MassBank of North America

Spectrum LipidBlast063872 for PE 34:1

Rating: ★★★★☆

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

SPLASH:
splash10-004i-0000090000-da2859faf65cf80e4fbe
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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    Glycerophospholipids
    - Subclass
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      Glycerophosphoethanolamines

Compound Metadata

Name	Value
compound class Create New Query Add to Query	PE
molecular formula Create New Query Add to Query	C39H76NO8P
total exact mass Create New Query Add to Query	717.530855022
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-
InChIKey Create New Query Add to Query	FHQVHHIBKUMWTI-ZCXUNETKSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	5.37 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	0.5308496494112508
normalized entropy Create New Query Add to Query	0.3829270783316282
precursor m/z Create New Query Add to Query	718.53868
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.20182907894351013 ppm
mass error Create New Query Add to Query	-1.4502199996968557E-4 Da