MassBank of North America

Spectrum CCMSLIB00005719964 for Rhizonic acid

Rating: ★★★★☆

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

SPLASH:
splash10-004i-0900000000-2c3b57b07f3b285fceef
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
InChI Create New Query Add to Query	InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13)
molecular formula Create New Query Add to Query	C10H12O4
total exact mass Create New Query Add to Query	196.073558864
SMILES Create New Query Add to Query	O=C(O)C1=C(O)C(=C(OC)C=C1C)C
InChIKey Create New Query Add to Query	BMRVNZZVDSVOQG-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
normalized entropy Create New Query Add to Query	0.23574978570513244
precursor m/z Create New Query Add to Query	197.081
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	Orbitrap
exact mass Create New Query Add to Query	196.074
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	POS_141_Rhizonic_acid_pH_@179.962_merged.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	LDB_POSITIVE
author Create New Query Add to Query	Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.6384222545885868
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.6834854705293396 ppm
mass error Create New Query Add to Query	-5.288640000173928E-4 Da