MassBank of North America

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Name	Value
InChIKey Create New Query Add to Query	UAPZTGRENZINFN-WEDRDYHSSA-N
molecular formula Create New Query Add to Query	C36H48O20
total exact mass Create New Query Add to Query	800.2738939359999
SMILES Create New Query Add to Query	O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5
InChI Create New Query Add to Query	InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-3-6-18(38)20(40)11-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-4-7-19(39)21(12-16)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1

Name	Value
retention time Create New Query Add to Query	2.2827725662153235
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C36H48O20
exact mass Create New Query Add to Query	800.273893936
spectrum entropy Create New Query Add to Query	2.759381
origin Create New Query Add to Query	neg.msp
spectral entropy Create New Query Add to Query	2.7702169880948535
normalized entropy Create New Query Add to Query	0.7509643572129835
ionization mode Create New Query Add to Query	negative
precursor m/z Create New Query Add to Query	799.2664865524541
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.1643801510009436 ppm
mass error Create New Query Add to Query	-1.3138354574948607E-4 Da