MassBank of North America

Rating: ★★★☆☆

Name	Value
molecular formula Create New Query Add to Query	C15H17N5O4
total exact mass Create New Query Add to Query	331.128054024
SMILES Create New Query Add to Query	OCC1OC(N2C=NC=3C(=NC=NC32)NCC=4OC=CC4)CC1O
InChI Create New Query Add to Query	InChI=1S/C15H17N5O4/c21-6-11-10(22)4-12(24-11)20-8-19-13-14(17-7-18-15(13)20)16-5-9-2-1-3-23-9/h1-3,7-8,10-12,21-22H,4-6H2,(H,16,17,18)/t10?,11-,12-/m1/s1
InChIKey Create New Query Add to Query	AOCQMSCXEXNKSX-PQDIPPBSSA-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	10
formula Create New Query Add to Query	C15H17N5O4
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	0.536540392081329
normalized entropy Create New Query Add to Query	0.7740641628923534
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	332.135334125
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.0771623164565463 ppm
mass error Create New Query Add to Query	-6.89899000008154E-4 Da