MassBank of North America

Spectrum MoNA033530 for PHENYLPROPIOLIC ACID

Rating: ★★★★☆

SPLASH:
splash10-004i-9800000000-8110f4d2146fbe0dca13
Submitter:
Shuo Han

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	XNERWVPQCYSMLC-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H6O2
total exact mass Create New Query Add to Query	146.036779432
SMILES Create New Query Add to Query	O=C(O)C#CC=1C=CC=CC1
InChI Create New Query Add to Query	InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)

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
instrument Create New Query Add to Query	Agilent qTOF 6545
formula Create New Query Add to Query	C9H6O2
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	20 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 positive method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	1.75100282538582
normalized entropy Create New Query Add to Query	0.6058054022297585
precursor m/z Create New Query Add to Query	147.0440554
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.719891587080181 ppm
mass error Create New Query Add to Query	-6.940320000126121E-4 Da