MassBank of North America

Spectrum KO001231 for Isethionate

Rating: ★★★★☆

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

SPLASH:
splash10-004i-0900000000-b8df238a554a2725a4d6
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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  Organic acids and derivatives
  - Class
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    Organic sulfonic acids and derivatives
    - Subclass
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      Organosulfonic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKey Create New Query Add to Query	SUMDYPCJJOFFON-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C2H6O4S
total exact mass Create New Query Add to Query	125.998679672
SMILES Create New Query Add to Query	O=S(=O)(O)CCO

External Identifier	Value
cas Create New Query Add to Query	107-36-8
kegg Create New Query Add to Query	C05123
pubchem sid Create New Query Add to Query	7545

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001231
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 I041
exact mass Create New Query Add to Query	125.99868
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	10 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.09663210310540561
normalized entropy Create New Query Add to Query	0.046470218646946566
precursor m/z Create New Query Add to Query	125
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	68.77062400008072 ppm
mass error Create New Query Add to Query	0.00859632800001009 Da