MassBank of North America

Spectrum RIKENPlaSMA007966 for Matairesinol

Rating: ★★★★★

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

SPLASH:
splash10-00ei-3910000000-62d28603f41fbcd8780c
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
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Organic compounds
- Superclass
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  Lignans, neolignans and related compounds
  - Class
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    Furanoid lignans
    - Subclass
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      Tetrahydrofuran lignans
      - Intermediate Parent 1
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        9,9'-epoxylignans

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Dibenzylbutyrolactone lignans
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
InChIKey Create New Query Add to Query	MATGKVZWFZHCLI-UHFFFAOYSA-N

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	30 eV
retention time Create New Query Add to Query	5.9634
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	negative
spectral entropy Create New Query Add to Query	2.876062900658827
normalized entropy Create New Query Add to Query	0.6621067523396318
precursor m/z Create New Query Add to Query	357.13436194783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.00133330783753856 ppm
mass error Create New Query Add to Query	-4.7617004383937456E-7 Da