MassBank of North America

Spectrum EMBL-MCF_spec347044 for Pentadecanoic acid

Rating: ★★★★★

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

SPLASH:
splash10-0006-0090000000-2e364d428fb7c0fdd5ad
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Lipids and lipid-like molecules
  - Class
    Create New Query
    Add to Query
    Fatty Acyls
    - Subclass
      Create New Query
      Add to Query
      Fatty acids and conjugates

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	242.2245802
pubchem Create New Query Add to Query	13849
InChI Create New Query Add to Query	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey Create New Query Add to Query	WQEPLUUGTLDZJY-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H30O2
total exact mass Create New Query Add to Query	242.2245802
SMILES Create New Query Add to Query	O=C(O)CCCCCCCCCCCCCC

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	105: Pentadecanoic acid
retention time Create New Query Add to Query	4.278227
curatr spec id Create New Query Add to Query	spec347044
scan number Create New Query Add to Query	2418
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	0.06549545653993016
normalized entropy Create New Query Add to Query	0.026357310664172396
precursor m/z Create New Query Add to Query	241.216228238654
mass accuracy Create New Query Add to Query	4.460567822739184 ppm
mass error Create New Query Add to Query	-0.0010759613460038508 Da