MassBank of North America

Spectrum LipidBlast038275 for PE 36:2e

Rating: ★★★★☆

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

SPLASH:
splash10-000l-0017090000-86b311d755d206390b3e
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
    Glycerophospholipids
    - Subclass
      Create New Query
      Add to Query
      Glycerophosphoethanolamines

Compound Metadata

Name	Value
compound class Create New Query Add to Query	EtherPE
molecular formula Create New Query Add to Query	C41H80NO7P
total exact mass Create New Query Add to Query	729.5672405299999
SMILES Create New Query Add to Query	O=C(OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC
InChI Create New Query Add to Query	InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40H,3-11,13,15-17,19,21-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-
InChIKey Create New Query Add to Query	WQEICMLVSDZVOZ-MLWYYCKJSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	5.68 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	positive
author Create New Query Add to Query	Tobias Kind, Hiroshi Tsugawa
spectral entropy Create New Query Add to Query	1.2757749844617827
normalized entropy Create New Query Add to Query	0.7926835664833516
precursor m/z Create New Query Add to Query	730.57506
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.20604316814214765 ppm
mass error Create New Query Add to Query	-1.5052999992803962E-4 Da