MassBank of North America

Spectrum RIKENPlaSMA003084 for 7,8-Dihydroxycoumarin

Rating: ★★★★★

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

SPLASH:
splash10-004i-2900000000-f7916a8bedd521018f8c
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Phenylpropanoids and polyketides
  - Class
    Create New Query
    Add to Query
    Coumarins and derivatives
    - Subclass
      Create New Query
      Add to Query
      Hydroxycoumarins

Compound Metadata

Name	Value
compound class Create New Query Add to Query	7,8-dihydroxycoumarins
InChIKey Create New Query Add to Query	ATEFPOUAMCWAQS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H6O4
total exact mass Create New Query Add to Query	178.026608672
SMILES Create New Query Add to Query	O=C1OC=2C(O)=C(O)C=CC2C=C1
InChI Create New Query Add to Query	InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

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	3.647717
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	1.0086176443417985
normalized entropy Create New Query Add to Query	0.9180833445478611
precursor m/z Create New Query Add to Query	179.0338851
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.873970559426709 ppm
mass error Create New Query Add to Query	-6.935720000171841E-4 Da