name	mz	rt	intensity	label_charge_oligomer	isotope_labels_a	isotope_ids	isotope_labels_b	isotope_charges	atoms	compounds_hmdb_full_v4_0_20200909_v1	compounds_test	compounds_test_rt
M127T60	126.979204	60.0	1421.775							C3H4O3::[M+K]+::2-hydroxyacrylic Acid::HMDB0062676::1::126.979202::0.02||C3H4O3::[M+K]+::Glucosereductone::HMDB0040261::1::126.979202::0.02||C3H4O3::[M+K]+::Malonic semialdehyde::HMDB0011111::1::126.979202::0.02||C3H4O3::[M+K]+::Pyruvic acid::HMDB0000243::1::126.979202::0.02||CH3O5P::[M+H]+::Foscarnet::HMDB0014670::1::126.979086::0.93	C3H4O3::[M+K]+::3-Hydroxypropenoate::8947::1::126.979202::0.02||C3H4O3::[M+K]+::3-Oxopropanoate::721::1::126.979202::0.02||C3H4O3::[M+K]+::Pyruvate::578::1::126.979202::0.02||CH3O5P::[M+H]+::Formyl phosphate::1969::1::126.979086::0.93||CH3O5P::[M+H]+::Phosphonoformate::4022::1::126.979086::0.93	
M135T70	135.028801	70.0	2581.91							C4H6O5::[M+H]+::D-Malic acid::HMDB0031518::1::135.028799::0.01||C4H6O5::[M+H]+::Malic acid::HMDB0000156::1::135.028799::0.01||C4H6O5::[M+H]+::Velcorin::HMDB0032872::1::135.028799::0.01	C4H6O5::[M+H]+::3-Dehydro-L-threonate::2300::1::135.028799::0.01||C4H6O5::[M+H]+::Malate::1018::1::135.028799::0.01	
M139T80	139.000181	80.0	3870.3							C4H4O4::[M+Na]+::Fumaric acid::HMDB0000134::1::139.00018::0.01||C4H4O4::[M+Na]+::Maleic acid::HMDB0000176::1::139.00018::0.01	C4H4O4::[M+Na]+::Formylpyruvate::1832::1::139.00018::0.01||C4H4O4::[M+Na]+::Fumarate::652::1::139.00018::0.01||C4H4O4::[M+Na]+::Maleic acid::1414::1::139.00018::0.01	
M147T90	147.028801	90.0	2334.12							C5H6O5::[M+H]+::3-Oxoglutaric acid::HMDB0013701::1::147.028799::0.01||C5H6O5::[M+H]+::Oxoglutaric acid::HMDB0000208::1::147.028799::0.01	C5H6O5::[M+H]+::2-Oxoglutarate::582::1::147.028799::0.01||C5H6O5::[M+H]+::D-erythro-Ascorbate::239::1::147.028799::0.01||C5H6O5::[M+H]+::Dehydro-D-arabinono-1,4-lactone::3919::1::147.028799::0.01||C5H6O5::[M+H]+::Methyloxaloacetate::3778::1::147.028799::0.01||C5H6O5::[M+H]+::Oxaloacetate 4-methyl ester::2636::1::147.028799::0.01	
M155T100	154.995096	100.0	2341.5							C4H4O5::[M+Na]+::Oxalacetic acid::HMDB0000223::1::154.995094::0.01	C4H4O5::[M+Na]+::2-Hydroxyethylenedicarboxylate::2770::1::154.995094::0.01||C4H4O5::[M+Na]+::Oxaloacetate::589::1::154.995094::0.01||C4H4O5::[M+Na]+::enol-oxaloacetate::19221::1::154.995094::0.01||C4H4O5::[M+Na]+::trans-2,3-Epoxysuccinate::2551::1::154.995094::0.01	
M157T110	156.989769	110.0	1417.22							C4H6O4::[M+K]+::3-methoxy-3-oxopropanoic acid::HMDB0130020::1::156.989767::0.01||C4H6O4::[M+K]+::4-Hydroxy-2-oxobutanoic acid::HMDB0031204::1::156.989767::0.01||C4H6O4::[M+K]+::Erythrono-1,4-lactone::HMDB0000349::1::156.989767::0.01||C4H6O4::[M+K]+::Methylmalonic acid::HMDB0000202::1::156.989767::0.01||C4H6O4::[M+K]+::Succinic acid::HMDB0000254::1::156.989767::0.01||C4H6O4::[M+K]+::Threonolactone::HMDB0000940::1::156.989767::0.01||C4H6O4::[M+K]+::xi-3-Hydroxy-2-oxobutanoic acid::HMDB0039324::1::156.989767::0.01||C2H5O6P::[M+H]+::Phosphoglycolic acid::HMDB0000816::1::156.989651::0.75	C4H6O4::[M+K]+::D,L-malic semialdehyde::18220::1::156.989767::0.01||C4H6O4::[M+K]+::Erythrono-1,4-lactone::11996::1::156.989767::0.01||C4H6O4::[M+K]+::Methyl oxalate::7890::1::156.989767::0.01||C4H6O4::[M+K]+::Methylmalonate::1845::1::156.989767::0.01||C4H6O4::[M+K]+::Succinate::592::1::156.989767::0.01||C2H5O6P::[M+H]+::2-Phosphoglycolate::1183::1::156.989651::0.75	
