.081897904	227.067345104	Deoxyuridine	C9H12N2O5	MXHRCPNRJAMMIM-SHYZEUOFSA-N
HMDB0000017	183.053157781	184.060434181	182.045881381	"4-Pyridoxic acid"	C8H9NO4	HXACOUQIXZGNBF-UHFFFAOYSA-N
HMDB0000019	116.047344122	117.054620522	115.040067722	"alpha-Ketoisovaleric acid"	C5H8O3	QHKABHOOEWYVLI-UHFFFAOYSA-N
HMDB0000020	152.047344122	153.054620522	151.040067722	"p-Hydroxyphenylacetic acid"	C8H8O3	XQXPVVBIMDBYFF-UHFFFAOYSA-N
HMDB0000022	167.094628665	168.101905065	166.087352265	3-Methoxytyramine	C9H13NO2	DIVQKHQLANKJQO-UHFFFAOYSA-N
HMDB0000023	104.047344122	105.054620522	103.040067722	"(S)-3-Hydroxyisobutyric acid"	C4H8O3	DBXBTMSZEOQQDU-VKHMYHEASA-N
HMDB0000026	132.053492132	133.060768532	131.046215732	"Ureidopropionic acid"	C4H8N2O3	JSJWCHRYRHKBBW-UHFFFAOYSA-N
HMDB0000027	241.117489371	242.124765771	240.110212971	Tetrahydrobiopterin	C9H15N5O3	FNKQXYHWGSIFBK-UHFFFAOYSA-N
HMDB0000030	244.088163078	245.095439478	243.080886678	Biotin	C10H16N2O3S	YBJHBAHKTGYVGT-ZKWXMUAHSA-N
HMDB0000031	290.224580204	291.231856604	289.217303804	Androsterone	C19H30O2	QGXBDMJGAMFCBF-HLUDHZFRSA-N
HMDB0000032	384.33921603	385.34649243	383.33193963	7-Dehydrocholesterol	C27H44O	UCTLRSWJYQTBFZ-DDPQNLDTSA-N
HMDB0000034	135.054495185	136.061771585	134.047218785	Adenine	C5H5N5	GFFGJBXGBJISGV-UHFFFAOYSA-N
HMDB0000038	239.101839307	240.109115707	238.094562907	Dihydrobiopterin	C9H13N5O3	FEMXZDUTFRTWPE-UHFFFAOYSA-N
HMDB0000039	88.0524295	89.0597059	87.0451531	"Butyric acid"	C4H8O2	FERIUCNNQQJTOY-UHFFFAOYSA-N
HMDB0000042	60.021129372	61.028405772	59.013852972	"Acetic acid"	C2H4O2	QTBSBXVTEAMEQO-UHFFFAOYSA-N
HMDB0000044	176.032087988	177.039364388	175.024811588	"Ascorbic acid"	C6H8O6	CIWBSHSKHKDKBQ-JLAZNSOCSA-N
HMDB0000045	347.063084339	348.070360739	346.055807939	"Adenosine monophosphate"	C10H14N5O7P	UDMBCSSLTHHNCD-KQYNXXCUSA-N
HMDB0000050	267.096753929	268.104030329	266.089477529	Adenosine	C10H13N5O4	OIRDTQYFTABQOQ-KQYNXXCUSA-N
HMDB0000051	17.026549101	18.033825501	16.019272701	Ammonia	H3N	QGZKDVFQNNGYKY-UHFFFAOYSA-N
HMDB0000053	286.193280076	287.200556476	285.186003676	Androstenedione	C19H26O2	AEMFNILZOJDQLW-QAGGRKNESA-N
HMDB0000054	584.263484904	585.270761304	583.256208504	Bilirubin	C33H36N4O6	BPYKTIZUTYGOLE-IFADSCNNSA-N
HMDB0000056	89.047678473	90.054954873	88.040402073	beta-Alanine	C3H7NO2	UCMIRNVEIXFBKS-UHFFFAOYSA-N
HMDB0000058	329.052519653	330.059796053	328.045243253	"Cyclic AMP"	C10H12N5O6P	IVOMOUWHDPKRLL-KQYNXXCUSA-N
HMDB0000060	102.031694058	103.038970458	101.024417658	"Acetoacetic acid"	C4H6O3	WDJHALXBUFZDSR-UHFFFAOYSA-N
HMDB0000062	161.105193351	162.112469751	160.097916951	L-Carnitine	C7H15NO3	PHIQHXFUZVPYII-ZCFIWIBFSA-N
HMDB0000063	362.20932407	363.21660047	361.20204767	Cortisol	C21H30O5	JYGXADMDTFJGBT-VWUMJDOOSA-N
HMDB0000064	131.069476547	132.076752947	130.062200147	Creatine	C4H9N3O2	CVSVTCORWBXHQV-UHFFFAOYSA-N
HMDB0000067	386.354866094	387.362142494	385.347589694	Cholesterol	C27H46O	HVYWMOMLDIMFJA-DPAQBDIFSA-N
HMDB0000068	183.089543287	184.096819687	182.082266887	Epinephrine	C9H13NO3	UCTWMZQNUQWSLP-VIFPVBQESA-N
HMDB0000070	129.078978601	130.086255001	128.071702201	"Pipecolic acid"	C6H11NO2	HXEACLLIILLPRG-UHFFFAOYSA-N
HMDB0000072	174.016437924	175.023714324	173.009161524	"cis-Aconitic acid"	C6H6O6	GTZCVFVGUGFEME-IWQZZHSRSA-N
HMDB0000073	153.078978601	154.086255001	152.071702201	Dopamine	C8H11NO2	VYFYYTLLBUKUHU-UHFFFAOYSA-N
HMDB0000076	114.042927446	115.050203846	113.035651046	Dihydrouracil	C4H6N2O2	OIVLITBTBDPEFK-UHFFFAOYSA-N
HMDB0000077	288.20893014	289.21620654	287.20165374	Dehydroepiandrosterone	C19H28O2	FMGSKLZLMKYGDP-USOAJAOKSA-N
HMDB0000078	178.041212886	179.048489286	177.033936486	Cysteinylglycine	C5H10N2O3S	ZUKPVRWZDMRIEO-VKHMYHEASA-N
HMDB0000079	128.05857751	129.06585391	127.05130111	Dihydrothymine	C5H8N2O2	NBAKTGXDIBVZOO-UHFFFAOYSA-N
HMDB0000086	257.102823889	258.110100289	256.095547489	Glycerophosphocholine	C8H20NO6P	SUHOQUVVVLNYQR-QMMMGPOBSA-N
HMDB0000087	45.057849229	46.065125629	44.050572829	Dimethylamine	C2H7N	ROSDSFDQCJNGOL-UHFFFAOYSA-N
HMDB0000089	243.085520541	244.092796941	242.078244141	Cytidine	C9H13N3O5	UHDGCWIWMRVCDJ-XVFCMESISA-N
HMDB0000094	192.02700261	193.03427901	191.01972621	"Citric acid"	C6H8O7	KRKNYBCHXYNGOX-UHFFFAOYSA-N
HMDB0000097	104.107539075	105.114815475	103.100262675	Choline	C5H14NO	OEYIOHPDSNJKLS-UHFFFAOYSA-N
HMDB0000099	222.067427636	223.074704036	221.060151236	L-Cystathionine	C7H14N2O4S	ILRYLPWNYFXEMH-WHFBIAKZSA-N
HMDB0000107	182.07903818	183.08631458	181.07176178	Galactitol	C6H14O6	FBPFZTCFMRRESA-GUCUJZIJSA-N
HMDB0000108	46.041864814	47.049141214	45.034588414	Ethanol	C2H6O	LFQSCWFLJHTTHZ-UHFFFAOYSA-N
HMDB0000112	103.063328537	104.070604937	102.056052137	"gamma-Aminobutyric acid"	C4H9NO2	BTCSSZJGUNDROE-UHFFFAOYSA-N
HMDB0000115	76.016043994	77.023320394	75.008767594	"Glycolic acid"	C2H4O3	AEMRFAOFKBGASW-UHFFFAOYSA-N
HMDB0000118	182.057908808	183.065185208	181.050632408	"Homovanillic acid"	C9H10O4	QRMZSPFSDQBLIX-UHFFFAOYSA-N
HMDB0000119	74.00039393	75.00767033	72.99311753	"Glyoxylic acid"	C2H2O3	HHLFWLYXYJOTON-UHFFFAOYSA-N
HMDB0000121	441.139681375	442.146957775	440.132404975	"Folic acid"	C19H19N7O6	OVBPIULPVIDEAO-LBPRGKRZSA-N
HMDB0000122	180.063388116	181.070664516	179.056111716	D-Glucose	C6H12O6	WQZGKKKJIJFFOK-GASJEMHNSA-N
HMDB0000123	75.032028409	76.039304809	74.024752009	Glycine	C2H5NO2	DHMQDGOQFOQNFH-UHFFFAOYSA-N
HMDB0000125	307.083805981	308.091082381	306.076529581	Glutathione	C10H17N3O6S	RWSXRVCMGQZWBV-WDSKDSINSA-N
HMDB0000128	117.053826483	118.061102883	116.046550083	"Guanidoacetic acid"	C3H7N3O2	BPMFZUMJYQTVII-UHFFFAOYSA-N
HMDB0000131	92.047344122	93.054620522	91.040067722	Glycerol	C3H8O3	PEDCQBHIVMGVHV-UHFFFAOYSA-N
HMDB0000134	116.010958616	117.018235016	115.003682216	"Fumaric acid"	C4H4O4	VZCYOOQTPOCHFL-OWOJBTEDSA-N
HMDB0000139	106.02660868	107.03388508	105.01933228	"Glyceric acid"	C3H6O4	RBNPOMFGQQGHHO-UWTATZPHSA-N
