MassBank of North America

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Name	Value
molecular formula Create New Query Add to Query	C14H17N5O2
total exact mass Create New Query Add to Query	287.13822478400004
SMILES Create New Query Add to Query	O=C1C=2N=CNC2N=C3N=CC(N31)CC(=O)CCCCC
InChI Create New Query Add to Query	InChI=1S/C14H17N5O2/c1-2-3-4-5-10(20)6-9-7-15-14-18-12-11(16-8-17-12)13(21)19(9)14/h7-9H,2-6H2,1H3,(H,16,17)
InChIKey Create New Query Add to Query	AFCDXXQBSNEZSM-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	C14H17N5O2
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	288.145504865
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.3943424012366803 ppm
mass error Create New Query Add to Query	-6.899190000240196E-4 Da