MassBank of North America

Spectrum RIKENPlaSMA007865 for Arctigenin

Rating: ★★★★★

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

SPLASH:
splash10-000i-2900000000-e927a1e90751a5c368f3
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	372.157288488
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	30 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	1.780504931847301
normalized entropy Create New Query Add to Query	0.5464862416042877
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	0.001185962582140889 ppm
mass error Create New Query Add to Query	-4.401700266498665E-7 Da