MassBank of North America

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Name	Value
InChIKey Create New Query Add to Query	NPBNRBWMDNZEBN-YTEKVJICSA-N
molecular formula Create New Query Add to Query	C22H34O3
total exact mass Create New Query Add to Query	346.25079494799996
SMILES Create New Query Add to Query	O=C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChI Create New Query Add to Query	InChI=1S/C22H34O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/t13?,15-,16?,17+,18?,19?,21-,22+/m0/s1

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C22H34O3
exact mass Create New Query Add to Query	346.2507949
retention time Create New Query Add to Query	4.648053097
spectrum entropy Create New Query Add to Query	1.0814073085784912
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	1.0814072910906252
normalized entropy Create New Query Add to Query	0.7800704680188063
precursor m/z Create New Query Add to Query	345.2435185
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.001297634730901595 ppm
mass error Create New Query Add to Query	-4.4799998022426735E-7 Da