MassBank of North America

Spectrum RIKENPlaSMA007891 for Enterodiol

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0139000000-198e787283865ec50206
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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    Dibenzylbutane lignans
    - Subclass
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      Dibenzylbutanediol lignans

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Dibenzylbutanediol lignans
molecular formula Create New Query Add to Query	C18H22O4
total exact mass Create New Query Add to Query	302.151809184
SMILES Create New Query Add to Query	OC1=CC=CC(=C1)CC(CO)C(CO)CC=2C=CC=C(O)C2
InChI Create New Query Add to Query	InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2
InChIKey Create New Query Add to Query	DWONJCNDULPHLV-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	5.242133
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	1.4947173071567226
normalized entropy Create New Query Add to Query	0.5391053116414773
precursor m/z Create New Query Add to Query	301.14453274783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0014483743341715816 ppm
mass error Create New Query Add to Query	-4.361700121080503E-7 Da