MassBank of North America

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Name	Value
molecular formula Create New Query Add to Query	C6H7N5
total exact mass Create New Query Add to Query	149.07014522400002
SMILES Create New Query Add to Query	N=1C=NC(NC)=C2N=CNC12
InChI Create New Query Add to Query	InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)
InChIKey Create New Query Add to Query	CKOMXBHMKXXTNW-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	C6H7N5O0
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	2.320525591603771
normalized entropy Create New Query Add to Query	0.9338481957870515
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	166.072339885
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	96308.78129419677 ppm
mass error Create New Query Add to Query	15.994224660999976 Da