MassBank of North America

Spectrum PB000616 for 1H-indole-3-carboxylic acid

Rating: ★★★★☆

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

SPLASH:
splash10-014l-1900000000-1995f9dbe32f987d490a
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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      Indolecarboxylic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Indole
InChI Create New Query Add to Query	InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
InChIKey Create New Query Add to Query	KMAKOBLIOCQGJP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H7NO2
total exact mass Create New Query Add to Query	161.047678464
SMILES Create New Query Add to Query	O=C(O)C1=CNC=2C=CC=CC21

External Identifier	Value
pubchem cid Create New Query Add to Query	69867

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB000616
date Create New Query Add to Query	2016.01.19 (Created 2008.01.02, modified 2013.06.04)
author Create New Query Add to Query	Boettcher C, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	161.04768
instrument Create New Query Add to Query	API QSTAR Pulsar i
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	25 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	1.5931285623428135
normalized entropy Create New Query Add to Query	0.8187061273698759
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	162.055648464
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da