name	mz	rt	intensity	label	charge	oligomer	isotope_labels_a	isotope_ids	isotope_labels_b	isotope_charges	atoms	exact_mass	ppm_error	rt_diff	adduct	C	H	N	O	P	S	molecular_formula	compound_name	compound_id	compound_count	compounds_hmdb_full_v4_0_20200909_v1	compounds_test	compounds_test_rt
M127T60	126.979204	60.0	1421.775									126.97920199999999	0.01575061094777821		[M+K]+	3	4	0	3	0	0	C3H4O3	2-hydroxyacrylic Acid	HMDB0062676	1	1	0	0
M127T60	126.979204	60.0	1421.775									126.97920199999999	0.01575061094777821		[M+K]+	3	4	0	3	0	0	C3H4O3	3-Hydroxypropenoate	8947	1	0	1	0
M127T60	126.979204	60.0	1421.775									126.97920199999999	0.01575061094777821		[M+K]+	3	4	0	3	0	0	C3H4O3	3-Oxopropanoate	721	1	0	1	0
M127T60	126.979204	60.0	1421.775									126.97920199999999	0.01575061094777821		[M+K]+	3	4	0	3	0	0	C3H4O3	Glucosereductone	HMDB0040261	1	1	0	0
M127T60	126.979204	60.0	1421.775									126.97920199999999	0.01575061094777821		[M+K]+	3	4	0	3	0	0	C3H4O3	Malonic semialdehyde	HMDB0011111	1	1	0	0
M127T60	126.979204	60.0	1421.775									126.97920199999999	0.01575061094777821		[M+K]+	3	4	0	3	0	0	C3H4O3	Pyruvate	578	1	0	1	0
M127T60	126.979204	60.0	1421.775									126.97920199999999	0.01575061094777821		[M+K]+	3	4	0	3	0	0	C3H4O3	Pyruvic acid	HMDB0000243	1	1	0	0
M127T60	126.979204	60.0	1421.775									126.97908600000001	0.9292868904907359		[M+H]+	1	3	0	5	1	0	CH3O5P	Formyl phosphate	1969	1	0	1	0
M127T60	126.979204	60.0	1421.775									126.97908600000001	0.9292868904907359		[M+H]+	1	3	0	5	1	0	CH3O5P	Foscarnet	HMDB0014670	1	1	0	0
M127T60	126.979204	60.0	1421.775									126.97908600000001	0.9292868904907359		[M+H]+	1	3	0	5	1	0	CH3O5P	Phosphonoformate	4022	1	0	1	0
M135T70	135.028801	70.0	2581.91									135.028799	0.01481165506737926		[M+H]+	4	6	0	5	0	0	C4H6O5	3-Dehydro-L-threonate	2300	1	0	1	0
M135T70	135.028801	70.0	2581.91									135.028799	0.01481165506737926		[M+H]+	4	6	0	5	0	0	C4H6O5	D-Malic acid	HMDB0031518	1	1	0	0
M135T70	135.028801	70.0	2581.91									135.028799	0.01481165506737926		[M+H]+	4	6	0	5	0	0	C4H6O5	Malate	1018	1	0	1	0
M135T70	135.028801	70.0	2581.91									135.028799	0.01481165506737926		[M+H]+	4	6	0	5	0	0	C4H6O5	Malic acid	HMDB0000156	1	1	0	0
M135T70	135.028801	70.0	2581.91									135.028799	0.01481165506737926		[M+H]+	4	6	0	5	0	0	C4H6O5	Velcorin	HMDB0032872	1	1	0	0
M139T80	139.000181	80.0	3870.3									139.00018	0.007194235269876936		[M+Na]+	4	4	0	4	0	0	C4H4O4	Formylpyruvate	1832	1	0	1	0
M139T80	139.000181	80.0	3870.3									139.00018	0.007194235269876936		[M+Na]+	4	4	0	4	0	0	C4H4O4	Fumarate	652	1	0	1	0
M139T80	139.000181	80.0	3870.3									139.00018	0.007194235269876936		[M+Na]+	4	4	0	4	0	0	C4H4O4	Fumaric acid	HMDB0000134	1	1	0	0
M139T80	139.000181	80.0	3870.3									139.00018	0.007194235269876936		[M+Na]+	4	4	0	4	0	0	C4H4O4	Maleic acid	1414	1	0	1	0
M139T80	139.000181	80.0	3870.3									139.00018	0.007194235269876936		[M+Na]+	4	4	0	4	0	0	C4H4O4	Maleic acid	HMDB0000176	1	1	0	0
M147T90	147.028801	90.0	2334.12									147.028799	0.013602777201155575		[M+H]+	5	6	0	5	0	0	C5H6O5	2-Oxoglutarate	582	1	0	1	0
M147T90	147.028801	90.0	2334.12									147.028799	0.013602777201155575		[M+H]+	5	6	0	5	0	0	C5H6O5	3-Oxoglutaric acid	HMDB0013701	1	1	0	0
M147T90	147.028801	90.0	2334.12									147.028799	0.013602777201155575		[M+H]+	5	6	0	5	0	0	C5H6O5	D-erythro-Ascorbate	239	1	0	1	0