HMDB0000142	46.005479308	47.012755708	44.998202908	"Formic acid"	CH2O2	BDAGIHXWWSANSR-UHFFFAOYSA-N
HMDB0000143	180.063388116	181.070664516	179.056111716	D-Galactose	C6H12O6	WQZGKKKJIJFFOK-PHYPRBDBSA-N
HMDB0000148	147.053157781	148.060434181	146.045881381	"L-Glutamic acid"	C5H9NO4	WHUUTDBJXJRKMK-VKHMYHEASA-N
HMDB0000149	61.052763851	62.060040251	60.045487451	Ethanolamine	C2H7NO	HZAXFHJVJLSVMW-UHFFFAOYSA-N
HMDB0000151	272.177630012	273.184906412	271.170353612	Estradiol	C18H24O2	VOXZDWNPVJITMN-ZBRFXRBCSA-N
HMDB0000156	134.021523302	135.028799702	133.014246902	"L-Malic acid"	C4H6O5	BJEPYKJPYRNKOW-REOHCLBHSA-N
HMDB0000157	136.03851077	137.04578717	135.03123437	Hypoxanthine	C5H4N4O	FDGQSTZJBFJUBT-UHFFFAOYSA-N
HMDB0000158	181.073893223	182.081169623	180.066616823	L-Tyrosine	C9H11NO3	OUYCCCASQSFEME-QMMMGPOBSA-N
HMDB0000159	165.078978601	166.086255001	164.071702201	L-Phenylalanine	C9H11NO2	COLNVLDHVKWLRT-QMMMGPOBSA-N
HMDB0000161	89.047678473	90.054954873	88.040402073	L-Alanine	C3H7NO2	QNAYBMKLOCPYGJ-REOHCLBHSA-N
HMDB0000162	115.063328537	116.070604937	114.056052137	L-Proline	C5H9NO2	ONIBWKKTOPOVIA-BYPYZUCNSA-N
HMDB0000167	119.058243159	120.065519559	118.050966759	L-Threonine	C4H9NO3	AYFVYJQAPQTCCC-GBXIJSLDSA-N
HMDB0000168	132.053492132	133.060768532	131.046215732	L-Asparagine	C4H8N2O3	DCXYFEDJOCDNAF-REOHCLBHSA-N
HMDB0000169	180.063388116	181.070664516	179.056111716	D-Mannose	C6H12O6	WQZGKKKJIJFFOK-QTVWNMPRSA-N
HMDB0000172	131.094628665	132.101905065	130.087352265	L-Isoleucine	C6H13NO2	AGPKZVBTJJNPAG-WHFBIAKZSA-N
HMDB0000175	348.047099924	349.054376324	347.039823524	"Inosinic acid"	C10H13N4O8P	GRSZFWQUAKGDAV-KQYNXXCUSA-N
HMDB0000177	155.069476547	156.076752947	154.062200147	L-Histidine	C6H9N3O2	HNDVDQJCIGZPNO-YFKPBYRVSA-N
HMDB0000181	197.068807845	198.076084245	196.061531445	L-Dopa	C9H11NO4	WTDRDQBEARUVNC-LURJTMIESA-N
HMDB0000182	146.105527702	147.112804102	145.098251302	L-Lysine	C6H14N2O2	KDXKERNSBIXSRK-YFKPBYRVSA-N
HMDB0000187	105.042593095	106.049869495	104.035316695	L-Serine	C3H7NO3	MTCFGRXMJLQNBG-REOHCLBHSA-N
HMDB0000190	90.031694058	91.038970458	89.024417658	"L-Lactic acid"	C3H6O3	JVTAAEKCZFNVCJ-REOHCLBHSA-N
HMDB0000191	133.037507717	134.044784117	132.030231317	"L-Aspartic acid"	C4H7NO4	CKLJMWTZIZZHCS-REOHCLBHSA-N
HMDB0000192	240.023848262	241.031124662	239.016571862	L-Cystine	C6H12N2O4S2	LEVWYRKDKASIDU-IMJSIDKUSA-N
HMDB0000193	192.02700261	193.03427901	191.01972621	"Isocitric acid"	C6H8O7	ODBLHEXUDAPZAU-UHFFFAOYSA-N
HMDB0000195	268.080769514	269.088045914	267.073493114	Inosine	C10H12N4O5	UGQMRVRMYYASKQ-KQYNXXCUSA-N
HMDB0000197	175.063328537	176.070604937	174.056052137	"Indoleacetic acid"	C10H9NO2	SEOVTRFCIGRIMH-UHFFFAOYSA-N
HMDB0000201	203.115758031	204.123034431	202.108481631	L-Acetylcarnitine	C9H17NO4	RDHQFKQIGNGIED-MRVPVSSYSA-N
HMDB0000202	118.02660868	119.03388508	117.01933228	"Methylmalonic acid"	C4H6O4	ZIYVHBGGAOATLY-UHFFFAOYSA-N
HMDB0000207	282.255880332	283.263156732	281.248603932	"Oleic acid"	C18H34O2	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
HMDB0000208	146.021523302	147.028799702	145.014246902	"Oxoglutaric acid"	C5H6O5	KPGXRSRHYNQIFN-UHFFFAOYSA-N
HMDB0000209	136.0524295	137.0597059	135.0451531	"Phenylacetic acid"	C8H8O2	WLJVXDMOQOGPHL-UHFFFAOYSA-N
HMDB0000210	219.110672659	220.117949059	218.103396259	"Pantothenic acid"	C9H17NO5	GHOKWGTUZJEAQD-ZETCQYMHSA-N
HMDB0000211	180.063388116	181.070664516	179.056111716	myo-Inositol	C6H12O6	CDAISMWEOUEBRE-GPIVLXJGSA-N
HMDB0000214	132.089877638	133.097154038	131.082601238	Ornithine	C5H12N2O2	AHLPHDHHMVZTML-BYPYZUCNSA-N
HMDB0000216	169.073893223	170.081169623	168.066616823	Norepinephrine	C8H11NO3	SFLSHLFXELFNJZ-QMMMGPOBSA-N
HMDB0000220	256.240230268	257.247506668	255.232953868	"Palmitic acid"	C16H32O2	IPCSVZSSVZVIGE-UHFFFAOYSA-N
HMDB0000223	132.005873238	133.013149638	130.998596838	"Oxalacetic acid"	C4H4O5	KHPXUQMNIQBQEV-UHFFFAOYSA-N
HMDB0000224	141.019094261	142.026370661	140.011817861	O-Phosphoethanolamine	C2H8NO4P	SUHOOTKUPISOBE-UHFFFAOYSA-N
HMDB0000230	309.105981211	310.113257611	308.098704811	"N-Acetylneuraminic acid"	C11H19NO9	SQVRNKJHWKZAKO-PFQGKNLYSA-N
HMDB0000232	167.021857653	168.029134053	166.014581253	"Quinolinic acid"	C7H5NO4	GJAWHXHKYYXBSV-UHFFFAOYSA-N
HMDB0000234	288.20893014	289.21620654	287.20165374	Testosterone	C19H28O2	MUMGGOZAMZWBJJ-DYKIIFRCSA-N
HMDB0000235	265.112306876	266.119583276	264.105030476	Thiamine	C12H17N4OS	JZRWCGZRTZMZEH-UHFFFAOYSA-N
HMDB0000237	74.036779436	75.044055836	73.029503036	"Propionic acid"	C3H6O2	XBDQKXXYIPTUBI-UHFFFAOYSA-N
HMDB0000238	237.086189243	238.093465643	236.078912843	Sepiapterin	C9H11N5O3	VPVOXUSPXFPWBN-VKHMYHEASA-N
HMDB0000239	169.073893223	170.081169623	168.066616823	Pyridoxine	C8H11NO3	LXNHXLLTXMVWPM-UHFFFAOYSA-N
HMDB0000243	88.016043994	89.023320394	87.008767594	"Pyruvic acid"	C3H4O3	LCTONWCANYUPML-UHFFFAOYSA-N
HMDB0000244	376.138284392	377.145560792	375.131007992	Riboflavin	C17H20N4O6	AUNGANRZJHBGPY-SCRDCRAPSA-N
HMDB0000247	182.07903818	183.08631458	181.07176178	Sorbitol	C6H14O6	FBPFZTCFMRRESA-JGWLITMVSA-N
HMDB0000251	125.014663785	126.021940185	124.007387385	Taurine	C2H7NO3S	XOAAWQZATWQOTB-UHFFFAOYSA-N
HMDB0000253	316.240230268	317.247506668	315.232953868	Pregnenolone	C21H32O2	ORNBQBCIOKFOEO-QGVNFLHTSA-N
HMDB0000254	118.02660868	119.03388508	117.01933228	"Succinic acid"	C4H6O4	KDYFGRWQOYBRFD-UHFFFAOYSA-N
HMDB0000259	176.094963016	177.102239416	175.087686616	Serotonin	C10H12N2O	QZAYGJVTTNCVMB-UHFFFAOYSA-N
HMDB0000262	126.042927446	127.050203846	125.035651046	Thymine	C5H6N2O2	RWQNBRDOKXIBIV-UHFFFAOYSA-N
HMDB0000267	129.042593095	130.049869495	128.035316695	"Pyroglutamic acid"	C5H7NO3	ODHCTXKNWHHXJC-VKHMYHEASA-N
HMDB0000271	89.047678473	90.054954873	88.040402073	Sarcosine	C3H7NO2	FSYKKLYZXJSNPZ-UHFFFAOYSA-N
HMDB0000272	185.008923505	186.016199905	184.001647105	Phosphoserine	C3H8NO6P	BZQFBWGGLXLEPQ-REOHCLBHSA-N
HMDB0000273	242.090271568	243.097547968	241.082995168	Thymidine	C10H14N2O5	IQFYYKKMVGJFEH-XLPZGREQSA-N
