name	mz	rt	intensity	label_charge_oligomer	isotope_labels_a	isotope_ids	isotope_labels_b	atoms	molecular_formula	adduct	compound_name	compound_id	exact_mass	ppm_error
M127T60	126.979204	60.0	1421.775						CH3O5P||CH3O5P||CH3O5P||C3H4O3||C3H4O3||C3H4O3||C3H4O3||C3H4O3||C3H4O3||C3H4O3	[M+H]+||[M+H]+||[M+H]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+	Formyl phosphate||Foscarnet||Phosphonoformate||2-hydroxyacrylic Acid||3-Hydroxypropenoate||3-Oxopropanoate||Glucosereductone||Malonic semialdehyde||Pyruvate||Pyruvic acid	1969||HMDB0014670||4022||HMDB0062676||8947||721||HMDB0040261||HMDB0011111||578||HMDB0000243	126.979086||126.979086||126.979086||126.979202||126.979202||126.979202||126.979202||126.979202||126.979202||126.979202	-0.93||-0.93||-0.93||-0.02||-0.02||-0.02||-0.02||-0.02||-0.02||-0.02
M135T70	135.028801	70.0	2581.91						C4H6O5||C4H6O5||C4H6O5||C4H6O5||C4H6O5||C4H6O5	[M+H]+||[M+H]+||[M+H]+||[M+H]+||[M+H]+||[M+H]+	3-Dehydro-L-threonate||D-Malic acid||L-Malic acid||Malate||Malic acid||Velcorin	2300||HMDB0031518||HMDB0000156||1018||HMDB0000744||HMDB0032872	135.028799||135.028799||135.028799||135.028799||135.028799||135.028799	-0.01||-0.01||-0.01||-0.01||-0.01||-0.01
M139T80	139.000181	80.0	3870.3						C4H4O4||C4H4O4||C4H4O4||C4H4O4||C4H4O4	[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+	Formylpyruvate||Fumarate||Fumaric acid||Maleic acid||Maleic acid	1832||652||HMDB0000134||1414||HMDB0000176	139.00018||139.00018||139.00018||139.00018||139.00018	-0.01||-0.01||-0.01||-0.01||-0.01
M147T90	147.028801	90.0	2334.12						C5H6O5||C5H6O5||C5H6O5||C5H6O5||C5H6O5||C5H6O5||C5H6O5	[M+H]+||[M+H]+||[M+H]+||[M+H]+||[M+H]+||[M+H]+||[M+H]+	2-Oxoglutarate||3-Oxoglutaric acid||D-erythro-Ascorbate||Dehydro-D-arabinono-1,4-lactone||Methyloxaloacetate||Oxaloacetate 4-methyl ester||Oxoglutaric acid	582||HMDB0013701||239||3919||3778||2636||HMDB0000208	147.028799||147.028799||147.028799||147.028799||147.028799||147.028799||147.028799	-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01
M155T100	154.995096	100.0	2341.5						C4H4O5||C4H4O5||C4H4O5||C4H4O5||C4H4O5	[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+	2-Hydroxyethylenedicarboxylate||Oxalacetic acid||Oxaloacetate||enol-oxaloacetate||trans-2,3-Epoxysuccinate	2770||HMDB0000223||589||19221||2551	154.995094||154.995094||154.995094||154.995094||154.995094	-0.01||-0.01||-0.01||-0.01||-0.01
M157T110	156.989769	110.0	1417.22						C2H5O6P||C2H5O6P||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4||C4H6O4	[M+H]+||[M+H]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+	2-Phosphoglycolate||Phosphoglycolic acid||3-methoxy-3-oxopropanoic acid||4-Hydroxy-2-oxobutanoic acid||D,L-malic semialdehyde||Erythrono-1,4-lactone||Erythrono-1,4-lactone||Methyl oxalate||Methylmalonate||Methylmalonic acid||Succinate||Succinic acid||Threonolactone||xi-3-Hydroxy-2-oxobutanoic acid	1183||HMDB0000816||HMDB0130020||HMDB0031204||18220||11996||HMDB0000349||7890||1845||HMDB0000202||592||HMDB0000254||HMDB0000940||HMDB0039324	156.989651||156.989651||156.989767||156.989767||156.989767||156.989767||156.989767||156.989767||156.989767||156.989767||156.989767||156.989767||156.989767||156.989767	-0.75||-0.75||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01
M169T120	168.989654	120.0	520.0	[M+H]+::1::1					C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C5H6O4||C3H5O6P||C3H5O6P||C3H5O6P	[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+H]+||[M+H]+||[M+H]+	(E)-Glutaconate||2,5-Dioxopentanoate||2,5-Dioxopentanoate||2-Hydroxyglutaric acid lactone||2-Methylmaleate||2-Pentendioate||4,5-Dioxopentanoate||Acetylpyruvate||Citraconic acid||Gamma-delta-Dioxovaleric acid||Glutaconic acid||Itaconate||Itaconic acid||Mesaconate||Mesaconic acid||Methyl hydrogen fumarate||glutaconate||3-Phosphonopyruvate||Phosphoenolpyruvate||Phosphoenolpyruvic acid	1867||851||HMDB0060365||HMDB0059743||1876||HMDB0061185||2163||1822||HMDB0000634||HMDB0013233||HMDB0000620||887||HMDB0002092||1600||HMDB0000749||HMDB0033809||19243||2162||614||HMDB0000263	168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989767||168.989651||168.989651||168.989651	0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||0.67||-0.02||-0.02||-0.02
