MassBank of North America

Spectrum RIKENPlaSMA003602 for Scoparone

Rating: ★★★★★

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

SPLASH:
splash10-0f6x-0900000000-562170701f98f3c5cfa5
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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- Add to Query
Organic compounds
- Superclass
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  Phenylpropanoids and polyketides
  - Class
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    Add to Query
    Coumarins and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Coumarins and derivatives
InChIKey Create New Query Add to Query	GUAFOGOEJLSQBT-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H10O4
total exact mass Create New Query Add to Query	206.0579088
SMILES Create New Query Add to Query	O=C1OC=2C=C(OC)C(OC)=CC2C=C1
InChI Create New Query Add to Query	InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

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	5.000916
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	3.2319828909752637
normalized entropy Create New Query Add to Query	0.7831058040383999
precursor m/z Create New Query Add to Query	207.0651853
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.349186870822687 ppm
mass error Create New Query Add to Query	-6.935000000112268E-4 Da