HMDB0000283	150.05282343	151.06009983	149.04554703	D-Ribose	C5H10O5	HMFHBZSHGGEWLO-SOOFDHNKSA-N
HMDB0000289	168.028340014	169.035616414	167.021063614	"Uric acid"	C5H4N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-N
HMDB0000292	152.033425392	153.040701792	151.026148992	Xanthine	C5H4N4O2	LRFVTYWOQMYALW-UHFFFAOYSA-N
HMDB0000294	60.03236276	61.03963916	59.02508636	Urea	CH4N2O	XSQUKJJJFZCRTK-UHFFFAOYSA-N
HMDB0000296	244.069536126	245.076812526	243.062259726	Uridine	C9H12N2O6	DRTQHJPVMGBUCF-XVFCMESISA-N
HMDB0000300	112.027277382	113.034553782	111.020000982	Uracil	C4H4N2O2	ISAKRJDGNUQOIC-UHFFFAOYSA-N
HMDB0000317	132.07864425	133.08592065	131.07136785	"2-Hydroxy-3-methylpentanoic acid"	C6H12O3	RILPIWOPNGRASR-RFZPGFLSSA-N
HMDB0000318	170.057908808	171.065185208	169.050632408	3,4-Dihydroxyphenylglycol	C8H10O4	MTVWFVDWRVYDOR-UHFFFAOYSA-N
HMDB0000336	104.047344122	105.054620522	103.040067722	"(R)-3-Hydroxyisobutyric acid"	C4H8O3	DBXBTMSZEOQQDU-GSVOUGTGSA-N
HMDB0000337	120.042258744	121.049535144	119.034982344	"(S)-3,4-Dihydroxybutyric acid"	C4H8O4	DZAIOXUZHHTJKN-UHFFFAOYSA-N
HMDB0000357	104.047344122	105.054620522	103.040067722	"3-Hydroxybutyric acid"	C4H8O3	WHBMMWSBFZVSSR-UHFFFAOYSA-N
HMDB0000360	120.042258744	121.049535144	119.034982344	"2,4-Dihydroxybutanoic acid"	C4H8O4	UFYGCFHQAXXBCF-UHFFFAOYSA-N
HMDB0000379	206.042652674	207.049929074	205.035376274	"2-Methylcitric acid"	C7H10O7	YNOXCRMFGMSKIJ-UHFFFAOYSA-N
HMDB0000407	118.062994186	119.070270586	117.055717786	"2-Hydroxy-3-methylbutyric acid"	C5H10O3	NGEWQZIDQIYUNV-UHFFFAOYSA-N
HMDB0000428	148.037173366	149.044449766	147.029896966	"3-Hydroxyglutaric acid"	C5H8O5	ZQHYXNSQOIDNTL-UHFFFAOYSA-N
HMDB0000440	152.047344122	153.054620522	151.040067722	"3-Hydroxyphenylacetic acid"	C8H8O3	FVMDYYGIDFPZAX-UHFFFAOYSA-N
HMDB0000448	146.057908808	147.065185208	145.050632408	"Adipic acid"	C6H10O4	WNLRTRBMVRJNCN-UHFFFAOYSA-N
HMDB0000450	162.100442324	163.107718724	161.093165924	5-Hydroxylysine	C6H14N2O3	YSMODUONRAFBET-UHNVWZDZSA-N
HMDB0000452	103.063328537	104.070604937	102.056052137	"L-alpha-Aminobutyric acid"	C4H9NO2	QWCKQJZIFLGMSD-VKHMYHEASA-N
HMDB0000462	158.043990078	159.051266478	157.036713678	Allantoin	C4H6N4O3	POJWUDADGALRAB-UHFFFAOYSA-N
HMDB0000464	39.962591155	40.969867555	38.955314755	Calcium	Ca	BHPQYMZQTOCNFJ-UHFFFAOYSA-N
HMDB0000468	237.086189243	238.093465643	236.078912843	Biopterin	C9H11N5O3	LHQIJBMDNUYRAM-DZSWIPIPSA-N
HMDB0000472	220.08479226	221.09206866	219.07751586	5-Hydroxy-L-tryptophan	C11H12N2O3	LDCYZAJDBXYCGN-VIFPVBQESA-N
HMDB0000479	169.085126611	170.092403011	168.077850211	3-Methylhistidine	C7H11N3O2	JDHILDINMRGULE-LURJTMIESA-N
HMDB0000482	144.115029756	145.122306156	143.107753356	"Caprylic acid"	C8H16O2	WWZKQHOCKIZLMA-UHFFFAOYSA-N
HMDB0000491	130.062994186	131.070270586	129.055717786	"3-Methyl-2-oxovaleric acid"	C6H10O3	JVQYSWDUAOAHFM-UHFFFAOYSA-N
HMDB0000492	34.968852707	35.976129107	33.961576307	"Chloride ion"	Cl	VEXZGXHMUGYJMC-UHFFFAOYSA-M
HMDB0000500	138.031694053	139.038970453	137.024417653	"4-Hydroxybenzoic acid"	C7H6O3	FJKROLUGYXJWQN-UHFFFAOYSA-N
HMDB0000501	400.334130652	401.341407052	399.326854252	7-Ketocholesterol	C27H44O2	YIKKMWSQVKJCOP-QJFKPLHKSA-N
HMDB0000508	152.068473494	153.075749894	151.061197094	Ribitol	C5H12O5	HEBKCHPVOIAQTA-ZXFHETKHSA-N
HMDB0000517	174.111675712	175.118952112	173.104399312	L-Arginine	C6H14N4O2	ODKSFYDXXFIFQN-BYPYZUCNSA-N
HMDB0000522	144.042258744	145.049535144	143.034982344	"3-Methylglutaconic acid"	C6H8O4	WKRBKYFIJPGYQC-DUXPYHPUSA-N
HMDB0000531	118.062994186	119.070270586	117.055717786	"3-Hydroxyvaleric acid"	C5H10O3	REKYPYSUBKSCAT-UHFFFAOYSA-N
HMDB0000535	116.083729628	117.091006028	115.076453228	"Caproic acid"	C6H12O2	FUZZWVXGSFPDMH-UHFFFAOYSA-N
HMDB0000538	506.995745159	508.003021559	505.988468759	"Adenosine triphosphate"	C10H16N5O13P3	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
HMDB0000547	23.985041898	24.992318298	22.977765498	Magnesium	Mg	JLVVSXFLKOJNIY-UHFFFAOYSA-N
HMDB0000557	131.094628665	132.101905065	130.087352265	L-Alloisoleucine	C6H13NO2	AGPKZVBTJJNPAG-UHNVWZDZSA-N
HMDB0000562	113.058911861	114.066188261	112.051635461	Creatinine	C4H7N3O	DDRJAANPRJIHGJ-UHFFFAOYSA-N
HMDB0000568	152.068473494	153.075749894	151.061197094	D-Arabitol	C5H12O5	HEBKCHPVOIAQTA-QWWZWVQMSA-N
HMDB0000574	121.019749163	122.027025563	120.012472763	L-Cysteine	C3H7NO2S	XUJNEKJLAYXESH-REOHCLBHSA-N
HMDB0000586	38.963706861	39.970983261	37.956430461	Potassium	K	NPYPAHLBTDXSSS-UHFFFAOYSA-N
HMDB0000588	22.989769675	23.997046075	21.982493275	Sodium	Na	FKNQFGJONOIPTF-UHFFFAOYSA-N
HMDB0000595	62.00039393	63.00767033	60.99311753	"Hydrogen carbonate"	CH2O3	BVKZGUZCCUSVTD-UHFFFAOYSA-N
HMDB0000599	51.940511904	52.947788304	50.933235504	Chromium	Cr	BFGKITSFLPAWGI-UHFFFAOYSA-N
HMDB0000606	148.037173366	149.044449766	147.029896966	"D-2-Hydroxyglutaric acid"	C5H8O5	HWXBTNAVRSUOJR-GSVOUGTGSA-N
HMDB0000607	1355.575230332	1356.582506732	1354.567953932	Cyanocobalamin	C63H89CoN14O14P	SEKGMJVHSBBHRD-WZHZPDAFSA-M
HMDB0000608	58.933200194	59.940476594	57.925923794	Cobalt	Co	XLJKHNWPARRRJB-UHFFFAOYSA-N
HMDB0000613	136.037173366	137.044449766	135.029896966	"Erythronic acid"	C4H8O5	JPIJQSOTBSSVTP-PWNYCUMCSA-N
HMDB0000622	132.042258744	133.049535144	131.034982344	"Ethylmalonic acid"	C5H8O4	UKFXDFUAPNAMPJ-UHFFFAOYSA-N
HMDB0000638	200.177630012	201.184906412	199.170353612	"Dodecanoic acid"	C12H24O2	POULHZVOKOAJMA-UHFFFAOYSA-N
HMDB0000641	146.069142196	147.076418596	145.061865796	L-Glutamine	C5H10N2O3	ZDXPYRJPNDTMRX-VKHMYHEASA-N
HMDB0000646	150.05282343	151.06009983	149.04554703	L-Arabinose	C5H10O5	SRBFZHDQGSBBOR-HWQSCIPKSA-N
HMDB0000657	62.929601079	63.936877479	61.922324679	Copper	Cu	JPVYNHNXODAKFH-UHFFFAOYSA-N
HMDB0000660	180.063388116	181.070664516	179.056111716	D-Fructose	C6H12O6	RFSUNEUAIZKAJO-ARQDHWQXSA-N
HMDB0000661	132.042258744	133.049535144	131.034982344	"Glutaric acid"	C5H8O4	JFCQEDHGNNZCLN-UHFFFAOYSA-N
