MassBank of North America

Spectrum LipidBlast022077 for CL 68:1

Rating: ★★★★☆

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

SPLASH:
splash10-0pb9-0000399000-96d1383fb8b9b7a65c99
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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      Glycerophosphoglycerophosphoglycerols

Compound Metadata

Name	Value
compound class Create New Query Add to Query	CL
molecular formula Create New Query Add to Query	C77H148O17P2
total exact mass Create New Query Add to Query	1407.019176536
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C77H148O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h33,35,71-73,78H,5-32,34,36-70H2,1-4H3,(H,83,84)(H,85,86)/b35-33-
InChIKey Create New Query Add to Query	NVZYGDVXBWQJIL-OAPYJULQSA-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	positive
author Create New Query Add to Query	Tobias Kind, Hiroshi Tsugawa
spectral entropy Create New Query Add to Query	1.0720381158531873
normalized entropy Create New Query Add to Query	0.7733120366926707
precursor m/z Create New Query Add to Query	1425.053
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	3.3377958572990707 ppm
mass error Create New Query Add to Query	-0.004756535999831613 Da