MassBank of North America

Spectrum CCMSLIB00004751333 for Divaricatinic acid

Rating: ★★★☆☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-06di-0930000000-43a55db0a8d2beeed72a
Submitter:
GNPS 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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives
      - Intermediate Parent 1
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        Methoxybenzoic acids and derivatives

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C11H14O4
total exact mass Create New Query Add to Query	210.089208928
SMILES Create New Query Add to Query	O=C(O)C1=C(O)C=C(OC)C=C1CCC
InChI Create New Query Add to Query	InChI=1S/C11H14O4/c1-3-4-7-5-8(15-2)6-9(12)10(7)11(13)14/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKey Create New Query Add to Query	INFZQUVBGYTJCV-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Isolated
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	210.089
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	NEG_146_Divaricatinic_acid.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	LDB_NEGATIVE
author Create New Query Add to Query	Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	4.096483376768792
normalized entropy Create New Query Add to Query	0.45555412949083346
precursor m/z Create New Query Add to Query	209.082
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.3207927988966392 ppm
mass error Create New Query Add to Query	6.707199997890712E-5 Da