HMDB0000670	188.127325776	189.134602176	187.120049376	Homo-L-arginine	C7H16N4O2	QUOGESRFPZDMMT-YFKPBYRVSA-N
HMDB0000673	280.240230268	281.247506668	279.232953868	"Linoleic acid"	C18H32O2	OYHQOLUKZRVURQ-HZJYTTRNSA-N
HMDB0000675	253.80893684	254.81621324	252.80166044	Iodine	I2	PNDPGZBMCMUPRI-UHFFFAOYSA-N
HMDB0000676	268.05514839	269.06242479	267.04787199	L-Homocystine	C8H16N2O4S2	ZTVZLYBCZNMWCF-ZBHICJROSA-N
HMDB0000684	208.08479226	209.09206866	207.07751586	L-Kynurenine	C10H12N2O3	YGPSJZOEDVAXAB-QMMMGPOBSA-N
HMDB0000687	131.094628665	132.101905065	130.087352265	L-Leucine	C6H13NO2	ROHFNLRQFUQHCH-YFKPBYRVSA-N
HMDB0000691	104.010958616	105.018235016	103.003682216	"Malonic acid"	C3H4O4	OFOBLEOULBTSOW-UHFFFAOYSA-N
HMDB0000692	55.934942133	56.942218533	54.927665733	Fe2+	Fe	CWYNVVGOOAEACU-UHFFFAOYSA-N
HMDB0000694	148.037173366	149.044449766	147.029896966	"L-2-Hydroxyglutaric acid"	C5H8O5	HWXBTNAVRSUOJR-VKHMYHEASA-N
HMDB0000695	130.062994186	131.070270586	129.055717786	Ketoleucine	C6H10O3	BKAJNAXTPSGJCU-UHFFFAOYSA-N
HMDB0000696	149.051049291	150.058325691	148.043772891	L-Methionine	C5H11NO2S	FFEARJCKVFRZRR-BYPYZUCNSA-N
HMDB0000700	90.031694058	91.038970458	89.024417658	"Hydroxypropionic acid"	C3H6O3	ALRHLSYJTWAHJZ-UHFFFAOYSA-N
HMDB0000710	104.047344122	105.054620522	103.040067722	"4-Hydroxybutyric acid"	C4H8O3	SJZRECIVHVDYJC-UHFFFAOYSA-N
HMDB0000714	179.058243159	180.065519559	178.050966759	"Hippuric acid"	C9H9NO3	QIAFMBKCNZACKA-UHFFFAOYSA-N
HMDB0000715	189.042593095	190.049869495	188.035316695	"Kynurenic acid"	C10H7NO3	HCZHHEIFKROPDY-UHFFFAOYSA-N
HMDB0000718	102.068079564	103.075355964	101.060803164	"Isovaleric acid"	C5H10O2	GWYFCOCPABKNJV-UHFFFAOYSA-N
HMDB0000721	172.08479226	173.09206866	171.07751586	Glycylproline	C7H12N2O3	KZNQNBZMBZJQJO-UHFFFAOYSA-N
HMDB0000725	131.058243159	132.065519559	130.050966759	4-Hydroxyproline	C5H9NO3	PMMYEEVYMWASQN-DMTCNVIQSA-N
HMDB0000742	135.035399227	136.042675627	134.028122827	Homocysteine	C4H9NO2S	FFFHZYDWPBMWHY-UHFFFAOYSA-N
HMDB0000744	134.021523302	135.028799702	133.014246902	"Malic acid"	C4H6O5	BJEPYKJPYRNKOW-UHFFFAOYSA-N
HMDB0000745	240.122240398	241.129516798	239.114963998	Homocarnosine	C10H16N4O3	CCLQKVKJOGVQLU-QMMMGPOBSA-N
HMDB0000746	132.07864425	133.08592065	131.07136785	"Hydroxyisocaproic acid"	C6H12O3	LVRFTAZAXQPQHI-YFKPBYRVSA-N
HMDB0000751	150.05282343	151.06009983	149.04554703	L-Threo-2-pentulose	C5H10O5	ZAQJHHRNXZUBTE-WVZVXSGGSA-N
HMDB0000754	118.062994186	119.070270586	117.055717786	"3-Hydroxyisovaleric acid"	C5H10O3	AXFYFNCPONWUHW-UHFFFAOYSA-N
HMDB0000755	182.057908808	183.065185208	181.050632408	"Hydroxyphenyllactic acid"	C9H10O4	JVGVDSSUAVXRDY-UHFFFAOYSA-N
HMDB0000763	191.058243159	192.065519559	190.050966759	"5-Hydroxyindoleacetic acid"	C10H9NO3	DUUGKQCEGZLZNO-UHFFFAOYSA-N
HMDB0000765	182.07903818	183.08631458	181.07176178	Mannitol	C6H14O6	FBPFZTCFMRRESA-KVTDHHQDSA-N
HMDB0000784	188.104859	189.1121354	187.0975826	"Azelaic acid"	C9H16O4	BDJRBEYXGGNYIS-UHFFFAOYSA-N
HMDB0000787	241.117489371	242.124765771	240.110212971	Sapropterin	C9H15N5O3	FNKQXYHWGSIFBK-BYAPIUGTSA-N
HMDB0000797	454.073708604	455.080985004	453.066432204	SAICAR	C13H19N4O12P	NAQGHJTUZRHGAC-ZZZDFHIKSA-N
HMDB0000806	228.20893014	229.21620654	227.20165374	"Myristic acid"	C14H28O2	TUNFSRHWOTWDNC-UHFFFAOYSA-N
HMDB0000812	175.048072403	176.055348803	174.040796003	"N-Acetyl-L-aspartic acid"	C6H9NO5	OTCCIMWXFLJLIA-BYPYZUCNSA-N
HMDB0000819	183.089543287	184.096819687	182.082266887	Normetanephrine	C9H13NO3	YNYAYWLBAHXHLL-UHFFFAOYSA-N
HMDB0000824	217.131408101	218.138684501	216.124131701	Propionylcarnitine	C10H19NO4	UFAHZIUFPNSHSL-UHFFFAOYSA-N
HMDB0000827	284.271530396	285.278806796	283.264253996	"Stearic acid"	C18H36O2	QIQXTHQIDYTFRH-UHFFFAOYSA-N
HMDB0000830	267.095416525	268.102692925	266.088140125	"Neuraminic acid"	C9H17NO8	CERZMXAJYMMUDR-YOQZMRDMSA-N
HMDB0000845	253.081103865	254.088380265	252.073827465	Neopterin	C9H11N5O4	BMQYVXCPAOLZOK-UHFFFAOYSA-N
HMDB0000863	60.057514878	61.064791278	59.050238478	"Isopropyl alcohol"	C3H8O	KFZMGEQAYNKOFK-UHFFFAOYSA-N
HMDB0000870	111.079647303	112.086923703	110.072370903	Histamine	C5H9N3	NTYJJOPFIAHURM-UHFFFAOYSA-N
HMDB0000883	117.078978601	118.086255001	116.071702201	L-Valine	C5H11NO2	KZSNJWFQEVHDMF-BYPYZUCNSA-N
HMDB0000893	174.089208936	175.096485336	173.081932536	"Suberic acid"	C8H14O4	TYFQFVWCELRYAO-UHFFFAOYSA-N
HMDB0000895	146.118103761	147.125380161	145.110827361	"Acetylcholine "	C7H16NO2	OIPILFWXSMYKGL-UHFFFAOYSA-N
HMDB0000898	125.095297367	126.102573767	124.088020967	1-Methylhistamine	C6H11N3	FHQDWPCFSJMNCT-UHFFFAOYSA-N
HMDB0000904	175.095691297	176.102967697	174.088414897	Citrulline	C6H13N3O3	RHGKLRLOHDJJDR-BYPYZUCNSA-N
HMDB0000906	59.073499293	60.080775693	58.066222893	Trimethylamine	C3H9N	GETQZCLCWQTVFV-UHFFFAOYSA-N
HMDB0000912	383.107712545	384.114988945	382.100436145	Succinyladenosine	C14H17N5O8	VKGZCEJTCKHMRL-VWJPMABRSA-N
HMDB0000929	204.089877638	205.097154038	203.082601238	L-Tryptophan	C11H12N2O2	QIVBCDIJIAJPQS-VIFPVBQESA-N
HMDB0000939	384.12158847	385.12886487	383.11431207	S-Adenosylhomocysteine	C14H20N6O5S	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
HMDB0000990	44.02621475	45.03349115	43.01893835	Acetaldehyde	C2H4O	IKHGUXGNUITLKF-UHFFFAOYSA-N
HMDB0000996	153.009578407	154.016854807	152.002302007	3-Sulfinoalanine	C3H7NO4S	WVMUCBHSEHBMKA-REOHCLBHSA-N
HMDB0001035	1045.534514801	1046.541791201	1044.527238401	"Angiotensin II"	C50H71N13O12	CZGUSIXMZVURDU-JZXHSEFVSA-N
HMDB0001043	304.240230268	305.247506668	303.232953868	"Arachidonic acid"	C20H32O2	YZXBAPSDXZZRGB-DOFZRALJSA-N
HMDB0001046	176.094963016	177.102239416	175.087686616	Cotinine	C10H12N2O	UIKROCXWUNQSPJ-UHFFFAOYSA-N
HMDB0001067	304.090665498	305.097941898	303.083389098	"N-Acetylaspartylglutamic acid"	C11H16N2O8	OPVPGKGADVGKTG-UHFFFAOYSA-N
HMDB0001085	336.230059512	337.237335912	335.222783112	"Leukotriene B4"	C20H32O4	VNYSSYRCGWBHLG-AMOLWHMGSA-N