M169T120	168.989654	120.0	520.0	[M+H]+::1::1						C3H5O6P::[M+H]+::Phosphoenolpyruvic acid::HMDB0000263::3::168.989651::0.02	C3H5O6P::[M+H]+::3-Phosphonopyruvate::2162::3::168.989651::0.02||C3H5O6P::[M+H]+::Phosphoenolpyruvate::614::3::168.989651::0.02	C3H5O6P::[M+H]+::Phosphoenolpyruvic acid::HMDB0000263::3::168.989651::0.02::2.0
M337T121	336.972032	121.0	1040.0	[2M+H]+::1::2						C3H5O6P::[2M+H]+::Phosphoenolpyruvic acid::HMDB0000263::3::336.972026::0.02	C3H5O6P::[2M+H]+::3-Phosphonopyruvate::2162::3::336.972026::0.02||C3H5O6P::[2M+H]+::Phosphoenolpyruvate::614::3::336.972026::0.02	
M505T122	504.95441	122.5	390.0	[3M+H]+::1::3						C3H5O6P::[3M+H]+::Phosphoenolpyruvic acid::HMDB0000263::3::504.954401::0.02	C3H5O6P::[3M+H]+::3-Phosphonopyruvate::2162::3::504.954401::0.02||C3H5O6P::[3M+H]+::Phosphoenolpyruvate::614::3::504.954401::0.02	
M197T150	197.005661	150.0	5112.38							C6H6O6::[M+Na]+::Dehydroascorbic acid::HMDB0001264::1::197.005659::0.01||C6H6O6::[M+Na]+::Dehydroascorbide(1-)::HMDB0062706::1::197.005659::0.01||C6H6O6::[M+Na]+::cis-Aconitic acid::HMDB0000072::1::197.005659::0.01||C6H6O6::[M+Na]+::trans-Aconitic acid::HMDB0000958::1::197.005659::0.01	C6H6O6::[M+Na]+::Aconitate Ion::38282::1::197.005659::0.01||C6H6O6::[M+Na]+::Dehydroascorbic acid::12423::1::197.005659::0.01||C6H6O6::[M+Na]+::cis-Aconitate::843::1::197.005659::0.01||C6H6O6::[M+Na]+::trans-Aconitate::1934::1::197.005659::0.01	
M213T160	213.000576	160.0	1018.075							C6H6O7::[M+Na]+::Oxalosuccinic acid::HMDB0003974::1::213.000574::0.01	C6H6O7::[M+Na]+::4-Hydroxy-Aconitate Ion::41990::1::213.000574::0.01||C6H6O7::[M+Na]+::Oxalosuccinate::3402::1::213.000574::0.01	
M215T170	215.016226	170.0	3859.8	[M+Na]+::1::1						C6H8O7::[M+Na]+::(1R,2R)-Isocitric acid::HMDB0033717::2::215.016224::0.01||C6H8O7::[M+Na]+::2,3-Diketo-L-gulonate::HMDB0006511::2::215.016224::0.01||C6H8O7::[M+Na]+::2,3-diketogulonate::HMDB0062803::2::215.016224::0.01||C6H8O7::[M+Na]+::Citric acid::HMDB0000094::2::215.016224::0.01||C6H8O7::[M+Na]+::D-Glucaro-1,4-lactone::HMDB0041862::2::215.016224::0.01||C6H8O7::[M+Na]+::D-threo-Isocitric acid::HMDB0001874::2::215.016224::0.01||C6H8O7::[M+Na]+::Diketogulonic acid::HMDB0005971::2::215.016224::0.01||C6H8O7::[M+Na]+::Isocitric acid::HMDB0000193::2::215.016224::0.01	C6H8O7::[M+Na]+::(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::863::2::215.016224::0.01||C6H8O7::[M+Na]+::(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::3090::2::215.016224::0.01||C6H8O7::[M+Na]+::(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate::3064::2::215.016224::0.01||C6H8O7::[M+Na]+::2,3-Dihydroxy-5-Oxo-Hexanedioate::37494::2::215.016224::0.01||C6H8O7::[M+Na]+::2,3-Dioxo-L-gulonate::13506::2::215.016224::0.01||C6H8O7::[M+Na]+::2,3-diketo-L-gulonate::20293::2::215.016224::0.01||C6H8O7::[M+Na]+::2,5-Didehydro-D-gluconate::2148::2::215.016224::0.01||C6H8O7::[M+Na]+::2-Dehydro-3-deoxy-D-glucarate::2740::2::215.016224::0.01||C6H8O7::[M+Na]+::4,5-Dehydro-D-Glucuronic