MassBank of North America

Spectrum LipidBlast224529 for Cer-EODS d67:2

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-2009000000-e7ec380eb7349b4c5542
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
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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 acid esters
      - Intermediate Parent 1
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        Wax esters

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Cer_EODS
molecular formula Create New Query Add to Query	C67H129NO5
total exact mass Create New Query Add to Query	1027.987076228
SMILES Create New Query Add to Query	O=C(OCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCC)CCCCCCCCCC=CCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C67H129NO5/c1-3-5-7-9-11-13-15-16-17-31-35-38-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-39-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-37-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-14-12-10-8-6-4-2/h16-18,20,64-65,69-70H,3-15,19,21-63H2,1-2H3,(H,68,71)/b17-16-,20-18-
InChIKey Create New Query Add to Query	NYSLBFLRUWLZRY-OTMJARGSSA-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	1087.00094
precursor type Create New Query Add to Query	[M+HAc-H]-