MassBank of North America

Spectrum RIKENPlaSMA007071 for Sinapic acid

Rating: ★★★★☆

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

SPLASH:
splash10-00kf-9400000000-e70224cdae252d3c8e18
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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    Cinnamic acids and derivatives
    - Subclass
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      Hydroxycinnamic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Hydroxycinnamic acids
InChIKey Create New Query Add to Query	PCMORTLOPMLEFB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H12O5
total exact mass Create New Query Add to Query	224.06847348399998
SMILES Create New Query Add to Query	O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1
InChI Create New Query Add to Query	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)

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	50 eV
retention time Create New Query Add to Query	4.2102
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	0.6365141682948128
normalized entropy Create New Query Add to Query	0.9182958340544894
precursor m/z Create New Query Add to Query	223.06119704783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.001955382601093165 ppm
mass error Create New Query Add to Query	-4.3616998368634086E-7 Da