MassBank of North America

Spectrum RIKENPlaSMA008032 for Enterolactone

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0900000000-cdfd82ba6f67e064504a
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	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
InChIKey Create New Query Add to Query	HVDGDHBAMCBBLR-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	50 eV
retention time Create New Query Add to Query	6.182066
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	2.675443582982062
normalized entropy Create New Query Add to Query	0.7354997147842968
precursor m/z Create New Query Add to Query	297.11323264783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.00137378608271541 ppm
mass error Create New Query Add to Query	-4.081700240021746E-7 Da