MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C19H22N6O3
total exact mass Create New Query Add to Query	382.175338564
SMILES Create New Query Add to Query	OCC1OC(N2C=NC=3C2=NC=NC3N4CCCC4C=5C=NC=CC5)CC1O
InChI Create New Query Add to Query	InChI=1S/C19H22N6O3/c26-9-15-14(27)7-16(28-15)25-11-23-17-18(21-10-22-19(17)25)24-6-2-4-13(24)12-3-1-5-20-8-12/h1,3,5,8,10-11,13-16,26-27H,2,4,6-7,9H2/t13?,14-,15+,16+/m0/s1
InChIKey Create New Query Add to Query	YGYUZQSWDMEBIW-JAAVRUMLSA-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	100
formula Create New Query Add to Query	C19H22N6O3
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	1.9219601868299614
normalized entropy Create New Query Add to Query	0.8346967035779951
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	383.182618672
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.8004261321045936 ppm
mass error Create New Query Add to Query	-6.898920000253383E-4 Da