MassBank of North America

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Name	Value
InChIKey Create New Query Add to Query	NGHVIOIJCVXTGV-ALEPSDHESA-N
molecular formula Create New Query Add to Query	C8H12N2O3S
total exact mass Create New Query Add to Query	216.056863244
SMILES Create New Query Add to Query	O=C(O)C1N2C(=O)C(N)C2SC1(C)C
InChI Create New Query Add to Query	InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

Name	Value
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	hcd_lib.msp
formula Create New Query Add to Query	C8H12N2O3S
exact mass Create New Query Add to Query	216.0568632
retention time Create New Query Add to Query	0.296718487
spectrum entropy Create New Query Add to Query	2.019542932510376
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.2003746874014367
normalized entropy Create New Query Add to Query	0.40767517883534415
precursor m/z Create New Query Add to Query	215.0495868
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0020646402029072396 ppm
mass error Create New Query Add to Query	-4.4400002252587E-7 Da