MassBank of North America

Spectrum KO009241 for Sanguinarine

Rating: ★★★★☆

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

SPLASH:
splash10-00kb-0090000000-f6db2301c4e56869fe39
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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  Alkaloids and derivatives
  - Class
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    Benzophenanthridine alkaloids
    - Subclass
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      Quaternary benzophenanthridine alkaloids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
InChIKey Create New Query Add to Query	INVGWHRKADIJHF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	[C20H14NO4]+
total exact mass Create New Query Add to Query	332.09173434809077
SMILES Create New Query Add to Query	O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C

External Identifier	Value
cas Create New Query Add to Query	2447-54-3
chebi Create New Query Add to Query	17183
kegg Create New Query Add to Query	C06162
pubchem sid Create New Query Add to Query	8418

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO009241
date Create New Query Add to Query	2012.10.22 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	332.09228
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS3
collision energy Create New Query Add to Query	1.20/0.70
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	332/246
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	1.929873713480915
normalized entropy Create New Query Add to Query	0.6960548089952211
precursor m/z Create New Query Add to Query	246.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	354063.8388133771 ppm
mass error Create New Query Add to Query	-87.09970434809077 Da