MassBank of North America

Spectrum CB000137 for evodiamine

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0609000000-c7ebdf5605b530692b41
Submitter:
Toshihiko Nogawa

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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      Pyridoindoles

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Alkaloids
InChI Create New Query Add to Query	InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
InChIKey Create New Query Add to Query	TXDUTHBFYKGSAH-SFHVURJKSA-N
molecular formula Create New Query Add to Query	C19H17N3O
total exact mass Create New Query Add to Query	303.13716216399996
SMILES Create New Query Add to Query	O=C1C=2C=CC=CC2N(C)C3C=4NC=5C=CC=CC5C4CCN13

External Identifier	Value
cas Create New Query Add to Query	518-17-2
chemspider Create New Query Add to Query	133343 390624
pubchem cid Create New Query Add to Query	442088

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	CB000137
date Create New Query Add to Query	2018.04.04
author Create New Query Add to Query	Nogawa T, Okano A, CSRS, RIKEN
license Create New Query Add to Query	BY-CC
exact mass Create New Query Add to Query	303.3668
instrument Create New Query Add to Query	ABSciex API3200 LC/MS system
instrument type Create New Query Add to Query	LC-ESI-QQQ
ms level Create New Query Add to Query	MS1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	4.43235971609515
normalized entropy Create New Query Add to Query	0.8943733638357668
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	304.14513216399996
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da