MassBank of North America

Spectrum RIKENPlaSMA008110 for p-Coumaryl alcohol

Rating: ★★★★☆

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

SPLASH:
splash10-0ui0-0900000000-5980ac17b899f61adcf5
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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    Cinnamyl alcohols

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Cinnamyl alcohols
molecular formula Create New Query Add to Query	C9H10O2
total exact mass Create New Query Add to Query	150.06807956
SMILES Create New Query Add to Query	OC1=CC=C(C=C1)C=CCO
InChI Create New Query Add to Query	InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
InChIKey Create New Query Add to Query	PTNLHDGQWUGONS-OWOJBTEDSA-N

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	3.75965
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	0.6931471805599453
normalized entropy Create New Query Add to Query	1.0
precursor m/z Create New Query Add to Query	149.06080314783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0027651133055650763 ppm
mass error Create New Query Add to Query	-4.121700101222814E-7 Da