MassBank of North America

Spectrum RIKENPlaSMA005968 for Sinapoyl aldehyde

Rating: ★★★★★

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

SPLASH:
splash10-05fv-1900000000-586dc894f858c9bc29e0
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
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Phenols
    - Subclass
      Create New Query
      Add to Query
      Methoxyphenols

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	CDICDSOGTRCHMG-UHFFFAOYSA-N
compound class Create New Query Add to Query	Methoxyphenols
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

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	4.721467
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	2.0288238541713395
normalized entropy Create New Query Add to Query	0.84608526368363
precursor m/z Create New Query Add to Query	207.06628244783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0020098396501079356 ppm
mass error Create New Query Add to Query	-4.161700246640976E-7 Da