MassBank of North America

Spectrum PB000508 for 3-Formylindole

Rating: ★★★★☆

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

SPLASH:
splash10-00kf-9400000000-74dbc81ab5e686655977
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organoheterocyclic compounds
  - Class
    Create New Query
    Add to Query
    Indoles and derivatives
    - Subclass
      Create New Query
      Add to Query
      Indoles

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Indole
InChI Create New Query Add to Query	InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
InChIKey Create New Query Add to Query	OLNJUISKUQQNIM-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H7NO
total exact mass Create New Query Add to Query	145.052763844
SMILES Create New Query Add to Query	O=CC1=CNC=2C=CC=CC12

External Identifier	Value
kegg Create New Query Add to Query	C08493
pubchem cid Create New Query Add to Query	10256

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB000508
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	145.05276
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	35 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	1.125035899625979
normalized entropy Create New Query Add to Query	0.5410279044041513
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	146.060733844
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da