MassBank of North America

Spectrum VF-NPL-QEHF004384 for Methyl 3,4,5-trimethoxycinnamate

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0007-3930000000-b71737dccafca1eb8e31
Submitter:
Arpana Vaniya

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
InChI Create New Query Add to Query	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
molecular formula Create New Query Add to Query	C13H16O5
total exact mass Create New Query Add to Query	252.099773612
SMILES Create New Query Add to Query	O=C(OC)C=CC1=CC(OC)=C(OC)C(OC)=C1
InChIKey Create New Query Add to Query	KLXHCGFNNUQTEY-AATRIKPKSA-N

Mass Spectral Metadata

Name	Value
spectral entropy Create New Query Add to Query	4.786033484019626
normalized entropy Create New Query Add to Query	0.7961771362281895
precursor m/z Create New Query Add to Query	253.10704040527338
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.7782977727550913 ppm
collision energy Create New Query Add to Query	35HCD
raw filename Create New Query Add to Query	MX_C2_201_p13_H11_POS_QEHF_838.raw
averaged scans Create New Query Add to Query	9
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Arpana Vaniya
ms level Create New Query Add to Query	MS2
source introduction Create New Query Add to Query	direct injection
mass error Create New Query Add to Query	-7.03206726626604E-4 Da