MassBank of North America

Spectrum RIKENPlaSMA004002 for Matairesinol

Rating: ★★★★★

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

SPLASH:
splash10-0a4l-0009000000-adc76062d3cced507af7
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
  Lignans, neolignans and related compounds
  - Class
    Create New Query
    Add to Query
    Furanoid lignans
    - Subclass
      Create New Query
      Add to Query
      Tetrahydrofuran lignans
      - Intermediate Parent 1
        Create New Query
        Add to Query
        9,9'-epoxylignans

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Dibenzylbutyrolactone lignans
InChIKey Create New Query Add to Query	MATGKVZWFZHCLI-LSDHHAIUSA-N
molecular formula Create New Query Add to Query	C20H22O6
total exact mass Create New Query Add to Query	358.141638424
SMILES Create New Query Add to Query	O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3
InChI Create New Query Add to Query	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/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	5.957433
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	1.8214035221760658
normalized entropy Create New Query Add to Query	0.6185910236427105
precursor m/z Create New Query Add to Query	359.1489149
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.9310207304340399 ppm
mass error Create New Query Add to Query	-6.935239999847909E-4 Da