MassBank of North America

Spectrum RIKENPlaSMA004015 for Enterolactone

Rating: ★★★★★

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

SPLASH:
splash10-001i-0970000000-5f268d2b58eff8a3950c
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
InChIKey Create New Query Add to Query	HVDGDHBAMCBBLR-PBHICJAKSA-N
molecular formula Create New Query Add to Query	C18H18O4
total exact mass Create New Query Add to Query	298.120509056
SMILES Create New Query Add to Query	O=C1OCC(CC=2C=CC=C(O)C2)C1CC=3C=CC=C(O)C3
InChI Create New Query Add to Query	InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/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	6.179266
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	2.579819735104291
normalized entropy Create New Query Add to Query	0.6300934608454546
precursor m/z Create New Query Add to Query	299.1277855
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.318594372061229 ppm
mass error Create New Query Add to Query	-6.935559999874386E-4 Da