MassBank of North America

Spectrum EMBL-MCF_spec345870 for Heneicosanoic acid

Rating: ★★★★★

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

SPLASH:
splash10-004i-0009000000-61513a6784ea7643317f
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	326.31848058
pubchem Create New Query Add to Query	16898
InChI Create New Query Add to Query	InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
InChIKey Create New Query Add to Query	CKDDRHZIAZRDBW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C21H42O2
total exact mass Create New Query Add to Query	326.318480584
SMILES Create New Query Add to Query	O=C(O)CCCCCCCCCCCCCCCCCCCC

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Lipid_Std_mix_neg_82_99.mzML
standard Create New Query Add to Query	100: Heneicosanoic acid
retention time Create New Query Add to Query	16.85858
curatr spec id Create New Query Add to Query	spec345870
scan number Create New Query Add to Query	9478
collision energy Create New Query Add to Query	40.0 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	40.0
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	0.7844126611161467
normalized entropy Create New Query Add to Query	0.2664047944842148
precursor m/z Create New Query Add to Query	325.311578871386
mass accuracy Create New Query Add to Query	1.1505504578774137 ppm
mass error Create New Query Add to Query	3.742873860232976E-4 Da