MassBank of North America

Spectrum RIKENPlaSMA003945 for Enterodiol

Rating: ★★★★★

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

SPLASH:
splash10-0ar0-2900000000-9df48ec30bce2a03a566
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
InChIKey Create New Query Add to Query	DWONJCNDULPHLV-HOTGVXAUSA-N
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/t15-,16-/m0/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	50 eV
retention time Create New Query Add to Query	5.26195
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	2.634752678023297
normalized entropy Create New Query Add to Query	0.8948233251446717
precursor m/z Create New Query Add to Query	303.1590856
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.287854901669305 ppm
mass error Create New Query Add to Query	-6.935839999755444E-4 Da