MassBank of North America

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Name	Value
InChIKey Create New Query Add to Query	UPALKCDWIDYZDP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H11ClO5
total exact mass Create New Query Add to Query	258.029501132
SMILES Create New Query Add to Query	O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12
InChI Create New Query Add to Query	InChI=1S/C11H11ClO5/c1-4-9(13)5-3-6(16-2)8(12)10(14)7(5)11(15)17-4/h3-4,9,13-14H,1-2H3

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C11H11ClO5
exact mass Create New Query Add to Query	258.0295011
retention time Create New Query Add to Query	3.780932555
spectrum entropy Create New Query Add to Query	1.1947176456451416
origin Create New Query Add to Query	hcd_lib.msp
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.1947176307209988
normalized entropy Create New Query Add to Query	0.6667846054335183
precursor m/z Create New Query Add to Query	257.0222247
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0016807886409359225 ppm
mass error Create New Query Add to Query	-4.3200003574384027E-7 Da