MassBank of North America

Spectrum CCMSLIB00005720532 for 3(2-HYDROXYPHENYL)PROPANOATE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0a6r-9500000000-09ce160f6663040777da
Submitter:
GNPS Team

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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    Phenylpropanoic acids

Compound Metadata

Name	Value
cas number Create New Query Add to Query	495-78-3
pubmed id Create New Query Add to Query	873
InChI Create New Query Add to Query	InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
molecular formula Create New Query Add to Query	C9H10O3
total exact mass Create New Query Add to Query	166.06299417999998
SMILES Create New Query Add to Query	O=C(O)CCC=1C=CC=CC1O
InChIKey Create New Query Add to Query	CJBDUOMQLFKVQC-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	166.063
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	PSU-MSMLS
author Create New Query Add to Query	Andrew D. Patterson, mpanitchpakdi, Philip Smith
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.380331884030896
normalized entropy Create New Query Add to Query	0.8084161026508212
precursor m/z Create New Query Add to Query	167.071
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.21439986605762318 ppm
mass error Create New Query Add to Query	3.582000002211316E-5 Da