MassBank of North America

Spectrum RIKENPlaSMA008087 for p-Coumaraldehyde

Rating: ★★★★★

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

SPLASH:
splash10-0002-0900000000-f9a00b67ad9fb7bcc267
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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    Cinnamaldehydes

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Cinnamaldehydes
InChIKey Create New Query Add to Query	CJXMVKYNVIGQBS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H8O2
total exact mass Create New Query Add to Query	148.052429496
SMILES Create New Query Add to Query	O=CC=CC1=CC=C(O)C=C1
InChI Create New Query Add to Query	InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H

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	10 eV
retention time Create New Query Add to Query	4.522483
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	0.20980036987672868
normalized entropy Create New Query Add to Query	0.11709181588258447
precursor m/z Create New Query Add to Query	147.04515304783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0030478393173850606 ppm
mass error Create New Query Add to Query	-4.4816999889008E-7 Da