MassBank of North America

Spectrum KO003573 for Methoxamine

Rating: ★★★★☆

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

SPLASH:
splash10-0006-0900000000-1b92cefe5d27ce45aad1
Submitter:
Yuji Kakazu

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Methoxybenzenes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
InChIKey Create New Query Add to Query	WJAJPNHVVFWKKL-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H17NO3
total exact mass Create New Query Add to Query	211.12084340399997
SMILES Create New Query Add to Query	OC(C1=CC(OC)=CC=C1OC)C(N)C

External Identifier	Value
cas Create New Query Add to Query	390-28-3
kegg Create New Query Add to Query	C07513
pubchem sid Create New Query Add to Query	9716

Mass Spectral Metadata

Name	Value
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID M169
exact mass Create New Query Add to Query	211.12084
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
accession Create New Query Add to Query	KO003573
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.3884972046325292
normalized entropy Create New Query Add to Query	0.3290661616589176
precursor m/z Create New Query Add to Query	212
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	607.6103962262756 ppm
mass error Create New Query Add to Query	-0.12881340399997043 Da