M337T121	336.972032	121.0	1040.0	[2M+H]+::1::2.0							None||None	None||None		
M505T122	504.95441	122.5	390.0	[3M+H]+::1::3.0							None||None	None||None		
M197T150	197.005661	150.0	5112.38						C6H6O6||C6H6O6||C6H6O6||C6H6O6||C6H6O6||C6H6O6||C6H6O6||C6H6O6	[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+	Aconitate Ion||Dehydroascorbic acid||Dehydroascorbic acid||Dehydroascorbide(1-)||cis-Aconitate||cis-Aconitic acid||trans-Aconitate||trans-Aconitic acid	38282||12423||HMDB0001264||HMDB0062706||843||HMDB0000072||1934||HMDB0000958	197.005659||197.005659||197.005659||197.005659||197.005659||197.005659||197.005659||197.005659	-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01
M213T160	213.000576	160.0	1018.075						C6H6O7||C6H6O7||C6H6O7	[M+Na]+||[M+Na]+||[M+Na]+	4-Hydroxy-Aconitate Ion||Oxalosuccinate||Oxalosuccinic acid	41990||3402||HMDB0003974	213.000574||213.000574||213.000574	-0.01||-0.01||-0.01
M215T170	215.016226	170.0	3859.8	[M+Na]+::1::1					C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7	[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+||[M+Na]+	None||(1R,2R)-Isocitric acid||(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate||(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate||(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate||2,3-Dihydroxy-5-Oxo-Hexanedioate||2,3-Diketo-L-gulonate||2,3-Dioxo-L-gulonate||2,3-diketo-L-gulonate||2,3-diketogulonate||2,5-Didehydro-D-gluconate||2-Dehydro-3-deoxy-D-glucarate||4,5-Dehydro-D-Glucuronic Acid||5-Dehydro-4-deoxy-D-glucarate||5-keto-4-deoxy-D-glucarate||Carboxymethyloxysuccinate||Citrate||Citric acid||D-Glucaro-1,4-lactone||D-threo-Isocitric acid||Diketogulonic acid||Isocitrate||Isocitric acid	None||HMDB0033717||863||3090||3064||37494||HMDB0006511||13506||20293||HMDB0062803||2148||2740||36800||1000||20308||2580||675||HMDB0000094||HMDB0041862||HMDB0001874||HMDB0005971||781||HMDB0000193	215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224||215.016224	-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01
M231T174	230.990164	173.5	1929.9	[M+K]+::1::1					C9H4O6||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7||C6H8O7	[M+Na]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+||[M+K]+	Stipitatonate||(1R,2R)-Isocitric acid||(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate||(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate||(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate||2,3-Dihydroxy-5-Oxo-Hexanedioate||2,3-Diketo-L-gulonate||2,3-Dioxo-L-gulonate||2,3-diketo-L-gulonate||2,3-diketogulonate||2,5-Didehydro-D-gluconate||2-Dehydro-3-deoxy-D-glucarate||4,5-Dehydro-D-Glucuronic Acid||5-Dehydro-4-deoxy-D-glucarate||5-keto-4-deoxy-D-glucarate||Carboxymethyloxysuccinate||Citrate||Citric acid||D-Glucaro-1,4-lactone||D-threo-Isocitric acid||Diketogulonic acid||Isocitrate||Isocitric acid	1792||HMDB0033717||863||3090||3064||37494||HMDB0006511||13506||20293||HMDB0062803||2148||2740||36800||1000||20308||2580||675||HMDB0000094||HMDB0041862||HMDB0001874||HMDB0005971||781||HMDB0000193	230.990009||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161||230.990161	-0.67||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01||-0.01
M426T180	426.05225	180.0	1149.95						C12H19N4O7P2S||C14H19NO10S2||C14H19NO10S2	[M+H]+||[M+H]+||[M+H]+	Thiamine pyrophosphate||Glucosinalbin||Sinalbin	HMDB0001372||HMDB0038401||40568	426.052245||426.052314||426.052314	-0.01||0.15||0.15
M492T190	492.06041	190.0	1060.0		C	M493T192	(13C)	14.4	C14H23N4O8P2S	[M+Na]+	2-(a-Hydroxyethyl)thiamine diphosphate	HMDB0003904	492.060405	-0.01
M493T192	493.063765	192.5	163.33		(13C)	M492T190	C	14.4	C22H18N2O9	[M+K]+	Kinamycin D	9223	493.064388	1.26
M550T200	550.06589	200.0	4549.65						C16H25N4O10P2S	[M+Na]+	3-Carboxy-1-hydroxypropylthiamine diphosphate	HMDB0006744	550.065884	-0.01
