MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C12H17N3O2
total exact mass Create New Query Add to Query	235.132076784
SMILES Create New Query Add to Query	O=C1NC=CC2=NC=C(N12)C(O)CCCCC
InChI Create New Query Add to Query	InChI=1S/C12H17N3O2/c1-2-3-4-5-10(16)9-8-14-11-6-7-13-12(17)15(9)11/h6-8,10,16H,2-5H2,1H3,(H,13,17)/t10-/m1/s1
InChIKey Create New Query Add to Query	OJQWXOUPKULSPQ-SNVBAGLBSA-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	40
formula Create New Query Add to Query	C12H17N3O2
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	1.2327871663970775
normalized entropy Create New Query Add to Query	0.8892679657163106
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	236.139356861
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.9216773059470604 ppm
mass error Create New Query Add to Query	-6.89922999981718E-4 Da