MassBank of North America

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Name	Value
molecular formula Create New Query Add to Query	C4H4N2O2
total exact mass Create New Query Add to Query	112.027277368
SMILES Create New Query Add to Query	O=C1C=CNC(=O)N1
InChI Create New Query Add to Query	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKey Create New Query Add to Query	ISAKRJDGNUQOIC-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	70
formula Create New Query Add to Query	C4H4N2O2
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	1.782456437688647
normalized entropy Create New Query Add to Query	0.9160014086744865
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	113.034557404
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	6.1040093918964455 ppm
mass error Create New Query Add to Query	-6.899640000028739E-4 Da