name	mz	rt	intensity	label_charge_oligomer	isotope_labels_a	isotope_ids	isotope_labels_b	atoms	annotation
M127T60	126.979204	60.0	1421.775						CH3O5P::[M+H]+::Formyl phosphate::1969::126.979086::-0.93||CH3O5P::[M+H]+::Foscarnet::HMDB0014670::126.979086::-0.93||CH3O5P::[M+H]+::Phosphonoformate::4022::126.979086::-0.93||C3H4O3::[M+K]+::2-hydroxyacrylic Acid::HMDB0062676::126.979202::-0.02||C3H4O3::[M+K]+::3-Hydroxypropenoate::8947::126.979202::-0.02||C3H4O3::[M+K]+::3-Oxopropanoate::721::126.979202::-0.02||C3H4O3::[M+K]+::Glucosereductone::HMDB0040261::126.979202::-0.02||C3H4O3::[M+K]+::Malonic semialdehyde::HMDB0011111::126.979202::-0.02||C3H4O3::[M+K]+::Pyruvate::578::126.979202::-0.02||C3H4O3::[M+K]+::Pyruvic acid::HMDB0000243::126.979202::-0.02
M135T70	135.028801	70.0	2581.91						C4H6O5::[M+H]+::3-Dehydro-L-threonate::2300::135.028799::-0.01||C4H6O5::[M+H]+::D-Malic acid::HMDB0031518::135.028799::-0.01||C4H6O5::[M+H]+::L-Malic acid::HMDB0000156::135.028799::-0.01||C4H6O5::[M+H]+::Malate::1018::135.028799::-0.01||C4H6O5::[M+H]+::Malic acid::HMDB0000744::135.028799::-0.01||C4H6O5::[M+H]+::Velcorin::HMDB0032872::135.028799::-0.01
M139T80	139.000181	80.0	3870.3						C4H4O4::[M+Na]+::Formylpyruvate::1832::139.00018::-0.01||C4H4O4::[M+Na]+::Fumarate::652::139.00018::-0.01||C4H4O4::[M+Na]+::Fumaric acid::HMDB0000134::139.00018::-0.01||C4H4O4::[M+Na]+::Maleic acid::1414::139.00018::-0.01||C4H4O4::[M+Na]+::Maleic acid::HMDB0000176::139.00018::-0.01
M147T90	147.028801	90.0	2334.12						C5H6O5::[M+H]+::2-Oxoglutarate::582::147.028799::-0.01||C5H6O5::[M+H]+::3-Oxoglutaric acid::HMDB0013701::147.028799::-0.01||C5H6O5::[M+H]+::D-erythro-Ascorbate::239::147.028799::-0.01||C5H6O5::[M+H]+::Dehydro-D-arabinono-1,4-lactone::3919::147.028799::-0.01||C5H6O5::[M+H]+::Methyloxaloacetate::3778::147.028799::-0.01||C5H6O5::[M+H]+::Oxaloacetate 4-methyl ester::2636::147.028799::-0.01||C5H6O5::[M+H]+::Oxoglutaric acid::HMDB0000208::147.028799::-0.01
M155T100	154.995096	100.0	2341.5						C4H4O5::[M+Na]+::2-Hydroxyethylenedicarboxylate::2770::154.995094::-0.01||C4H4O5::[M+Na]+::Oxalacetic acid::HMDB0000223::154.995094::-0.01||C4H4O5::[M+Na]+::Oxaloacetate::589::154.995094::-0.01||C4H4O5::[M+Na]+::enol-oxaloacetate::19221::154.995094::-0.01||C4H4O5::[M+Na]+::trans-2,3-Epoxysuccinate::2551::154.995094::-0.01
M157T110	156.989769	110.0	1417.22						C2H5O6P::[M+H]+::2-Phosphoglycolate::1183::156.989651::-0.75||C2H5O6P::[M+H]+::Phosphoglycolic acid::HMDB0000816::156.989651::-0.75||C4H6O4::[M+K]+::3-methoxy-3-oxopropanoic acid::HMDB0130020::156.989767::-0.01||C4H6O4::[M+K]+::4-Hydroxy-2-oxobutanoic acid::HMDB0031204::156.989767::-0.01||C4H6O4::[M+K]+::D,L-malic semialdehyde::18220::156.989767::-0.01||C4H6O4::[M+K]+::Erythrono-1,4-lactone::11996::156.989767::-0.01||C4H6O4::[M+K]+::Erythrono-1,4-lactone::HMDB0000349::156.989767::-0.01||C4H6O4::[M+K]+::Methyl oxalate::7890::156.989767::-0.01||C4H6O4::[M+K]+::Methylmalonate::1845::156.989767::-0.01||C4H6O4::[M+K]+::Methylmalonic acid::HMDB0000202::156.989767::-0.01||C4H6O4::[M+K]+::Succinate::592::156.989767::-0.01||C4H6O4::[M+K]+::Succinic acid::HMDB0000254::156.989767::-0.01||C4H6O4::[M+K]+::Threonolactone::HMDB0000940::156.989767::-0.01||C4H6O4::[M+K]+::xi-3-Hydroxy-2-oxobutanoic acid::HMDB0039324::156.989767::-0.01
