MassBank of North America

Spectrum RIKENPlaSMA007860 for Arctigenin

Rating: ★★★★★

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

SPLASH:
splash10-00di-0009000000-a11e6bfda1b1d18be7a6
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	C21H24O6
total exact mass Create New Query Add to Query	372.15728848799995
SMILES Create New Query Add to Query	O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3
InChI Create New Query Add to Query	InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3
InChIKey Create New Query Add to Query	NQWVSMVXKMHKTF-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	10 eV
retention time Create New Query Add to Query	6.6385
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	0.0919097859642004
normalized entropy Create New Query Add to Query	0.08365989249549191
precursor m/z Create New Query Add to Query	371.15001204783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.001185962428986054 ppm
mass error Create New Query Add to Query	-4.401699698064476E-7 Da