MassBank of North America

Rating: ★★★☆☆

Name	Value
molecular formula Create New Query Add to Query	C27H22N6O8
total exact mass Create New Query Add to Query	558.149911664
SMILES Create New Query Add to Query	O=C1NC(=NC2=C1N=CN2C3OC(CO)C(O)C3)NC=4C=5NC(=O)C6=CC=7OCOC7C(=C8C=CC=C(OC)C84)C65
InChI Create New Query Add to Query	InChI=1S/C27H22N6O8/c1-38-13-4-2-3-10-17(13)20(21-18-11(25(36)29-21)5-14-23(19(10)18)40-9-39-14)30-27-31-24-22(26(37)32-27)28-8-33(24)16-6-12(35)15(7-34)41-16/h2-5,8,12,15-16,34-35H,6-7,9H2,1H3,(H,29,36)(H2,30,31,32,37)/t12-,15+,16-/m0/s1
InChIKey Create New Query Add to Query	HVODVMKVQNQEKN-MAZHCROVSA-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	20
formula Create New Query Add to Query	C27H22N6O8
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	559.157191822
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.2337174771814783 ppm
mass error Create New Query Add to Query	-6.898420000425176E-4 Da