MassBank of North America

Spectrum LipidBlast130164 for TAG 52:6

Rating: ★★★★☆

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

SPLASH:
splash10-0002-0000090000-91a376149705bb3e926e
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	C55H94O6
total exact mass Create New Query Add to Query	850.705040728
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCC=CCC=CCCCCCCCC)COC(=O)CCCCCC=CCCCCCCCC)CCCC=CCC=CCC=CCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h25-26,28-32,34,36,39-40,43,52H,4-24,27,33,35,37-38,41-42,44-51H2,1-3H3/b26-25-,31-28-,32-29-,34-30-,39-36-,43-40-
InChIKey Create New Query Add to Query	PJBDBGPYJKHPJJ-OYQNUFRWSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	9.35 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	1.2681666889799712
normalized entropy Create New Query Add to Query	0.7879562667080501
precursor m/z Create New Query Add to Query	868.73941
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	4.846940234903653 ppm
mass error Create New Query Add to Query	-0.004210727999975461 Da