MassBank of North America

Spectrum LipidBlast232114 for Cer-EODS d65:1

Rating: ★★★★☆

Originally submitted to the LipidBlast In-Silico MS/MS Database for Lipid Identification as LipidBlast

SPLASH:
splash10-0006-2090000000-0cdfc1e8983b8b04a4e0
Submitter:
Tobias Kind

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 acid esters
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Wax esters

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Cer_EODS
molecular formula Create New Query Add to Query	C65H127NO5
total exact mass Create New Query Add to Query	1001.971426164
SMILES Create New Query Add to Query	O=C(OCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C65H127NO5/c1-3-5-7-9-11-13-15-17-31-34-37-41-45-49-53-57-63(68)62(61-67)66-64(69)58-54-50-46-42-38-35-32-29-27-25-23-21-19-18-20-22-24-26-28-30-33-36-40-44-48-52-56-60-71-65(70)59-55-51-47-43-39-16-14-12-10-8-6-4-2/h18-19,62-63,67-68H,3-17,20-61H2,1-2H3,(H,66,69)/b19-18-
InChIKey Create New Query Add to Query	BMJGXKJDKVVTIB-HNENSFHCSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	12.1 min
collision energy Create New Query Add to Query	45 V
collision energy spread Create New Query Add to Query	15 V
instrument type Create New Query Add to Query	in-silico QTOF
instrument Create New Query Add to Query	SCIEX 5600
ms level Create New Query Add to Query	MS2
ionization mode Create New Query Add to Query	negative
author Create New Query Add to Query	Tobias Kind, Hiroshi Tsugawa
spectral entropy Create New Query Add to Query	1.1735053876083417
normalized entropy Create New Query Add to Query	0.6030624734538986
precursor m/z Create New Query Add to Query	1060.98529
precursor type Create New Query Add to Query	[M+HAc-H]-