HMDB0001123	137.047678473	138.054954873	136.040402073	"2-Aminobenzoic acid"	C7H7NO2	RWZYAGGXGHYGMB-UHFFFAOYSA-N
HMDB0001139	354.240624198	355.247900598	353.233347798	"Prostaglandin F2a"	C20H34O5	PXGPLTODNUVGFL-UAAPODJFSA-N
HMDB0001185	399.145063566	400.152339966	398.137787166	S-Adenosylmethionine	C15H23N6O5S	MEFKEPWMEQBLKI-AIRLBKTGSA-O
HMDB0001189	179.094628665	180.101905065	178.087352265	2(N)-Methyl-norsalsolinol	C10H13NO2	WETXYFNVBDLWIW-UHFFFAOYSA-N
HMDB0001198	625.303300807	626.310577207	624.296024407	"Leukotriene C4"	C30H47N3O9S	GWNVDXQDILPJIG-NXOLIXFESA-N
HMDB0001201	443.024329371	444.031605771	442.017052971	"Guanosine diphosphate"	C10H15N5O11P2	QGWNDRXFNXRZMB-UUOKFMHZSA-N
HMDB0001220	352.224974134	353.232250534	351.217697734	"Prostaglandin E2"	C20H32O5	XEYBRNLFEZDVAW-ARSRFYASSA-N
HMDB0001247	26.981538441	27.988814841	25.974262041	Aluminum	Al	XAGFODPZIPBFFR-UHFFFAOYSA-N
HMDB0001256	202.215746852	203.223023252	201.208470452	Spermine	C10H26N4	PFNFFQXMRSDOHW-UHFFFAOYSA-N
HMDB0001257	145.157897623	146.165174023	144.150621223	Spermidine	C7H19N3	ATHGHQPFGPMSJY-UHFFFAOYSA-N
HMDB0001259	102.031694058	103.038970458	101.024417658	"Succinic acid semialdehyde"	C4H6O3	UIUJIQZEACWQSV-UHFFFAOYSA-N
HMDB0001273	522.990659781	523.997936181	521.983383381	"Guanosine triphosphate"	C10H16N5O14P3	XKMLYUALXHKNFT-UUOKFMHZSA-N
HMDB0001302	97.905407846	98.912684246	96.898131446	Molybdenum	Mo	MMVYPOCJESWGTC-UHFFFAOYSA-N
HMDB0001310	89.047678473	90.054954873	88.040402073	D-Alanine	C3H7NO2	QNAYBMKLOCPYGJ-UWTATZPHSA-N
HMDB0001311	90.031694058	91.038970458	89.024417658	"D-Lactic acid"	C3H6O3	JVTAAEKCZFNVCJ-UWTATZPHSA-N
HMDB0001314	345.047434275	346.054710675	344.040157875	"Cyclic GMP"	C10H12N5O7P	ZOOGRGPOEVQQDX-UUOKFMHZSA-N
HMDB0001315	30.973761512	31.981037912	29.966485112	Phosphorus	P	OAICVXFJPJFONN-UHFFFAOYSA-N
HMDB0001325	188.152477894	189.159754294	187.145201494	N6,N6,N6-Trimethyl-L-lysine	C9H20N2O2	MXNRLFUSFKVQSK-QMMMGPOBSA-N
HMDB0001327	84.911789341	85.919065741	83.904512941	Rubidium	Rb	NCCSSGKUIKYAJD-UHFFFAOYSA-N
HMDB0001333	54.938049636	55.945326036	53.930773236	Manganese	Mn	WAEMQWOKJMHJLA-UHFFFAOYSA-N
HMDB0001336	168.042258744	169.049535144	167.034982344	"3,4-Dihydroxybenzeneacetic acid"	C8H8O4	CFFZDZCDUFSOFZ-UHFFFAOYSA-N
HMDB0001341	427.029414749	428.036691149	426.022138349	ADP	C10H15N5O10P2	XTWYTFMLZFPYCI-KQYNXXCUSA-N
HMDB0001348	731.606699942	732.613976342	730.599423542	SM(d18:1/18:0)	C41H84N2O6P	LKQLRGMMMAHREN-YJFXYUILSA-O
HMDB0001349	79.916521828	80.923798228	78.909245428	Selenium	Se	MFSBVGSNNPNWMD-UHFFFAOYSA-N
HMDB0001355	291.033029765	292.040306165	290.025753365	Parathion	C10H14NO5PS	LCCNCVORNKJIRZ-UHFFFAOYSA-N
HMDB0001372	425.044967696	426.052244096	424.037691296	"Thiamine pyrophosphate"	C12H19N4O7P2S	AYEKOFBPNLCAJY-UHFFFAOYSA-O
HMDB0001389	232.121177766	233.128454166	231.113901366	Melatonin	C13H16N2O2	DRLFMBDRBRZALE-UHFFFAOYSA-N
HMDB0001396	459.186631567	460.193907967	458.179355167	"5-Methyltetrahydrofolic acid"	C20H25N7O6	ZNOVTXRBGFNYRX-ZGTCLIOFSA-N
HMDB0001403	352.224974134	353.232250534	351.217697734	"Prostaglandin D2"	C20H32O5	BHMBVRSPMRCCGG-OUTUXVNYSA-N
HMDB0001414	88.100048394	89.107324794	87.092771994	Putrescine	C4H12N2	KIDHWZJUCRJVML-UHFFFAOYSA-N
HMDB0001419	402.349780716	403.357057116	401.342504316	24-Hydroxycholesterol	C27H46O2	IOWMKBFJCNLRTC-XWXSNNQWSA-N
HMDB0001431	168.089877638	169.097154038	167.082601238	Pyridoxamine	C8H12N2O2	NHZMQXZHNVQTQA-UHFFFAOYSA-N
HMDB0001432	130.121846468	131.129122868	129.114570068	Agmatine	C5H14N4	QYPPJABKJHAVHS-UHFFFAOYSA-N
HMDB0001434	211.084457909	212.091734309	210.077181509	3-Methoxytyrosine	C10H13NO4	PFDUUKDQEHURQC-UHFFFAOYSA-N
HMDB0001449	318.255880332	319.263156732	317.248603932	Allopregnanolone	C21H34O2	AURFZBICLPNKBZ-SYBPFIFISA-N
HMDB0001452	352.224974134	353.232250534	351.217697734	"Thromboxane A2"	C20H32O5	DSNBHJFQCNUKMA-SCKDECHMSA-N
HMDB0001453	57.975144695	58.982421095	56.967868295	Thiocyanate	CNS	ZMZDMBWJUHKJPS-UHFFFAOYSA-M
HMDB0001475	89.904703679	90.911980079	88.897427279	Zirconium	Zr	GBNDTYKAOXLLID-UHFFFAOYSA-N
HMDB0001478	71.949056008	72.956332408	70.941779608	Gallium	GaH3	PHMDYZQXPPOZDG-UHFFFAOYSA-N
HMDB0001488	123.032028409	124.039304809	122.024752009	"Nicotinic acid"	C6H5NO2	PVNIIMVLHYAWGP-UHFFFAOYSA-N
HMDB0001490	184.073558872	185.080835272	183.066282472	Vanylglycol	C9H12O4	FBWPWWWZWKPJFL-UHFFFAOYSA-N
HMDB0001491	247.024573569	248.031849969	246.017297169	"Pyridoxal 5'-phosphate"	C8H10NO6P	NGVDGCNFYWLIFO-UHFFFAOYSA-N
HMDB0001496	402.349780716	403.357057116	401.342504316	7a-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-AWBHSAGMSA-N
HMDB0001509	352.224974134	353.232250534	351.217697734	"20-Hydroxy-leukotriene B4"	C20H32O5	PTJFJXLGRSTECQ-PSPARDEHSA-N
HMDB0001522	73.063997239	74.071273639	72.056720839	Methylguanidine	C2H7N3	CHJJGSNFBQVOTG-UHFFFAOYSA-N
HMDB0001539	202.14297584	203.15025224	201.13569944	"Asymmetric dimethylarginine"	C8H18N4O2	YDGMGEXADBMOMJ-LURJTMIESA-N
HMDB0001545	167.058243159	168.065519559	166.050966759	Pyridoxal	C8H9NO3	RADKZDMFGJYCBB-UHFFFAOYSA-N
HMDB0001565	184.073869485	185.081145885	183.066593085	Phosphorylcholine	C5H15NO4P	YHHSONZFOIEMCP-UHFFFAOYSA-O
HMDB0001644	150.05282343	151.06009983	149.04554703	D-Xylulose	C5H10O5	ZAQJHHRNXZUBTE-WUJLRWPWSA-N
HMDB0001659	58.041864814	59.049141214	57.034588414	Acetone	C3H6O	CSCPPACGZOOCGX-UHFFFAOYSA-N
HMDB0001830	314.224580204	315.231856604	313.217303804	Progesterone	C21H30O2	RJKFOVLPORLFTN-LEKSSAKUSA-N
HMDB0001842	59.048347175	60.055623575	58.041070775	Guanidine	CH5N3	ZRALSGWEFCBTJO-UHFFFAOYSA-N
HMDB0001847	194.080375584	195.087651984	193.073099184	Caffeine	C8H10N4O2	RYYVLZVUVIJVGH-UHFFFAOYSA-N
HMDB0001851	152.068473494	153.075749894	151.061197094	L-Arabitol	C5H12O5	HEBKCHPVOIAQTA-IMJSIDKUSA-N
HMDB0001855	177.078978601	178.086255001	176.071702201	5-Hydroxytryptophol	C10H11NO2	KQROHCSYOGBQGJ-UHFFFAOYSA-N
HMDB0001859	151.063328537	152.070604937	150.056052137	Acetaminophen	C8H9NO2	RZVAJINKPMORJF-UHFFFAOYSA-N
