MassBank of North America

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Name	Value
InChIKey Create New Query Add to Query	BJRNKVDFDLYUGJ-RMPHRYRLSA-N
molecular formula Create New Query Add to Query	C12H16O7
total exact mass Create New Query Add to Query	272.089602852
SMILES Create New Query Add to Query	OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
InChI Create New Query Add to Query	InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C12H16O7
exact mass Create New Query Add to Query	272.0896029
retention time Create New Query Add to Query	0.412905312
spectrum entropy Create New Query Add to Query	0.9281372427940368
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	0.9281372190307398
normalized entropy Create New Query Add to Query	0.3870632840222389
precursor m/z Create New Query Add to Query	271.0823264
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0016673901274520107 ppm
mass error Create New Query Add to Query	-4.5199999476608355E-7 Da