M147T90	147.028801	90.0	2334.12									147.028799	0.013602777201155575		[M+H]+	5	6	0	5	0	0	C5H6O5	Dehydro-D-arabinono-1,4-lactone	3919	1	0	1	0
M147T90	147.028801	90.0	2334.12									147.028799	0.013602777201155575		[M+H]+	5	6	0	5	0	0	C5H6O5	Methyloxaloacetate	3778	1	0	1	0
M147T90	147.028801	90.0	2334.12									147.028799	0.013602777201155575		[M+H]+	5	6	0	5	0	0	C5H6O5	Oxaloacetate 4-methyl ester	2636	1	0	1	0
M147T90	147.028801	90.0	2334.12									147.028799	0.013602777201155575		[M+H]+	5	6	0	5	0	0	C5H6O5	Oxoglutaric acid	HMDB0000208	1	1	0	0
M155T100	154.995096	100.0	2341.5									154.995094	0.012903634194708677		[M+Na]+	4	4	0	5	0	0	C4H4O5	2-Hydroxyethylenedicarboxylate	2770	1	0	1	0
M155T100	154.995096	100.0	2341.5									154.995094	0.012903634194708677		[M+Na]+	4	4	0	5	0	0	C4H4O5	Oxalacetic acid	HMDB0000223	1	1	0	0
M155T100	154.995096	100.0	2341.5									154.995094	0.012903634194708677		[M+Na]+	4	4	0	5	0	0	C4H4O5	Oxaloacetate	589	1	0	1	0
M155T100	154.995096	100.0	2341.5									154.995094	0.012903634194708677		[M+Na]+	4	4	0	5	0	0	C4H4O5	enol-oxaloacetate	19221	1	0	1	0
M155T100	154.995096	100.0	2341.5									154.995094	0.012903634194708677		[M+Na]+	4	4	0	5	0	0	C4H4O5	trans-2,3-Epoxysuccinate	2551	1	0	1	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	3-methoxy-3-oxopropanoic acid	HMDB0130020	1	1	0	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	4-Hydroxy-2-oxobutanoic acid	HMDB0031204	1	1	0	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	D,L-malic semialdehyde	18220	1	0	1	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Erythrono-1,4-lactone	11996	1	0	1	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Erythrono-1,4-lactone	HMDB0000349	1	1	0	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Methyl oxalate	7890	1	0	1	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Methylmalonate	1845	1	0	1	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Methylmalonic acid	HMDB0000202	1	1	0	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Succinate	592	1	0	1	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Succinic acid	HMDB0000254	1	1	0	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	Threonolactone	HMDB0000940	1	1	0	0
M157T110	156.989769	110.0	1417.22									156.989767	0.012739683822516187		[M+K]+	4	6	0	4	0	0	C4H6O4	xi-3-Hydroxy-2-oxobutanoic acid	HMDB0039324	1	1	0	0
M157T110	156.989769	110.0	1417.22									156.98965099999998	0.7516419029093673		[M+H]+	2	5	0	6	1	0	C2H5O6P	2-Phosphoglycolate	1183	1	0	1	0
M157T110	156.989769	110.0	1417.22									156.98965099999998	0.7516419029093673		[M+H]+	2	5	0	6	1	0	C2H5O6P	Phosphoglycolic acid	HMDB0000816	1	1	0	0
M169T120	168.989654	120.0	520.0	[M+H]+	1	1						168.98965099999998	0.017752566521647164		[M+H]+	3	5	0	6	1	0	C3H5O6P	3-Phosphonopyruvate	2162	3	0	1	0
M169T120	168.989654	120.0	520.0	[M+H]+	1	1						168.98965099999998	0.017752566521647164		[M+H]+	3	5	0	6	1	0	C3H5O6P	Phosphoenolpyruvate	614	3	0	1	0
M169T120	168.989654	120.0	520.0	[M+H]+	1	1						168.98965099999998	0.017752566521647164		[M+H]+	3	5	0	6	1	0	C3H5O6P	Phosphoenolpyruvic acid	HMDB0000263	3	1	0	0
M169T120	168.989654	120.0	520.0	[M+H]+	1	1						168.98965099999998	0.017752566521647164	2.0	[M+H]+	3	5	0	6	1	0	C3H5O6P	Phosphoenolpyruvic acid	HMDB0000263	3	0	0	1
M337T121	336.972032	121.0	1040.0	[2M+H]+	1	2						336.97202599999997	0.017805632452394953		[2M+H]+	3	5	0	6	1	0	C3H5O6P	3-Phosphonopyruvate	2162	3	0	1	0
