MassBank of North America

Spectrum RIKENPlaSMA007441 for Isofraxidin

Rating: ★★★★★

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

SPLASH:
splash10-05fr-0090000000-22244300659ac6a1092a
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-hydroxycoumarins
InChIKey Create New Query Add to Query	HOEVRHHMDJKUMZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H10O5
total exact mass Create New Query Add to Query	222.05282341999998
SMILES Create New Query Add to Query	O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1
InChI Create New Query Add to Query	InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,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	10 eV
retention time Create New Query Add to Query	4.277633
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	0.9760601647921541
normalized entropy Create New Query Add to Query	0.6064602786173771
precursor m/z Create New Query Add to Query	221.04554694783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0021360756070208826 ppm
mass error Create New Query Add to Query	-4.7217000087584893E-7 Da