MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C8H9N5O2
total exact mass Create New Query Add to Query	207.07562452800002
SMILES Create New Query Add to Query	O=C1C=2N=CNC2N=C3NCCC(O)N13
InChI Create New Query Add to Query	InChI=1S/C8H9N5O2/c14-4-1-2-9-8-12-6-5(10-3-11-6)7(15)13(4)8/h3-4,14H,1-2H2,(H,9,12)(H,10,11)
InChIKey Create New Query Add to Query	XITNNMOJARPDEK-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	20
formula Create New Query Add to Query	C8H9N5O2
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	1.1974705091768323
normalized entropy Create New Query Add to Query	0.8637923826000989
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	208.082904585
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.315712078327751 ppm
mass error Create New Query Add to Query	-6.899430000260054E-4 Da