MassBank of North America

Spectrum KO002093 for 4-Aminoindole

Rating: ★★★★☆

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

SPLASH:
splash10-001i-0900000000-8a611533a5132d4a2d00
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/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2
InChIKey Create New Query Add to Query	LUNUNJFSHKSXGQ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H8N2
total exact mass Create New Query Add to Query	132.068748256
SMILES Create New Query Add to Query	NC1=CC=CC=2NC=CC12

External Identifier	Value
cas Create New Query Add to Query	5192-23-4
pubchem sid Create New Query Add to Query	10405816

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002093
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 A035
exact mass Create New Query Add to Query	132.06875
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	positive
spectral entropy Create New Query Add to Query	0.3688962605850274
normalized entropy Create New Query Add to Query	0.11607615234907434
precursor m/z Create New Query Add to Query	133
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	576.8289924811457 ppm
mass error Create New Query Add to Query	-0.07671825599999238 Da