MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C5H5N5O2
total exact mass Create New Query Add to Query	167.0443244
SMILES Create New Query Add to Query	O=C1NC=2N=C(N)NC(=O)C2N1
InChI Create New Query Add to Query	InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
InChIKey Create New Query Add to Query	CLGFIVUFZRGQRP-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	30
formula Create New Query Add to Query	C5H5N5O2
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	1.4456222236404346
normalized entropy Create New Query Add to Query	0.89821558972355
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	168.051604445
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.10561388130141 ppm
mass error Create New Query Add to Query	-6.899549999843657E-4 Da