MassBank of North America

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Name	Value
molecular formula Create New Query Add to Query	C14H15N5O2
total exact mass Create New Query Add to Query	285.12257472
SMILES Create New Query Add to Query	O=C1C=2N=CNC2N=CN1CCCC(O)C=3C=NC=CC3
InChI Create New Query Add to Query	InChI=1S/C14H15N5O2/c20-11(10-3-1-5-15-7-10)4-2-6-19-9-18-13-12(14(19)21)16-8-17-13/h1,3,5,7-9,11,20H,2,4,6H2,(H,16,17)
InChIKey Create New Query Add to Query	WKDIMSDPIZRMBG-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	20
formula Create New Query Add to Query	C14H15N5O2
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	0.6909598949057596
normalized entropy Create New Query Add to Query	0.9968444138336987
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	286.129854795
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.4112303850811703 ppm
mass error Create New Query Add to Query	-6.899249999605672E-4 Da