MassBank of North America

Spectrum KO003313 for a-Lipoamide

Rating: ★★★★☆

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

SPLASH:
splash10-000i-2900000000-158c946037c5d7bb3e50
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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    Dithiolanes
    - Subclass
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      Lipoamides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
InChIKey Create New Query Add to Query	FCCDDURTIIUXBY-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H15NOS2
total exact mass Create New Query Add to Query	205.0595061
SMILES Create New Query Add to Query	N=C(O)CCCCC1SSCC1

External Identifier	Value
cas Create New Query Add to Query	940-69-2
chebi Create New Query Add to Query	17460
kegg Create New Query Add to Query	C00248
pubchem sid Create New Query Add to Query	3547

Mass Spectral Metadata

Name	Value
comment Create New Query Add to Query	KEIO_ID L031
accession Create New Query Add to Query	KO003313
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
exact mass Create New Query Add to Query	205.05951
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	20 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.4565686196380048
normalized entropy Create New Query Add to Query	0.8625608253328914
precursor m/z Create New Query Add to Query	206
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	327.553883495113 ppm
mass error Create New Query Add to Query	-0.06747609999999327 Da