MassBank of North America

Rating: ★★★★☆

Name	Value
molecular formula Create New Query Add to Query	C9H11ClN2O5
total exact mass Create New Query Add to Query	262.035649132
SMILES Create New Query Add to Query	O=C1NC(=O)N(C=C1Cl)C2OC(CO)C(O)C2
InChI Create New Query Add to Query	InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey Create New Query Add to Query	NJCXGFKPQSFZIB-RRKCRQDMSA-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	30
formula Create New Query Add to Query	C9H11Cl1N2O5
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	2.601425229696587
normalized entropy Create New Query Add to Query	0.8416012620176808
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	263.042929259
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.6226631597446497 ppm
mass error Create New Query Add to Query	-6.898729999988973E-4 Da