M169T120	168.989654	120.0	520.0	[M+H]+::1::1					C5H6O4::[M+K]+::(E)-Glutaconate::1867::168.989767::0.67||C5H6O4::[M+K]+::2,5-Dioxopentanoate::851::168.989767::0.67||C5H6O4::[M+K]+::2,5-Dioxopentanoate::HMDB0060365::168.989767::0.67||C5H6O4::[M+K]+::2-Hydroxyglutaric acid lactone::HMDB0059743::168.989767::0.67||C5H6O4::[M+K]+::2-Methylmaleate::1876::168.989767::0.67||C5H6O4::[M+K]+::2-Pentendioate::HMDB0061185::168.989767::0.67||C5H6O4::[M+K]+::4,5-Dioxopentanoate::2163::168.989767::0.67||C5H6O4::[M+K]+::Acetylpyruvate::1822::168.989767::0.67||C5H6O4::[M+K]+::Citraconic acid::HMDB0000634::168.989767::0.67||C5H6O4::[M+K]+::Gamma-delta-Dioxovaleric acid::HMDB0013233::168.989767::0.67||C5H6O4::[M+K]+::Glutaconic acid::HMDB0000620::168.989767::0.67||C5H6O4::[M+K]+::Itaconate::887::168.989767::0.67||C5H6O4::[M+K]+::Itaconic acid::HMDB0002092::168.989767::0.67||C5H6O4::[M+K]+::Mesaconate::1600::168.989767::0.67||C5H6O4::[M+K]+::Mesaconic acid::HMDB0000749::168.989767::0.67||C5H6O4::[M+K]+::Methyl hydrogen fumarate::HMDB0033809::168.989767::0.67||C5H6O4::[M+K]+::glutaconate::19243::168.989767::0.67||C3H5O6P::[M+H]+::3-Phosphonopyruvate::2162::168.989651::-0.02||C3H5O6P::[M+H]+::Phosphoenolpyruvate::614::168.989651::-0.02||C3H5O6P::[M+H]+::Phosphoenolpyruvic acid::HMDB0000263::168.989651::-0.02
M337T121	336.972032	121.0	1040.0	[2M+H]+::1::2.0					
M505T122	504.95441	122.5	390.0	[3M+H]+::1::3.0					
M197T150	197.005661	150.0	5112.38						C6H6O6::[M+Na]+::Aconitate Ion::38282::197.005659::-0.01||C6H6O6::[M+Na]+::Dehydroascorbic acid::12423::197.005659::-0.01||C6H6O6::[M+Na]+::Dehydroascorbic acid::HMDB0001264::197.005659::-0.01||C6H6O6::[M+Na]+::Dehydroascorbide(1-)::HMDB0062706::197.005659::-0.01||C6H6O6::[M+Na]+::cis-Aconitate::843::197.005659::-0.01||C6H6O6::[M+Na]+::cis-Aconitic acid::HMDB0000072::197.005659::-0.01||C6H6O6::[M+Na]+::trans-Aconitate::1934::197.005659::-0.01||C6H6O6::[M+Na]+::trans-Aconitic acid::HMDB0000958::197.005659::-0.01
M213T160	213.000576	160.0	1018.075						C6H6O7::[M+Na]+::4-Hydroxy-Aconitate Ion::41990::213.000574::-0.01||C6H6O7::[M+Na]+::Oxalosuccinate::3402::213.000574::-0.01||C6H6O7::[M+Na]+::Oxalosuccinic acid::HMDB0003974::213.000574::-0.01
M215T170	215.016226	170.0	3859.8	[M+Na]+::1::1					C6H8O7::[M+Na]+::(1R,2R)-Isocitric acid::HMDB0033717::215.016224::-0.01||C6H8O7::[M+Na]+::(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::863::215.016224::-0.01||C6H8O7::[M+Na]+::(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::3090::215.016224::-0.01||C6H8O7::[M+Na]+::(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate::3064::215.016224::-0.01||C6H8O7::[M+Na]+::2,3-Dihydroxy-5-Oxo-Hexanedioate::37494::215.016224::-0.01||C6H8O7::[M+Na]+::2,3-Diketo-L-gulonate::HMDB0006511::215.016224::-0.01||C6H8O7::[M+Na]+::2,3-Dioxo-L-gulonate::13506::215.016224::-0.01||C6H8O7::[M+Na]+::2,3-diketo-L-gulonate::20293::215.016224::-0.01||C6H8O7::[M+Na]+::2,3-diketogulonate::HMDB0062803::215.016224::-0.01||C6H8O7::[M+Na]+::2,5-Didehydro-D-gluconate::2148::215.016224::-0.01||C6H8O7::[M+Na]+::2-Dehydro-3-deoxy-D-glucarate::2740::215.016224::-0.01||C6H8O7::[M+Na]+::4,5-Dehydro-D-Glucuronic