MassBank of North America

Spectrum MetaboBASE0272 for Scopoletin

Rating: ★★★★☆

Originally submitted to the Bruker Sumner MetaboBASE Plant Library as MetaboBASE

SPLASH:
splash10-004i-0903000010-279e9ecfac68f75b37fd
Submitter:
Aiko Barsch

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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  Phenylpropanoids and polyketides
  - Class
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    Coumarins and derivatives
    - Subclass
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      Hydroxycoumarins

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChIKey Create New Query Add to Query	RODXRVNMMDRFIK-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H8O4
total exact mass Create New Query Add to Query	192.042258736
SMILES Create New Query Add to Query	O=C1OC=2C=C(O)C(OC)=CC2C=C1

External Identifier	Value
cas number Create New Query Add to Query	92-61-5

Mass Spectral Metadata

Name	Value
license Create New Query Add to Query	License CC-BY-NC-SA 4.0 International
author Create New Query Add to Query	Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
instrument type Create New Query Add to Query	LC-ESI-TOF
instrument Create New Query Add to Query	impact HD
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	negative
collision gas Create New Query Add to Query	Nitrogen
collision energy Create New Query Add to Query	10
peak width Create New Query Add to Query	0.021
date Create New Query Add to Query	2013-11-07 07:28:02+01:00
column Create New Query Add to Query	Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
retention time Create New Query Add to Query	262.8
raw data file Create New Query Add to Query	C:\Data\Confirmed Standards\Confirmed Stds 6Nov13\Scopolein (vial 77).d
spectral entropy Create New Query Add to Query	2.1659360228345665
normalized entropy Create New Query Add to Query	0.6815290547163046