MassBank of North America

Spectrum EMBL-MCF_spec346617 for Dodecanoic acid

Rating: ★★★★★

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

SPLASH:
splash10-0002-0900000000-a5feb9202e3456e8ca46
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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  Lipids and lipid-like molecules
  - Class
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    Fatty Acyls
    - Subclass
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      Fatty acids and conjugates

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	200.17763001
pubchem Create New Query Add to Query	3893
InChI Create New Query Add to Query	InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey Create New Query Add to Query	POULHZVOKOAJMA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H24O2
total exact mass Create New Query Add to Query	200.177630008
SMILES Create New Query Add to Query	O=C(O)CCCCCCCCCCC

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Fatty_acid_mix_Elena_neg_amo_act.mzML
standard Create New Query Add to Query	136: Dodecanoic acid
retention time Create New Query Add to Query	2.405696
curatr spec id Create New Query Add to Query	spec346617
scan number Create New Query Add to Query	1332
collision energy Create New Query Add to Query	30.0 eV
column Create New Query Add to Query	Ascentis C18 (10cmx 2.1mm; 2.7uM)
method id Create New Query Add to Query	LIP_NI
mobile phase Create New Query Add to Query	10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)
normalized collion energy Create New Query Add to Query	30.0
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	0.47442968428985144
normalized entropy Create New Query Add to Query	0.16112736166268277
precursor m/z Create New Query Add to Query	199.168889565731
mass accuracy Create New Query Add to Query	7.352766148317485 ppm
mass error Create New Query Add to Query	-0.0014644422689968906 Da