MassBank of North America

Spectrum LipidBlast139702 for TAG 59:0

Rating: ★★★★☆

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

SPLASH:
splash10-03e0-0000009000-bc2e01f596637cff3696
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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    Glycerolipids
    - Subclass
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      Triradylcglycerols

Compound Metadata

Name	Value
compound class Create New Query Add to Query	TAG
molecular formula Create New Query Add to Query	C62H120O6
total exact mass Create New Query Add to Query	960.9084915599999
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C62H120O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3
InChIKey Create New Query Add to Query	HLPNIMFVPBGECE-UHFFFAOYSA-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	0.9423975687742895
normalized entropy Create New Query Add to Query	0.6797961495082416
precursor m/z Create New Query Add to Query	978.94286
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	4.302150995749246 ppm
mass error Create New Query Add to Query	-0.004211559999930614 Da