M337T121	336.972032	121.0	1040.0	[2M+H]+	1	2						336.97202599999997	0.017805632452394953		[2M+H]+	3	5	0	6	1	0	C3H5O6P	Phosphoenolpyruvate	614	3	0	1	0
M337T121	336.972032	121.0	1040.0	[2M+H]+	1	2						336.97202599999997	0.017805632452394953		[2M+H]+	3	5	0	6	1	0	C3H5O6P	Phosphoenolpyruvic acid	HMDB0000263	3	1	0	0
M505T122	504.95441	122.5	390.0	[3M+H]+	1	3						504.95440099999996	0.017823391609811126		[3M+H]+	3	5	0	6	1	0	C3H5O6P	3-Phosphonopyruvate	2162	3	0	1	0
M505T122	504.95441	122.5	390.0	[3M+H]+	1	3						504.95440099999996	0.017823391609811126		[3M+H]+	3	5	0	6	1	0	C3H5O6P	Phosphoenolpyruvate	614	3	0	1	0
M505T122	504.95441	122.5	390.0	[3M+H]+	1	3						504.95440099999996	0.017823391609811126		[3M+H]+	3	5	0	6	1	0	C3H5O6P	Phosphoenolpyruvic acid	HMDB0000263	3	1	0	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	Aconitate Ion	38282	1	0	1	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	Dehydroascorbic acid	12423	1	0	1	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	Dehydroascorbic acid	HMDB0001264	1	1	0	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	Dehydroascorbide(1-)	HMDB0062706	1	1	0	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	cis-Aconitate	843	1	0	1	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	cis-Aconitic acid	HMDB0000072	1	1	0	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	trans-Aconitate	1934	1	0	1	0
M197T150	197.005661	150.0	5112.38									197.00565899999998	0.010151992757589745		[M+Na]+	6	6	0	6	0	0	C6H6O6	trans-Aconitic acid	HMDB0000958	1	1	0	0
M213T160	213.000576	160.0	1018.075									213.00057400000003	0.009389645900807648		[M+Na]+	6	6	0	7	0	0	C6H6O7	4-Hydroxy-Aconitate Ion	41990	1	0	1	0
M213T160	213.000576	160.0	1018.075									213.00057400000003	0.009389645900807648		[M+Na]+	6	6	0	7	0	0	C6H6O7	Oxalosuccinate	3402	1	0	1	0
M213T160	213.000576	160.0	1018.075									213.00057400000003	0.009389645900807648		[M+Na]+	6	6	0	7	0	0	C6H6O7	Oxalosuccinic acid	HMDB0003974	1	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	(1R,2R)-Isocitric acid	HMDB0033717	2	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate	863	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate	3090	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate	3064	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	2,3-Dihydroxy-5-Oxo-Hexanedioate	37494	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	2,3-Diketo-L-gulonate	HMDB0006511	2	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	2,3-Dioxo-L-gulonate	13506	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	2,3-diketo-L-gulonate	20293	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	2,3-diketogulonate	HMDB0062803	2	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	2,5-Didehydro-D-gluconate	2148	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	2-Dehydro-3-deoxy-D-glucarate	2740	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	4,5-Dehydro-D-Glucuronic Acid	36800	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	5-Dehydro-4-deoxy-D-glucarate	1000	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	5-keto-4-deoxy-D-glucarate	20308	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	Carboxymethyloxysuccinate	2580	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	Citrate	675	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	Citric acid	HMDB0000094	2	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	D-Glucaro-1,4-lactone	HMDB0041862	2	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	D-threo-Isocitric acid	HMDB0001874	2	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	Diketogulonic acid	HMDB0005971	2	1	0	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	Isocitrate	781	2	0	1	0
