MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C14H15N3O3
total exact mass Create New Query Add to Query	273.11134133999997
SMILES Create New Query Add to Query	O=C1N=C(OCCCC(=O)C=2C=NC=CC2)C(=CN1)C
InChI Create New Query Add to Query	InChI=1S/C14H15N3O3/c1-10-8-16-14(19)17-13(10)20-7-3-5-12(18)11-4-2-6-15-9-11/h2,4,6,8-9H,3,5,7H2,1H3,(H,16,17,19)
InChIKey Create New Query Add to Query	JTPVWEZEBUJXPX-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	C14H15N3O3
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	0.6499067812213535
normalized entropy Create New Query Add to Query	0.591570645918462
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	274.118621421
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.5168629420019477 ppm
mass error Create New Query Add to Query	-6.899189999671762E-4 Da