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	207.075624528
SMILES Create New Query Add to Query	O=C1C=2N=CNC2N=C3NC(O)CCN13
InChI Create New Query Add to Query	InChI=1S/C8H9N5O2/c14-4-1-2-13-7(15)5-6(10-3-9-5)12-8(13)11-4/h3-4,14H,1-2H2,(H,9,10)(H,11,12)
InChIKey Create New Query Add to Query	PQTKXMSWCPETPZ-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	cid
collision energy Create New Query Add to Query	40
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	0.535014502073789
normalized entropy Create New Query Add to Query	0.7718627689455334
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	3.3157120781911624 ppm
mass error Create New Query Add to Query	-6.899429999975837E-4 Da