MassBank of North America

Rating: ★★★☆☆

Name	Value
molecular formula Create New Query Add to Query	C16H22O7
total exact mass Create New Query Add to Query	326.136553044
SMILES Create New Query Add to Query	O=C(OC1C=CC(O)C(OC(=O)C)CCC(=O)OC1C)C=CC
InChI Create New Query Add to Query	InChI=1S/C16H22O7/c1-4-5-15(19)23-13-7-6-12(18)14(22-11(3)17)8-9-16(20)21-10(13)2/h4-7,10,12-14,18H,8-9H2,1-3H3/b5-4+,7-6?
InChIKey Create New Query Add to Query	GXBAKQFLYWSOJH-DBYMJTHYSA-N

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C16H22O7
exact mass Create New Query Add to Query	326.136553
retention time Create New Query Add to Query	4.005484163
spectrum entropy Create New Query Add to Query	2.0538666248321533
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	2.0538667049684607
normalized entropy Create New Query Add to Query	0.7782577066137054
precursor m/z Create New Query Add to Query	309.1332648
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	13.203871807991344 ppm
mass error Create New Query Add to Query	0.0040817560000050435 Da