MassBank of North America

Spectrum KZ000215 for Indole-3-acetonitrile

Rating: ★★★★☆

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

SPLASH:
splash10-004i-1930000000-26ddd3b2caf5e0b3a5b6
Submitter:
Daisuke Shibata

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
cas Create New Query Add to Query	771-51-7
kegg Create New Query Add to Query	C02938

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KZ000215
date Create New Query Add to Query	2016.01.19 (Created 2009.03.11, modified 2011.05.06)
author Create New Query Add to Query	Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	MassBase peak ID: MDGC1_01405_P000073
exact mass Create New Query Add to Query	156.06875
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
column Create New Query Add to Query	DB-17MS
retention index Create New Query Add to Query	2265.6
retention time Create New Query Add to Query	1019.61 sec
derivatization type Create New Query Add to Query	1 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.368894860869102
normalized entropy Create New Query Add to Query	0.7074279324936448