M215T170	215.016226	170.0	3859.8	[M+Na]+	1	1						215.01622400000002	0.009301623520878015		[M+Na]+	6	8	0	7	0	0	C6H8O7	Isocitric acid	HMDB0000193	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	(1R,2R)-Isocitric acid	HMDB0033717	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate	863	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate	3090	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate	3064	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	2,3-Dihydroxy-5-Oxo-Hexanedioate	37494	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	2,3-Diketo-L-gulonate	HMDB0006511	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	2,3-Dioxo-L-gulonate	13506	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	2,3-diketo-L-gulonate	20293	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	2,3-diketogulonate	HMDB0062803	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	2,5-Didehydro-D-gluconate	2148	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	2-Dehydro-3-deoxy-D-glucarate	2740	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	4,5-Dehydro-D-Glucuronic Acid	36800	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	5-Dehydro-4-deoxy-D-glucarate	1000	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	5-keto-4-deoxy-D-glucarate	20308	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	Carboxymethyloxysuccinate	2580	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	Citrate	675	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	Citric acid	HMDB0000094	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	D-Glucaro-1,4-lactone	HMDB0041862	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	D-threo-Isocitric acid	HMDB0001874	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	Diketogulonic acid	HMDB0005971	2	1	0	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	Isocitrate	781	2	0	1	0
M231T174	230.990164	173.5	1929.9	[M+K]+	1	1						230.990161	0.012987566134584096		[M+K]+	6	8	0	7	0	0	C6H8O7	Isocitric acid	HMDB0000193	2	1	0	0
M426T180	426.05225	180.0	1149.95									426.05224499999997	0.011735650035642068		[M+H]+	12	19	4	7	2	1	C12H19N4O7P2S	Thiamine pyrophosphate	HMDB0001372	1	1	0	0
M426T180	426.05225	180.0	1149.95									426.05231399999997	-0.15021629468746972		[M+H]+	14	19	1	10	0	2	C14H19NO10S2	Glucosinalbin	HMDB0038401	1	1	0	0
M426T180	426.05225	180.0	1149.95									426.05231399999997	-0.15021629468746972		[M+H]+	14	19	1	10	0	2	C14H19NO10S2	Sinalbin	40568	1	0	1	0
M492T190	492.06041	190.0	1060.0				C	M493T192	(13C)	1	14.4	492.060405	0.010161354046311069		[M+Na]+	14	23	4	8	2	1	C14H23N4O8P2S	2-(a-Hydroxyethyl)thiamine diphosphate	HMDB0003904	2	1	0	0
M493T192	493.063765	192.5	163.33				(13C)	M492T190	C	1	14.4	493.06376	0.010140676303965665		[M+Na]+	14	23	4	8	2	1	C14H23N4O8P2S	2-(a-Hydroxyethyl)thiamine diphosphate	HMDB0003904	2	1	0	0
M550T200	550.06589	200.0	4549.65									550.0658840000001	0.01090778404131062		[M+Na]+	16	25	4	10	2	1	C16H25N4O10P2S	3-Carboxy-1-hydroxypropylthiamine diphosphate	HMDB0006744	1	1	0	0
