MassBank of North America

Spectrum RIKENPlaSMA006781 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-0900000000-40e351c001d9b9723299
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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  Phenylpropanoids and polyketides
  - Class
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    Coumarins and derivatives
    - Subclass
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      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	10 eV
retention time Create New Query Add to Query	3.638
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	1.6073016791062362
normalized entropy Create New Query Add to Query	0.593527283376078
precursor m/z Create New Query Add to Query	177.01933224783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0023961791062016634 ppm
mass error Create New Query Add to Query	-4.2417002532602055E-7 Da