HMDB0001860	180.06472552	181.07200192	179.05744912	Paraxanthine	C7H8N4O2	QUNWUDVFRNGTCO-UHFFFAOYSA-N
HMDB0001873	88.0524295	89.0597059	87.0451531	"Isobutyric acid"	C4H8O2	KQNPFQTWMSNSAP-UHFFFAOYSA-N
HMDB0001875	32.02621475	33.03349115	31.01893835	Methanol	CH4O	OKKJLVBELUTLKV-UHFFFAOYSA-N
HMDB0001881	76.0524295	77.0597059	75.0451531	"Propylene glycol"	C3H8O2	DNIAPMSPPWPWGF-UHFFFAOYSA-N
HMDB0001889	180.06472552	181.07200192	179.05744912	Theophylline	C7H8N4O2	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
HMDB0001893	430.381080844	431.388357244	429.373804444	alpha-Tocopherol	C29H50O2	GVJHHUAWPYXKBD-IEOSBIPESA-N
HMDB0001896	191.094628665	192.101905065	190.087352265	5-Methoxytryptophol	C11H13NO2	QLWKTGDEPLRFAT-UHFFFAOYSA-N
HMDB0001897	1346.728146002	1347.735422402	1345.720869602	"Substance P"	C63H98N18O13S	ADNPLDHMAVUMIW-SGTHPBLKSA-N
HMDB0001904	226.05897144	227.06624784	225.05169504	3-Nitrotyrosine	C9H10N2O5	FBTSQILOGYXGMD-LURJTMIESA-N
HMDB0001920	271.193614427	272.200890827	270.186338027	Dextromethorphan	C18H25NO	MKXZASYAUGDDCJ-CGTJXYLNSA-N
HMDB0001925	206.13067982	207.13795622	205.12340342	Ibuprofen	C13H18O2	HEFNNWSXXWATRW-UHFFFAOYSA-N
HMDB0001929	361.143784348	362.151060748	360.136507948	Levofloxacin	C18H20FN3O4	GSDSWSVVBLHKDQ-JTQLQIEISA-N
HMDB0001959	231.158291553	232.165567953	230.151015153	Gamma-Aminobutyryl-lysine	C10H21N3O3	OCBQYJFUZHJRIU-UHFFFAOYSA-N
HMDB0001960	123.933496699	124.940773099	122.926220299	Tin	H4Sn	PXQLTWWGPFDWNT-UHFFFAOYSA-N
HMDB0001966	47.947947053	48.955223453	46.940670653	Titanium	Ti	LCKIEQZJEYYRIY-UHFFFAOYSA-N
HMDB0001980	1055.431705989	1056.438982389	1054.424429589	Vasopressin	C46H65N13O12S2	BJFIDCADFRDPIO-ZCCHBGLBSA-N
HMDB0001989	183.950932553	184.958208953	182.943656153	Tungsten	W	YFGRPIXHCIXTLM-UHFFFAOYSA-N
HMDB0002013	231.14705816	232.15433456	230.13978176	Butyrylcarnitine	C11H21NO4	QWYFHHGCZUCMBN-SECBINFHSA-N
HMDB0002017	121.089149357	122.096425757	120.081872957	1-Phenylethylamine	C8H11N	RQEUFEKYXDPUSK-UHFFFAOYSA-N
HMDB0002024	126.042927446	127.050203846	125.035651046	"Imidazoleacetic acid"	C5H6N2O2	PRJKNHOMHKJCEJ-UHFFFAOYSA-N
HMDB0002027	384.33921603	385.34649243	383.33193963	8-Dehydrocholesterol	C27H44O	VUKORTMHZDZZFR-BXAZICILSA-N
HMDB0002031	146.069142196	147.076418596	145.061865796	"Ureidoisobutyric acid"	C5H10N2O3	PHENTZNALBMCQD-UHFFFAOYSA-N
HMDB0002032	167.044324429	168.051600829	166.037048029	8-Hydroxyguanine	C5H5N5O2	CLGFIVUFZRGQRP-UHFFFAOYSA-N
HMDB0002038	160.121177766	161.128454166	159.113901366	N(6)-Methyllysine	C7H16N2O2	PQNASZJZHFPQLE-LURJTMIESA-N
HMDB0002044	299.086583173	300.093859573	298.079306773	8-Hydroxyguanosine	C10H13N5O6	FPGSEBKFEJEOSA-UMMCILCDSA-N
HMDB0002061				"Hyaluronic acid"	(C14H21NO11)nH2O	LJKKEBYAXYCTNF-GIXQJHCPSA-N
HMDB0002100	299.282429433	300.289705833	298.275153033	Palmitoylethanolamide	C18H37NO2	HXYVTAGFYLMHSO-UHFFFAOYSA-N
HMDB0002103	402.349780716	403.357057116	401.342504316	27-Hydroxycholesterol	C27H46O2	FYHRJWMENCALJY-YSQMORBQSA-N
HMDB0002111	18.010564686	19.017841086	17.003288286	Water	H2O	XLYOFNOQVPJJNP-UHFFFAOYSA-N
HMDB0002151	78.013935504	79.021211904	77.006659104	"Dimethyl sulfoxide"	C2H6OS	IAZDPXIOMUYVGZ-UHFFFAOYSA-N
HMDB0002174	1328.563777	1329.5710534	1327.5565006	Cobalamin	C62H88CoN13O14P	NSLAUEAQDBERRV-DSRCUDDDSA-L
HMDB0002175	27.976926533	28.984202933	26.969650133	Silicon	Si	RWMKKWXZFRMVPB-UHFFFAOYSA-N
HMDB0002179	62.995642896	64.002919296	61.988366496	Peroxynitrite	HNO3	CMFNMSMUKZHDEY-UHFFFAOYSA-N
HMDB0002183	328.240230268	329.247506668	327.232953868	"Docosahexaenoic acid"	C22H32O2	MBMBGCFOFBJSGT-KUBAVDMBSA-N
HMDB0002200	439.239244469	440.246520869	438.231968069	"Leukotriene E4"	C23H37NO5S	OTZRAYGBFWZKMX-FRFVZSDQSA-N
HMDB0002243	123.032028409	124.039304809	122.024752009	"Picolinic acid"	C6H5NO2	SIOXPEMLGUPBBT-UHFFFAOYSA-N
HMDB0002265	338.245709576	339.252985976	337.238433176	14,15-DiHETrE	C20H34O4	SYAWGTIVOGUZMM-ILYOTBPNSA-N
HMDB0002274	1343.587806391	1344.595082791	1342.580529991	Methylcobalamin	C63H91CoN13O14P	JEWJRMKHSMTXPP-WZHZPDAFSA-L
HMDB0002283	320.23514489	321.24242129	319.22786849	14R,15S-EpETrE	C20H32O3	JBSCUHKPLGKXKH-LLZJRKGESA-N
HMDB0002290	74.921596417	75.928872817	73.914320017	Arsenic	As	LULLIKNODDLMDQ-UHFFFAOYSA-N
HMDB0002303	62.019020882	63.026297282	61.011744482	Dimethylsulfide	C2H6S	QMMFVYPAHWMCMS-UHFFFAOYSA-N
HMDB0002311	338.245709576	339.252985976	337.238433176	8,9-DiHETrE	C20H34O4	DCJBINATHQHPKO-TYAUOURKSA-N
HMDB0002314	338.245709576	339.252985976	337.238433176	11,12-DiHETrE	C20H34O4	LRPPQRCHCPFBPE-KROJNAHFSA-N
HMDB0002386	11.009305466	12.016581866	10.002029066	Boron	B	FRWDHMWMHYXNLW-UHFFFAOYSA-N
HMDB0002387	9.012182135	10.019458535	8.004905735	Beryllium	Be	PWOSZCQLSAMRQW-UHFFFAOYSA-N
HMDB0002457	57.935347922	58.942624322	56.928071522	Nickel	Ni	VEQPNABPJHWNSG-UHFFFAOYSA-N
HMDB0002500	78.918337647	79.925614047	77.911061247	Bromide	Br	CPELXLSAUQHCOX-UHFFFAOYSA-M
HMDB0002503	50.943963675	51.951240075	49.936687275	Vanadium	V	KOKKJWHERHSKEB-UHFFFAOYSA-N
HMDB0002659	106.90509302	107.91236942	105.89781662	Silver	Ag	FOIXSVOLVBLSDH-UHFFFAOYSA-N
HMDB0002666	344.070812254	345.078088654	343.063535854	"Thiamine monophosphate"	C12H17N4O4PS	HZSAJDVWZRBGIF-UHFFFAOYSA-N
HMDB0002712	164.068473494	165.075749894	163.061197094	1,5-Anhydrosorbitol	C6H12O5	MPCAJMNYNOGXPB-SLPGGIOYSA-N
HMDB0002786	47.000728281	48.008004681	45.993451881	Nitrite	HNO2	IOVCWXUNBOPUCH-UHFFFAOYSA-N
HMDB0002820	140.05857751	141.06585391	139.05130111	"Methylimidazoleacetic acid"	C6H8N2O2	ZHCKPJGJQOPTLB-UHFFFAOYSA-N
HMDB0002825	180.06472552	181.07200192	179.05744912	Theobromine	C7H8N4O2	YAPQBXQYLJRXSA-UHFFFAOYSA-N
HMDB0002865	1006.436457016	1007.443733416	1005.429180616	Oxytocin	C43H66N12O12S2	XNOPRXBHLZRZKH-MQYCRUOZSA-N
HMDB0002878	61.987817871	62.995094271	60.980541471	Nitrate	NO3	NHNBFGGVMKEFGY-UHFFFAOYSA-N
HMDB0002886	370.23553882	371.24281522	369.22826242	"6-Keto-prostaglandin F1a"	C20H34O6	KFGOFTHODYBSGM-ZUNNJUQCSA-N
