MassBank of North America

Spectrum KO001805 for Succinimide

Rating: ★★★☆☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0006-9000000000-2e59d1daee2d53691650
Submitter:
Yuji Kakazu

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Organoheterocyclic compounds
  - Class
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    Pyrrolidines
    - Subclass
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      Pyrrolidones

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
InChIKey Create New Query Add to Query	KZNICNPSHKQLFF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H5NO2
total exact mass Create New Query Add to Query	99.0320284
SMILES Create New Query Add to Query	O=C1N=C(O)CC1

External Identifier	Value
cas Create New Query Add to Query	123-56-8
chebi Create New Query Add to Query	9307
kegg Create New Query Add to Query	C07273
pubchem sid Create New Query Add to Query	9482

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001805
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID S015
exact mass Create New Query Add to Query	99.03203
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.2831876967306043
normalized entropy Create New Query Add to Query	0.4085534857140105
precursor m/z Create New Query Add to Query	98
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	252.5755102040511 ppm
mass error Create New Query Add to Query	-0.02475239999999701 Da