MassBank of North America

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Name	Value
InChIKey Create New Query Add to Query	BPIMOIWHAHUBPJ-SSDOTTSWSA-N
molecular formula Create New Query Add to Query	C13H16O4
total exact mass Create New Query Add to Query	236.104858992
SMILES Create New Query Add to Query	O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CC
InChI Create New Query Add to Query	InChI=1S/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3/t7-/m1/s1

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C13H16O4
exact mass Create New Query Add to Query	236.104859
retention time Create New Query Add to Query	2.95806877
spectrum entropy Create New Query Add to Query	2.245039939880371
origin Create New Query Add to Query	hcd_lib.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.2450397608767387
normalized entropy Create New Query Add to Query	0.8506976092118611
precursor m/z Create New Query Add to Query	219.1015708
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	18.62975233400351 ppm
mass error Create New Query Add to Query	0.004081807999995135 Da