MassBank of North America

Spectrum RIKENPlaSMA004254 for epsilon-Viniferin

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-0a4i-0000900000-7c4d866728636df75d0d
Submitter:
Ryo Nakabayashi

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
  Phenylpropanoids and polyketides
  - Class
    Create New Query
    Add to Query
    2-arylbenzofuran flavonoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	2-arylbenzofuran flavonoids
InChIKey Create New Query Add to Query	FQWLMRXWKZGLFI-YVYUXZJTSA-N
molecular formula Create New Query Add to Query	C28H22O6
total exact mass Create New Query Add to Query	454.141638424
SMILES Create New Query Add to Query	OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32
InChI Create New Query Add to Query	InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	10 eV
retention time Create New Query Add to Query	5.807217
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.4338079237507227
normalized entropy Create New Query Add to Query	0.2229331729223596
precursor m/z Create New Query Add to Query	455.1489149
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.523729876708953 ppm
mass error Create New Query Add to Query	-6.935239999847909E-4 Da