HMDB0002917	152.068473494	153.075749894	151.061197094	D-Xylitol	C5H12O5	HEBKCHPVOIAQTA-NGQZWQHPSA-N
HMDB0002961	290.224580204	291.231856604	289.217303804	Dihydrotestosterone	C19H30O2	NVKAWKQGWWIWPM-ABEVXSGRSA-N
HMDB0002994	122.057908808	123.065185208	121.050632408	Erythritol	C4H10O4	UNXHWFMMPAWVPI-ZXZARUISSA-N
HMDB0003080	496.26070819	497.26798459	495.25343179	"Leukotriene D4"	C25H40N2O6S	YEESKJGWJFYOOK-IJHYULJSSA-N
HMDB0003157	175.059305791	176.066582191	174.052029391	"Guanidinosuccinic acid"	C5H9N3O4	VVHOUVWJCQOYGG-REOHCLBHSA-N
HMDB0003208	296.307915902	297.315192302	295.300639502	Thromboxane	C20H40O	RZWIIPASKMUIAC-VQTJNVASSA-N
HMDB0003229	254.224580204	255.231856604	253.217303804	"Palmitoleic acid"	C16H30O2	SECPZKHBENQXJG-FPLPWBNLSA-N
HMDB0003252	370.23553882	371.24281522	369.22826242	"Thromboxane B2"	C20H34O6	XNRNNGPBEPRNAR-JQBLCGNGSA-N
HMDB0003332	264.030373428	265.037649828	263.023097028	"3-Methoxy-4-Hydroxyphenylglycol sulfate"	C9H12O7S	SBKADJXSGGTEPN-UHFFFAOYSA-N
HMDB0003337	612.151961898	613.159238298	611.144685498	"Oxidized glutathione"	C20H32N6O12S2	YPZRWBKMTBYPTK-UHFFFAOYSA-N
HMDB0003366	58.041864814	59.049141214	57.034588414	Propanal	C3H6O	NBBJYMSMWIIQGU-UHFFFAOYSA-N
HMDB0003378	29.997988627	31.005265027	28.990712227	"Nitric oxide"	NO	MWUXSHHQAYIFBG-UHFFFAOYSA-N
HMDB0003379	257.909555916	258.916832316	256.902279516	Triphosphate	H5O10P3	UNXRWKVEANCORM-UHFFFAOYSA-N
HMDB0003406	105.042593095	106.049869495	104.035316695	D-Serine	C3H7NO3	MTCFGRXMJLQNBG-UWTATZPHSA-N
HMDB0003464	145.085126611	146.092403011	144.077850211	"4-Guanidinobutanoic acid"	C5H11N3O2	TUHVEAJXIMEOSA-UHFFFAOYSA-N
HMDB0003625	201.970625604	202.977902004	200.963349204	Mercury	Hg	BQPIGGFYSBELGY-UHFFFAOYSA-N
HMDB0003626	193.110278729	194.117555129	192.103002329	(R)-N-Methylsalsolinol	C11H15NO2	RKMGOUZXGHZLBJ-SSDOTTSWSA-N
HMDB0003638	113.903358121	114.910634521	112.896081721	Cadmium	Cd	WLZRMCYVCSSEQC-UHFFFAOYSA-N
HMDB0003642	87.905614339	88.912890739	86.898337939	Strontium	Sr	PWYYWQHXAPXYMF-UHFFFAOYSA-N
HMDB0003671	114.10446507	115.11174147	113.09718867	2-Heptanone	C7H14O	CATSNJVOTSVZJV-UHFFFAOYSA-N
HMDB0003869	275.148120797	276.155397197	274.140844397	Epsilon-(gamma-Glutamyl)-lysine	C11H21N3O5	JPKNLFVGUZRHOB-YUMQZZPRSA-N
HMDB0003876	320.23514489	321.24242129	319.22786849	15(S)-HETE	C20H32O3	JSFATNQSLKRBCI-VAEKSGALSA-N
HMDB0003892	193.110278729	194.117555129	192.103002329	(S)-N-Methylsalsolinol	C11H15NO2	RKMGOUZXGHZLBJ-ZETCQYMHSA-N
HMDB0003933	378.20155335	379.20882975	377.19427695	Pentosidine	C17H26N6O4	AYEKKSTZQYEZPU-RYUDHWBXSA-N
HMDB0004063	197.105193351	198.112469751	196.097916951	Metanephrine	C10H15NO3	JWJCTZKFYGDABJ-UHFFFAOYSA-N
HMDB0004080	347.282429433	348.289705833	346.275153033	Anandamide	C22H37NO2	LGEQQWMQCRIYKG-DOFZRALJSA-N
HMDB0004085	298.28718046	299.29445686	297.27990406	"Tuberculostearic acid"	C19H38O2	BEOUGZFCUMNGOU-UHFFFAOYSA-N
HMDB0004087	223.136099549	224.143375949	222.128823149	1-Benzyl-1,2,3,4-tetrahydroisoquinoline	C16H17N	YRYCIFUZSUMAAY-UHFFFAOYSA-N
HMDB0004118	120.903818044	121.911094444	119.896541644	Antimony	Sb	FAWGZAFXDJGWBB-UHFFFAOYSA-N
HMDB0004136	122.057908808	123.065185208	121.050632408	D-Threitol	C4H10O4	UNXHWFMMPAWVPI-QWWZWVQMSA-N
HMDB0004138	196.966551609	197.973828009	195.959275209	Gold	Au	ZBKIUFWVEIBQRT-UHFFFAOYSA-N
HMDB0004142	137.905241273	138.912517673	136.897964873	Barium	Ba	XDFCIPNJCBUZJN-UHFFFAOYSA-N
HMDB0004143	180.947996346	181.955272746	179.940719946	Tantalum	Ta	WTKKCYNZRWIVKL-UHFFFAOYSA-N
HMDB0004207	275.148120797	276.155397197	274.140844397	Glutamyllysine	C11H21N3O5	BBBXWRGITSUJPB-YUMQZZPRSA-N
HMDB0004225	173.080041233	174.087317633	172.072764833	2-Oxoarginine	C6H11N3O3	ARBHXJXXVVHMET-UHFFFAOYSA-N
HMDB0004236	334.214409448	335.221685848	333.207133048	"Prostaglandin B2"	C20H30O4	PRFXRIUZNKLRHM-RYPCXPIFSA-N
HMDB0004259	264.11100701	265.11828341	263.10373061	Acetyl-N-formyl-5-methoxykynurenamine	C13H16N2O4	JYWNYMJKURVPFH-UHFFFAOYSA-N
HMDB0004264	320.23514489	321.24242129	319.22786849	"14,15-Epoxy-5,8,11-eicosatrienoic acid"	C20H32O3	JBSCUHKPLGKXKH-ILYOTBPNSA-N
HMDB0004362	156.115029756	157.122306156	155.107753356	4-Hydroxynonenal	C9H16O2	JVJFIQYAHPMBBX-FNORWQNLSA-N
HMDB0004620	216.122240398	217.129516798	215.114963998	N-a-Acetyl-L-arginine	C8H16N4O3	SNEIUMQYRCDYCH-LURJTMIESA-N
HMDB0004628	207.97663585	208.98391225	206.96935945	Lead	Pb	RVPVRDXYQKGNMQ-UHFFFAOYSA-N
HMDB0004645	336.073969576	337.081245976	335.066693176	S-Nitrosoglutathione	C10H16N4O7S	HYHSBSXUHZOYLX-WDSKDSINSA-N
HMDB0004659	280.31300128	281.32027768	279.30572488	8-Isoprostane	C20H40	UKVVPDHLUHAJNZ-UXHICEINSA-N
HMDB0004666	378.277009704	379.284286104	377.269733304	2-Arachidonylglycerol	C23H38O4	RCRCTBLIHCHWDZ-DOFZRALJSA-N
HMDB0004667	296.23514489	297.24242129	295.22786849	"13S-hydroxyoctadecadienoic acid"	C18H32O3	HNICUWMFWZBIFP-IRQZEAMPSA-N
HMDB0004669	294.219494826	295.226771226	293.212218426	9-OxoODE	C18H30O3	LUZSWWYKKLTDHU-ZJHFMPGASA-N
HMDB0004670	296.23514489	297.24242129	295.22786849	"Alpha-dimorphecolic acid"	C18H32O3	NPDSHTNEKLQQIJ-UINYOVNOSA-N
HMDB0004679	320.23514489	321.24242129	319.22786849	8-HETE	C20H32O3	NLUNAYAEIJYXRB-VYOQERLCSA-N
HMDB0004682	320.23514489	321.24242129	319.22786849	11(R)-HETE	C20H32O3	GCZRCCHPLVMMJE-RSPKXIRXSA-N
HMDB0004701	296.23514489	297.24242129	295.22786849	"9,10-Epoxyoctadecenoic acid"	C18H32O3	FBUKMFOXMZRGRB-YFHOEESVSA-N
HMDB0004702	296.23514489	297.24242129	295.22786849	12,13-EpOME	C18H32O3	CCPPLLJZDQAOHD-FLIBITNWSA-N
HMDB0004704	314.245709576	315.252985976	313.238433176	9,10-DHOME	C18H34O4	XEBKSQSGNGRGDW-YFHOEESVSA-N
HMDB0004705	314.245709576	315.252985976	313.238433176	12,13-DHOME	C18H34O4	CQSLTKIXAJTQGA-FLIBITNWSA-N
HMDB0004710	330.240624198	331.247900598	329.233347798	9,10,13-TriHOME	C18H34O5	NTVFQBIHLSPEGQ-SYMVGPSASA-N
HMDB0004983	94.008850126	95.016126526	93.001573726	"Dimethyl sulfone"	C2H6O2S	HHVIBTZHLRERCL-UHFFFAOYSA-N
