MassBank of North America

Spectrum CCMSLIB00000853422 for NCGC00169065-03_C16H15NO4_2(1H)-Quinolinone, 3,4-dihydro-3,4-dihydroxy-4-(4-methoxyphenyl)-

Rating: ★★★★☆

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

SPLASH:
splash10-014i-0890000000-45a48a180d247d23f1f2
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
      Phenylquinolines

Compound Metadata

Name	Value
cas number Create New Query Add to Query	n/a
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)
molecular formula Create New Query Add to Query	C16H15NO4
total exact mass Create New Query Add to Query	285.10010796000006
SMILES Create New Query Add to Query	OC1=NC=2C=CC=CC2C(O)(C3=CC=C(OC)C=C3)C1O
InChIKey Create New Query Add to Query	VJLVPUFVTPJHDI-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
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
exact mass Create New Query Add to Query	285.1
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	A10_RA10_01_7945.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	3.7068419921476474
normalized entropy Create New Query Add to Query	0.5923679933599516
precursor m/z Create New Query Add to Query	268.096
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	12.167432561189209 ppm
mass error Create New Query Add to Query	0.003262039999924582 Da