MassBank of North America

Spectrum CCMSLIB00000852573 for NCGC00016333-05_C14H13NO4_4,7,8-Trimethoxyfuro[2,3-b]quinoline

Rating: ★★★★☆

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

SPLASH:
splash10-0gc0-0090000000-9c3f1d839bfac00029ce
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organoheterocyclic compounds
  - Class
    Create New Query
    Add to Query
    Quinolines and derivatives
    - Subclass
      Create New Query
      Add to Query
      Furanoquinolines

Compound Metadata

Name	Value
cas number Create New Query Add to Query	5255-76-5
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
molecular formula Create New Query Add to Query	C14H13NO4
total exact mass Create New Query Add to Query	259.084457896
SMILES Create New Query Add to Query	N1=C2OC=CC2=C(OC)C=3C=CC(OC)=C(OC)C13
InChIKey Create New Query Add to Query	SLSIBLKBHNKZTB-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	isolated
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
ms level Create New Query Add to Query	MS2
exact mass Create New Query Add to Query	259.084
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	C2_GC2_01_7896.mzXML
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	2.0292426145394296
normalized entropy Create New Query Add to Query	0.5395199808891952
precursor m/z Create New Query Add to Query	282.074
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	0.8079298340598787 ppm
mass error Create New Query Add to Query	-2.2789600001260624E-4 Da