MassBank of North America

Spectrum PB006045 for Indole-3-acetonitrile

Rating: ★★★★☆

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

SPLASH:
splash10-001i-0900000000-dba18a56ff6cbe01fe5c
Submitter:
IPB Halle Team

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
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
InChIKey Create New Query Add to Query	DMCPFOBLJMLSNX-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H8N2
total exact mass Create New Query Add to Query	156.068748256
SMILES Create New Query Add to Query	N#CCC1=CNC=2C=CC=CC21

External Identifier	Value
pubchem cid Create New Query Add to Query	351795

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB006045
date Create New Query Add to Query	2016.01.19 (Created 2009.03.27, modified 2013.06.04)
author Create New Query Add to Query	Heinz T, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	156.06875
instrument Create New Query Add to Query	micrOTOF-Q
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	15 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.0318831440083893
normalized entropy Create New Query Add to Query	0.391004444059889
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	157.076718256
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da