MassBank of North America

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-014i-0090000000-cecd035cc60695427f78
Submitter:
IPB Halle Team

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
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      Furanocoumarins
      - Intermediate Parent 1
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        Linear furanocoumarins
        Intermediate Parent 2
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        Psoralens

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChIKey Create New Query Add to Query	QXKHYNVANLEOEG-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H8O4
total exact mass Create New Query Add to Query	216.042258736
SMILES Create New Query Add to Query	O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1

External Identifier	Value
pubchem cid Create New Query Add to Query	4114

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB006122
date Create New Query Add to Query	2016.01.19 (Created 2009.04.17, modified 2013.06.04)
author Create New Query Add to Query	Heinz T, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	216.04226
instrument Create New Query Add to Query	micrOTOF-Q
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	10 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.8423878042420598
normalized entropy Create New Query Add to Query	0.30382717692134065
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	217.050228736
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da

Spectrum PB006122 for Xanthotoxin

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata