MassBank of North America

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Name	Value
molecular formula Create New Query Add to Query	C14H16N6O
total exact mass Create New Query Add to Query	284.138559132
SMILES Create New Query Add to Query	OCCCC(NC=1N=CN=C2NC=NC21)C=3C=NC=CC3
InChI Create New Query Add to Query	InChI=1S/C14H16N6O/c21-6-2-4-11(10-3-1-5-15-7-10)20-14-12-13(17-8-16-12)18-9-19-14/h1,3,5,7-9,11,21H,2,4,6H2,(H2,16,17,18,19,20)
InChIKey Create New Query Add to Query	CGCQDMGUXRMWTJ-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	0
formula Create New Query Add to Query	C14H16N6O1
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	285.145839202
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.4195688843021275 ppm
mass error Create New Query Add to Query	-6.899300000213771E-4 Da