MassBank of North America

Spectrum EMBL-MCF_spec73521 for FERULATE

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-003r-0900000000-8300706f198c9b5764be
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	194.0579088
pubchem Create New Query Add to Query	445858
InChI Create New Query Add to Query	InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey Create New Query Add to Query	KSEBMYQBYZTDHS-HWKANZROSA-N
molecular formula Create New Query Add to Query	C10H10O4
total exact mass Create New Query Add to Query	194.0579088
SMILES Create New Query Add to Query	O=C(O)C=CC1=CC=C(O)C(OC)=C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_D.mzML
standard Create New Query Add to Query	649: FERULATE
retention time Create New Query Add to Query	6.4284624
curatr spec id Create New Query Add to Query	spec73521
scan number Create New Query Add to Query	2836
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.004072823063253
normalized entropy Create New Query Add to Query	0.5396617561381573
precursor m/z Create New Query Add to Query	193.049974874154
mass accuracy Create New Query Add to Query	3.408059733975264 ppm
mass error Create New Query Add to Query	-6.579258460135406E-4 Da