MassBank of North America

Spectrum RIKENPlaSMA005564 for 3-Hydroxycinnamic acid

Rating: ★★★★★

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

SPLASH:
splash10-014i-0900000000-4a11008f2a7ec48ad725
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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    Cinnamic acids and derivatives
    - Subclass
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      Hydroxycinnamic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Hydroxycinnamic acids
molecular formula Create New Query Add to Query	C9H8O3
total exact mass Create New Query Add to Query	164.04734411599998
SMILES Create New Query Add to Query	O=C(O)C=CC=1C=CC=C(O)C1
InChI Create New Query Add to Query	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
InChIKey Create New Query Add to Query	KKSDGJDHHZEWEP-SNAWJCMRSA-N

Mass Spectral Metadata

Name	Value
precursor type Create New Query Add to Query	[M-H]-
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	4.405233
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	0.8961646467538625
normalized entropy Create New Query Add to Query	0.5001590124928754
precursor m/z Create New Query Add to Query	163.04006764783
mass accuracy Create New Query Add to Query	0.002871502650166276 ppm
mass error Create New Query Add to Query	-4.6816998633403273E-7 Da