MassBank of North America

Rating: ★★★☆☆

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
InChIKey Create New Query Add to Query	KSPQDMRTZZYQLM-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H7NO4
total exact mass Create New Query Add to Query	169.037507704
SMILES Create New Query Add to Query	O=C(O)CNC(=O)C=1OC=CC1

Name	Value
formula Create New Query Add to Query	C7H7NO4
retention time Create New Query Add to Query	CCS:
instrumenttype Create New Query Add to Query	ESI-Orbitrap
instrument Create New Query Add to Query	Orbitrap
origin Create New Query Add to Query	GNPS-NUTRI-METAB-FEM-NEG.msp
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.3216454085680467
normalized entropy Create New Query Add to Query	0.6760786427904376
precursor m/z Create New Query Add to Query	168.03
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	1.3789442362378312 ppm
mass error Create New Query Add to Query	-2.3170400001504277E-4 Da