MassBank of North America

Spectrum RIKENPlaSMA003450 for trans-Ferulic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9000000000-42460ab3efd7bf569764
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Phenylpropanoids and polyketides
  - Class
    Create New Query
    Add to Query
    Cinnamic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      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	KSEBMYQBYZTDHS-HWKANZROSA-N
molecular formula Create New Query Add to Query	C10H10O4
total exact mass Create New Query Add to Query	194.0579088
SMILES Create New Query Add to Query	O=C(O)C=CC1=CC=C(O)C(OC)=C1
InChI Create New Query Add to Query	InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

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	50 eV
retention time Create New Query Add to Query	4.239517
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	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	195.0651853
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.5552218041608 ppm
mass error Create New Query Add to Query	-6.935000000112268E-4 Da