MassBank of North America

Rating: ★★★☆☆

Name	Value
cas number Create New Query Add to Query	14875-96-8
molecular formula Create New Query Add to Query	[C34H30FeN4O4]4-
total exact mass Create New Query Add to Query	614.1638372596371
SMILES Create New Query Add to Query	[Fe].O=C([O-])CCC=1C=2N=C(C=C3[N-]C(=CC4=NC(=CC=5[N-]C(C2)=C(C5C)CCC(=O)[O-])C(C=C)=C4C)C(C=C)=C3C)C1C
InChI Create New Query Add to Query	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-4/b25-13-,26-13-,27-14-,28-15-,29-14?,30-15?,31-16-,32-16-;
InChIKey Create New Query Add to Query	RNQMHXMGXVQRMV-RQPPRTDQSA-J

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	616.177
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	f.vphelan/Calbicans_Ecoli/Heme_1uM_GB1_01_23510.mzXML;
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-LIBRARY
author Create New Query Add to Query	vphelan, pdorrestein
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	4.8788475777374956
normalized entropy Create New Query Add to Query	0.7073146239167148
precursor m/z Create New Query Add to Query	616.188
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1649.1602244166386 ppm
mass error Create New Query Add to Query	1.0161927403628397 Da