MassBank of North America

Spectrum RIKENPlaSMA002333 for Sinapoyl aldehyde

Rating: ★★★★★

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

SPLASH:
splash10-0gbc-4900000000-611f315516f2da93c9e0
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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  Benzenoids
  - Class
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    Phenols
    - Subclass
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      Methoxyphenols

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Methoxyphenols
InChIKey Create New Query Add to Query	CDICDSOGTRCHMG-ONEGZZNKSA-N
molecular formula Create New Query Add to Query	C11H12O4
total exact mass Create New Query Add to Query	208.073558864
SMILES Create New Query Add to Query	O=CC=CC=1C=C(OC)C(O)=C(OC)C1
InChI Create New Query Add to Query	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

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	30 eV
retention time Create New Query Add to Query	4.734217
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	positive
spectral entropy Create New Query Add to Query	3.6231492791454474
normalized entropy Create New Query Add to Query	0.9125649594626167
precursor m/z Create New Query Add to Query	209.0808353
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.317205037091806 ppm
mass error Create New Query Add to Query	-6.935640000165222E-4 Da