MassBank of North America

Rating: ★★★☆☆

Name	Value
molecular formula Create New Query Add to Query	C22H16N8O
total exact mass Create New Query Add to Query	408.144707132
SMILES Create New Query Add to Query	O=C1NC(=NC=2NC(=NC12)NC3=CC=C(C=C3)N4C=5C=NC=CC5C=6C=CC=CC64)N
InChI Create New Query Add to Query	InChI=1S/C22H16N8O/c23-21-27-19-18(20(31)29-21)26-22(28-19)25-12-5-7-13(8-6-12)30-16-4-2-1-3-14(16)15-9-10-24-11-17(15)30/h1-11H,(H5,23,25,26,27,28,29,31)
InChIKey Create New Query Add to Query	LPCVDLNRYKQALT-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	C22H16N8O1
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	0.35867912251347656
normalized entropy Create New Query Add to Query	0.5174645913205976
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	409.151987206
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.686234019583219 ppm
mass error Create New Query Add to Query	-6.899260000068352E-4 Da