Acid::36800::2::215.016224::0.01||C6H8O7::[M+Na]+::5-Dehydro-4-deoxy-D-glucarate::1000::2::215.016224::0.01||C6H8O7::[M+Na]+::5-keto-4-deoxy-D-glucarate::20308::2::215.016224::0.01||C6H8O7::[M+Na]+::Carboxymethyloxysuccinate::2580::2::215.016224::0.01||C6H8O7::[M+Na]+::Citrate::675::2::215.016224::0.01||C6H8O7::[M+Na]+::Isocitrate::781::2::215.016224::0.01	
M231T174	230.990164	173.5	1929.9	[M+K]+::1::1						C6H8O7::[M+K]+::(1R,2R)-Isocitric acid::HMDB0033717::2::230.990161::0.01||C6H8O7::[M+K]+::2,3-Diketo-L-gulonate::HMDB0006511::2::230.990161::0.01||C6H8O7::[M+K]+::2,3-diketogulonate::HMDB0062803::2::230.990161::0.01||C6H8O7::[M+K]+::Citric acid::HMDB0000094::2::230.990161::0.01||C6H8O7::[M+K]+::D-Glucaro-1,4-lactone::HMDB0041862::2::230.990161::0.01||C6H8O7::[M+K]+::D-threo-Isocitric acid::HMDB0001874::2::230.990161::0.01||C6H8O7::[M+K]+::Diketogulonic acid::HMDB0005971::2::230.990161::0.01||C6H8O7::[M+K]+::Isocitric acid::HMDB0000193::2::230.990161::0.01	C6H8O7::[M+K]+::(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::863::2::230.990161::0.01||C6H8O7::[M+K]+::(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::3090::2::230.990161::0.01||C6H8O7::[M+K]+::(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate::3064::2::230.990161::0.01||C6H8O7::[M+K]+::2,3-Dihydroxy-5-Oxo-Hexanedioate::37494::2::230.990161::0.01||C6H8O7::[M+K]+::2,3-Dioxo-L-gulonate::13506::2::230.990161::0.01||C6H8O7::[M+K]+::2,3-diketo-L-gulonate::20293::2::230.990161::0.01||C6H8O7::[M+K]+::2,5-Didehydro-D-gluconate::2148::2::230.990161::0.01||C6H8O7::[M+K]+::2-Dehydro-3-deoxy-D-glucarate::2740::2::230.990161::0.01||C6H8O7::[M+K]+::4,5-Dehydro-D-Glucuronic Acid::36800::2::230.990161::0.01||C6H8O7::[M+K]+::5-Dehydro-4-deoxy-D-glucarate::1000::2::230.990161::0.01||C6H8O7::[M+K]+::5-keto-4-deoxy-D-glucarate::20308::2::230.990161::0.01||C6H8O7::[M+K]+::Carboxymethyloxysuccinate::2580::2::230.990161::0.01||C6H8O7::[M+K]+::Citrate::675::2::230.990161::0.01||C6H8O7::[M+K]+::Isocitrate::781::2::230.990161::0.01	
M426T180	426.05225	180.0	1149.95							C12H19N4O7P2S::[M+H]+::Thiamine pyrophosphate::HMDB0001372::1::426.052245::0.01||C14H19NO10S2::[M+H]+::Glucosinalbin::HMDB0038401::1::426.052314::-0.15	C14H19NO10S2::[M+H]+::Sinalbin::40568::1::426.052314::-0.15	
M492T190	492.06041	190.0	1060.0		C	M493T192	(13C)	1	14.4	C14H23N4O8P2S::[M+Na]+::2-(a-Hydroxyethyl)thiamine diphosphate::HMDB0003904::2::492.060405::0.01		
M493T192	493.063765	192.5	163.33		(13C)	M492T190	C	1	14.4	C14H23N4O8P2S::[M+Na]+::2-(a-Hydroxyethyl)thiamine diphosphate::HMDB0003904::2::493.06376::0.01		
M550T200	550.06589	200.0	4549.65							C16H25N4O10P2S::[M+Na]+::3-Carboxy-1-hydroxypropylthiamine diphosphate::HMDB0006744::1::550.065884::0.01		
