MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C7H5N5O
total exact mass Create New Query Add to Query	175.04940978
SMILES Create New Query Add to Query	O=C1C=2N=CNC2N=C3N=CCN31
InChI Create New Query Add to Query	InChI=1S/C7H5N5O/c13-6-4-5(10-3-9-4)11-7-8-1-2-12(6)7/h1,3H,2H2,(H,9,10)
InChIKey Create New Query Add to Query	DYBPTRXKILHCMC-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	70
formula Create New Query Add to Query	C7H5N5O1
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	1.1735351628635564
normalized entropy Create New Query Add to Query	0.8465266798860375
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	176.056689815
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.91899336922279 ppm
mass error Create New Query Add to Query	-6.899649999922985E-4 Da