MassBank of North America

Spectrum MT000032 for Indoleacetic acid

Rating: ★★★★☆

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

SPLASH:
splash10-001i-0900000000-8f8efcaf5d2147faaa3f
Submitter:
Anne Evans

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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      Indolyl carboxylic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Phytohormone
InChI Create New Query Add to Query	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
InChIKey Create New Query Add to Query	SEOVTRFCIGRIMH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H9NO2
total exact mass Create New Query Add to Query	175.063328528
SMILES Create New Query Add to Query	O=C(O)CC1=CNC=2C=CC=CC21

External Identifier	Value
cas Create New Query Add to Query	87-51-4
hmdb Create New Query Add to Query	HMDB00197
kegg Create New Query Add to Query	C00954

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000032
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	175.06333
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.141299898571498
normalized entropy Create New Query Add to Query	0.10192633147360684
precursor m/z Create New Query Add to Query	176.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	162.98394094261508 ppm
mass error Create New Query Add to Query	0.02870147199999451 Da