MassBank of North America

Spectrum KO003124 for 5-Hydroxy-3-indoleaceacetate

Rating: ★★★★☆

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

SPLASH:
splash10-003r-1900000000-9aa2c699af3e125036f7
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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    Indoles and derivatives
    - Subclass
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      Indolyl carboxylic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
InChIKey Create New Query Add to Query	DUUGKQCEGZLZNO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H9NO3
total exact mass Create New Query Add to Query	191.05824314799997
SMILES Create New Query Add to Query	O=C(O)CC1=CNC=2C=CC(O)=CC21

External Identifier	Value
kegg Create New Query Add to Query	C05635
pubchem sid Create New Query Add to Query	7946

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003124
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 H057
exact mass Create New Query Add to Query	191.05824
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	2.774832830243307
normalized entropy Create New Query Add to Query	0.7472139439873302
precursor m/z Create New Query Add to Query	192
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	344.86014583319974 ppm
mass error Create New Query Add to Query	-0.06621314799997435 Da