MassBank of North America

Spectrum CCMSLIB00005463581 for 5-HYDROXYINDOLEACETATE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0gvp-0900000000-2a474bc983d289fe5242
Submitter:
GNPS 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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      Indolyl carboxylic acids and derivatives

Compound Metadata

Name	Value
cas number Create New Query Add to Query	54-16-0
pubmed id Create New Query Add to Query	na
InChI Create New Query Add to Query	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
molecular formula Create New Query Add to Query	C10H9NO3
total exact mass Create New Query Add to Query	191.05824314799997
SMILES Create New Query Add to Query	O=C(O)CC1=CNC=2C=CC(O)=CC21
InChIKey Create New Query Add to Query	DUUGKQCEGZLZNO-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	191.058
charge state Create New Query Add to Query	-1
source file Create New Query Add to Query	MSV000084072/peak/negative/GNPS00001_E8_n.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-MSMLS
author Create New Query Add to Query	mpanitchpakdi, Dorrestein, Fernando Vargas
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.5464914457528174
normalized entropy Create New Query Add to Query	0.6770422650811937
precursor m/z Create New Query Add to Query	190.051
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.172858864220201 ppm
mass error Create New Query Add to Query	3.285200000391342E-5 Da