MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C7H9N5O
total exact mass Create New Query Add to Query	179.080709908
SMILES Create New Query Add to Query	N1=CNC=2N=C(N=C(OCC)C12)N
InChI Create New Query Add to Query	InChI=1S/C7H9N5O/c1-2-13-6-4-5(10-3-9-4)11-7(8)12-6/h3H,2H2,1H3,(H3,8,9,10,11,12)
InChIKey Create New Query Add to Query	SFXXRVSPZSOREJ-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	40
formula Create New Query Add to Query	C7H9N5O1
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	1.3964039155974104
normalized entropy Create New Query Add to Query	0.8676345355165027
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	180.087989955
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.8311994050769225 ppm
mass error Create New Query Add to Query	-6.899529999770948E-4 Da