MassBank of North America

Rating: ★★★☆☆

Name	Value
molecular formula Create New Query Add to Query	C8H9N5O3
total exact mass Create New Query Add to Query	223.070539148
SMILES Create New Query Add to Query	O=C(O)CCNC1=NC=2NC=NC2C(=O)N1
InChI Create New Query Add to Query	InChI=1S/C8H9N5O3/c14-4(15)1-2-9-8-12-6-5(7(16)13-8)10-3-11-6/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
InChIKey Create New Query Add to Query	YZCXVKUKFVUGHM-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	C8H9N5O3
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	0.0
normalized entropy Create New Query Add to Query	NaN
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	224.077819215
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.0789883729083796 ppm
mass error Create New Query Add to Query	-6.899329999896509E-4 Da