MassBank of North America

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Name	Value
InChIKey Create New Query Add to Query	TUODPMGCCJSJRH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H12O7
total exact mass Create New Query Add to Query	256.058302724
SMILES Create New Query Add to Query	O=C(O)C(O)C(O)(C(=O)O)CC1=CC=C(O)C=C1
InChI Create New Query Add to Query	InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C11H12O7
exact mass Create New Query Add to Query	256.0583027
retention time Create New Query Add to Query	0.273542188
spectrum entropy Create New Query Add to Query	2.135993003845215
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	2.1359928783000046
normalized entropy Create New Query Add to Query	0.7130119394033723
precursor m/z Create New Query Add to Query	255.0510263
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0016624124702069778 ppm
mass error Create New Query Add to Query	-4.2400000666020787E-7 Da