MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C10H14N2O6
total exact mass Create New Query Add to Query	258.085186168
SMILES Create New Query Add to Query	O=C1NC(=O)N(C=C1CO)C2OC(CO)C(O)C2
InChI Create New Query Add to Query	InChI=1S/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)
InChIKey Create New Query Add to Query	IPAVKOYJGUMINP-UHFFFAOYSA-N

Name	Value
instrumenttype Create New Query Add to Query	ESI-ITFT
instrument Create New Query Add to Query	LTQ Orbitrap Fusion Tribrid, Thermo Scientfic
collisiontype Create New Query Add to Query	hcd
collision energy Create New Query Add to Query	100
formula Create New Query Add to Query	C10H14N2O6
mstype Create New Query Add to Query	2
origin Create New Query Add to Query	20231130_DNA-Adduct_CombinedDB.msp
spectral entropy Create New Query Add to Query	1.5416979626583607
normalized entropy Create New Query Add to Query	0.9579108027390194
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	259.092466274
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.6627327684418223 ppm
mass error Create New Query Add to Query	-6.898940000041875E-4 Da