HMDB0004988	140.05857751	141.06585391	139.05130111	"Pi-Methylimidazoleacetic acid"	C6H8N2O2	UJCGYTCAMOHYCG-UHFFFAOYSA-N
HMDB0005021	383.166747749	384.174024149	382.159471349	Quetiapine	C21H25N3O2S	URKOMYMAXPYINW-UHFFFAOYSA-N
HMDB0005199	179.094628665	180.101905065	178.087352265	(R)-Salsolinol	C10H13NO2	IBRKLUSXDYATLG-UHFFFAOYSA-N
HMDB0005768	337.175004249	338.182280649	336.167727849	Kyotorphin	C15H23N5O4	JXNRXNCCROJZFB-RYUDHWBXSA-N
HMDB0005949	7.016004049	8.023280449	6.008727649	Lithium	Li	HBBGRARXTFLTSG-UHFFFAOYSA-N
HMDB0005994	100.088815006	101.096091406	99.081538606	Hexanal	C6H12O	JARKCYVAAOWBJS-UHFFFAOYSA-N
HMDB0005998	320.23514489	321.24242129	319.22786849	"20-Hydroxyeicosatetraenoic acid"	C20H32O3	NNDIXBJHNLFJJP-DTLRTWKJSA-N
HMDB0006059	366.204238692	367.211515092	365.196962292	"20-Carboxy-leukotriene B4"	C20H30O6	SXWGPVJGNOLNHT-VFLUTPEKSA-N
HMDB0006088	180.063388116	181.070664516	179.056111716	scyllo-Inositol	C6H12O6	CDAISMWEOUEBRE-CDRYSYESSA-N
HMDB0006111	320.23514489	321.24242129	319.22786849	12-HETE	C20H32O3	ZNHVWPKMFKADKW-FYMOKONMSA-N
HMDB0006112	72.021129372	73.028405772	71.013852972	Malondialdehyde	C3H4O2	WSMYVTOQOOLQHP-UHFFFAOYSA-N
HMDB0006119	402.349780716	403.357057116	401.342504316	7b-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-KGZHIOMZSA-N
HMDB0006478	86.073164942	87.080441342	85.065888542	Iso-Valeraldehyde	C5H10O	YGHRJJRRZDOVPD-UHFFFAOYSA-N
HMDB0006483	133.037507717	134.044784117	132.030231317	"D-Aspartic acid"	C4H7NO4	CKLJMWTZIZZHCS-UWTATZPHSA-N
HMDB0006695	228.11100701	229.11828341	227.10373061	Prolylhydroxyproline	C10H16N2O4	ONPXCLZMBSJLSP-CSMHCCOUSA-N
HMDB0006730	609.239454997	610.246731397	608.232178597	QYNAD	C25H35N7O11	WKBAPRRMZYHPNB-BXBUPLCLSA-N
HMDB0010169	703.575399814	704.582676214	702.568123414	SM(d18:1/16:0)	C39H80N2O6P	RWKUXQNLWDTSLO-GWQJGLRPSA-O
HMDB0010210	318.219494826	319.226771226	317.212218426	15-KETE	C20H30O3	YGJTUEISKATQSM-USWFWKISSA-N
HMDB0010222	320.23514489	321.24242129	319.22786849	9-HETE	C20H32O3	KATOYYZUTNAWSA-DLJQHUEDSA-N
HMDB0010223	296.23514489	297.24242129	295.22786849	9-HODE	C18H32O3	NPDSHTNEKLQQIJ-SIGMCMEVSA-N
HMDB0010384	523.363789599	524.371065999	522.356513199	LysoPC(18:0)	C26H54NO7P	IHNKQIMGVNPMTC-RUZDIDTESA-N
HMDB0010395	543.332489471	544.339765871	542.325213071	LysoPC(20:4(5Z,8Z,11Z,14Z))	C28H50NO7P	LAXQYRRMGGEGOH-JXRLJXCWSA-N
HMDB0010396	543.332489471	544.339765871	542.325213071	LysoPC(20:4(8Z,11Z,14Z,17Z))	C28H50NO7P	GOMVPVRDBLLHQC-VEJNOCSESA-N
HMDB0010409	320.23514489	321.24242129	319.22786849	11,12-EpETrE	C20H32O3	DXOYQVHGIODESM-IQCOFVSKSA-N
HMDB0011134	320.23514489	321.24242129	319.22786849	5-HETE	C20H32O3	KGIJOOYOSFUGPC-JGKLHWIESA-N
HMDB0011620	125.929815379	126.937091779	124.922538979	Arsenite	AsH3O3	GCPXMJHSNVMWNM-UHFFFAOYSA-N
HMDB0011697	815.700600326	816.707876726	814.693323926	SM(d18:1/24:0)	C47H96N2O6P	QEDPUVGSSDPBMD-XTAIVQBESA-O
HMDB0011698	843.731900454	844.739176854	842.724624054	SM(d18:1/26:0)	C49H100N2O6P	VRAWSAPVSSLIRI-MVUJCARGSA-O
HMDB0011738	275.111735291	276.119011691	274.104458891	N2-gamma-Glutamylglutamine	C10H17N3O6	JBFYFLXEJFQWMU-WDSKDSINSA-N
HMDB0012100	728.583224846	729.590501246	727.575948446	SM(d18:1/18:1(11Z))	C41H81N2O6P	FZMKZVXNTLAHFD-RTEXEOPXSA-N
HMDB0012101	728.583224846	729.590501246	727.575948446	SM(d18:1/18:1(9Z))	C41H81N2O6P	NBEADXWAAWCCDG-QDDWGVBQSA-N
HMDB0012107	812.67712523	813.68440163	811.66984883	SM(d18:1/24:1(15Z))	C47H93N2O6P	WKZHECFHXLTOLJ-QYKFWSDSSA-N
HMDB0012895	1027.400405861	1028.407682261	1026.393129461	"Arginine vasopressin 1-8"	C44H61N13O12S2	SXYIOPJBWYQZRQ-VMPYSSHJSA-N
HMDB0012935	1474.912295913	1475.919572313	1473.905019513	"Dynorphin A"	C69H116N23O13	ZIHYAUCIMOSJIH-QGLXRRFISA-O
HMDB0013072	1650.73230468	1651.73958108	1649.72502828	Somatostatin	C77H106N18O19S2	KTEPWBJBSMMZIC-LJTSQLRWSA-N
HMDB0013122	507.368874977	508.376151377	506.361598577	LysoPC(P-18:0)	C26H54NO6P	WBOMIOWRFSPZMC-AYICAFKVSA-N
HMDB0013125	233.126322723	234.133599123	232.119046323	Hydroxypropionylcarnitine	C10H19NO5	QJGJXKFJFRSERW-QMMMGPOBSA-N
HMDB0013128	246.169984677	247.177261077	245.162708277	Valerylcarnitine	C12H24NO4	VSNFQQXVMPSASB-SNVBAGLBSA-O
HMDB0013461	840.708425358	841.715701758	839.701148958	SM(d18:1/26:1(17Z))	C49H97N2O6P	YXEXWUZHFGYOHJ-UOJCCMJYSA-N
HMDB0013462	688.515539212	689.522815612	687.508262812	SM(d18:0/14:1(9Z)(OH))	C37H73N2O7P	ZNHNJXWKKQKMBU-POWUNZFVSA-N
HMDB0013463	716.54683934	717.55411574	715.53956294	SM(d18:0/16:1(9Z)(OH))	C39H77N2O7P	LPHMSPONPQCKTL-FKUNDBCPSA-N
HMDB0013464	702.567574782	703.574851182	701.560298382	SM(d18:0/16:1(9Z))	C39H79N2O6P	CGVOQSQIYSUXAT-PPLFXBRHSA-N
HMDB0013465	754.59887491	755.60615131	753.59159851	SM(d18:0/20:2(11Z,14Z))	C43H83N2O6P	YVTVVJRJLRHYSJ-XJRFMCMQSA-N
HMDB0013466	800.640739724	801.648016124	799.633463324	SM(d18:0/22:1(13Z)(OH))	C45H89N2O7P	ZUSFLIGNJFDBRL-FYGIKZFGSA-N
HMDB0013467	798.62508966	799.63236606	797.61781326	SM(d18:0/22:2(13Z,16Z)(OH))	C45H87N2O7P	DRKCMBAZIYFIGX-ZWLRGCNFSA-N
HMDB0013469	828.672039852	829.679316252	827.664763452	SM(d18:0/24:1(15Z)(OH))	C47H93N2O7P	IOOMOQUTKQGEFH-BSZNTFKYSA-N
HMDB0013667	88.905847902	89.913124302	87.898571502	Yttrium	Y	VWQVUPCCIRVNHF-UHFFFAOYSA-N
HMDB0013668	101.904349503	102.911625903	100.897073103	Ruthenium	Ru	KJTLSVCANCCWHF-UHFFFAOYSA-N
HMDB0013669	132.90544687	133.91272327	131.89817047	Cesium	Cs	TVFDJXOCXUVLDH-UHFFFAOYSA-N
HMDB0013670	105.903483087	106.910759487	104.896206687	Palladium	Pd	KDLHZDBZIXYQEI-UHFFFAOYSA-N
HMDB0013671	194.964774449	195.972050849	193.957498049	Platinum	Pt	BASFCYQUMIYNBI-UHFFFAOYSA-N
HMDB0013672	139.905434035	140.912710435	138.898157635	Cerium	Ce	GWXLDORMOJMVQZ-UHFFFAOYSA-N
HMDB0015532	63.929146578	64.936422978	62.921870178	Zinc	Zn	HCHKCACWOHOZIP-UHFFFAOYSA-N
HMDB0029147	275.111735279	276.119011679	274.104458879	N-gamma-Glutamylglutamine	C10H17N3O6	FCWNOQOVMGNKNG-WDSKDSINSA-N
HMDB0059655	148.037173366	149.044449766	147.029896966	2-Hydroxyglutarate	C5H8O5	HWXBTNAVRSUOJR-UHFFFAOYSA-N