MassBank of North America

Rating: ★★★☆☆

Name	Value
molecular formula Create New Query Add to Query	C18H22N6O4
total exact mass Create New Query Add to Query	386.170253184
SMILES Create New Query Add to Query	O=C1NC(=NC2=C1N=C(NC=3C(=CC=CC3C)C)N2C4OC(CO)C(O)C4)N
InChI Create New Query Add to Query	InChI=1S/C18H22N6O4/c1-8-4-3-5-9(2)13(8)20-18-21-14-15(22-17(19)23-16(14)27)24(18)12-6-10(26)11(7-25)28-12/h3-5,10-12,25-26H,6-7H2,1-2H3,(H,20,21)(H3,19,22,23,27)
InChIKey Create New Query Add to Query	IQRGAHLECAFOBY-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	cid
collision energy Create New Query Add to Query	50
formula Create New Query Add to Query	C18H22N6O4
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	0.0
normalized entropy Create New Query Add to Query	NaN
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	387.177533302
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.7818234289934765 ppm
mass error Create New Query Add to Query	-6.898820000174055E-4 Da