Acid::36800::215.016224::-0.01||C6H8O7::[M+Na]+::5-Dehydro-4-deoxy-D-glucarate::1000::215.016224::-0.01||C6H8O7::[M+Na]+::5-keto-4-deoxy-D-glucarate::20308::215.016224::-0.01||C6H8O7::[M+Na]+::Carboxymethyloxysuccinate::2580::215.016224::-0.01||C6H8O7::[M+Na]+::Citrate::675::215.016224::-0.01||C6H8O7::[M+Na]+::Citric acid::HMDB0000094::215.016224::-0.01||C6H8O7::[M+Na]+::D-Glucaro-1,4-lactone::HMDB0041862::215.016224::-0.01||C6H8O7::[M+Na]+::D-threo-Isocitric acid::HMDB0001874::215.016224::-0.01||C6H8O7::[M+Na]+::Diketogulonic acid::HMDB0005971::215.016224::-0.01||C6H8O7::[M+Na]+::Isocitrate::781::215.016224::-0.01||C6H8O7::[M+Na]+::Isocitric acid::HMDB0000193::215.016224::-0.01
M231T174	230.990164	173.5	1929.9	[M+K]+::1::1					C9H4O6::[M+Na]+::Stipitatonate::1792::230.990009::-0.67||C6H8O7::[M+K]+::(1R,2R)-Isocitric acid::HMDB0033717::230.990161::-0.01||C6H8O7::[M+K]+::(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::863::230.990161::-0.01||C6H8O7::[M+K]+::(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate::3090::230.990161::-0.01||C6H8O7::[M+K]+::(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate::3064::230.990161::-0.01||C6H8O7::[M+K]+::2,3-Dihydroxy-5-Oxo-Hexanedioate::37494::230.990161::-0.01||C6H8O7::[M+K]+::2,3-Diketo-L-gulonate::HMDB0006511::230.990161::-0.01||C6H8O7::[M+K]+::2,3-Dioxo-L-gulonate::13506::230.990161::-0.01||C6H8O7::[M+K]+::2,3-diketo-L-gulonate::20293::230.990161::-0.01||C6H8O7::[M+K]+::2,3-diketogulonate::HMDB0062803::230.990161::-0.01||C6H8O7::[M+K]+::2,5-Didehydro-D-gluconate::2148::230.990161::-0.01||C6H8O7::[M+K]+::2-Dehydro-3-deoxy-D-glucarate::2740::230.990161::-0.01||C6H8O7::[M+K]+::4,5-Dehydro-D-Glucuronic Acid::36800::230.990161::-0.01||C6H8O7::[M+K]+::5-Dehydro-4-deoxy-D-glucarate::1000::230.990161::-0.01||C6H8O7::[M+K]+::5-keto-4-deoxy-D-glucarate::20308::230.990161::-0.01||C6H8O7::[M+K]+::Carboxymethyloxysuccinate::2580::230.990161::-0.01||C6H8O7::[M+K]+::Citrate::675::230.990161::-0.01||C6H8O7::[M+K]+::Citric acid::HMDB0000094::230.990161::-0.01||C6H8O7::[M+K]+::D-Glucaro-1,4-lactone::HMDB0041862::230.990161::-0.01||C6H8O7::[M+K]+::D-threo-Isocitric acid::HMDB0001874::230.990161::-0.01||C6H8O7::[M+K]+::Diketogulonic acid::HMDB0005971::230.990161::-0.01||C6H8O7::[M+K]+::Isocitrate::781::230.990161::-0.01||C6H8O7::[M+K]+::Isocitric acid::HMDB0000193::230.990161::-0.01
M426T180	426.05225	180.0	1149.95						C12H19N4O7P2S::[M+H]+::Thiamine pyrophosphate::HMDB0001372::426.052245::-0.01||C14H19NO10S2::[M+H]+::Glucosinalbin::HMDB0038401::426.052314::0.15||C14H19NO10S2::[M+H]+::Sinalbin::40568::426.052314::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
