MassBank of North America

Spectrum KO001201 for Indole-3-ethanol

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0900000000-593c6fbb6f64e16e7f05
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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      Indoles

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
InChIKey Create New Query Add to Query	MBBOMCVGYCRMEA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H11NO
total exact mass Create New Query Add to Query	161.084063972
SMILES Create New Query Add to Query	OCCC1=CNC=2C=CC=CC21

External Identifier	Value
cas Create New Query Add to Query	526-55-6
chebi Create New Query Add to Query	17890
kegg Create New Query Add to Query	C00955
pubchem sid Create New Query Add to Query	4206

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001201
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 I021
exact mass Create New Query Add to Query	161.08406
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	0.12036026698515485
normalized entropy Create New Query Add to Query	0.05019412997327989
precursor m/z Create New Query Add to Query	160
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	479.9248250000332 ppm
mass error Create New Query Add to Query	-0.07678797200000531 Da