MassBank of North America

Spectrum LipidBlast080682 for TAG 46:4

Rating: ★★★★☆

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

SPLASH:
splash10-0006-0000050900-ccaa1cbe3329d21b5071
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	C49H86O6
total exact mass Create New Query Add to Query	770.642440472
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCC=CC=CCCCCC)CCCC=CCCCCCC
InChI Create New Query Add to Query	InChI=1S/C49H86O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h16,19,21,23,25,28-29,32,46H,4-15,17-18,20,22,24,26-27,30-31,33-45H2,1-3H3/b19-16-,23-21-,28-25-,32-29-
InChIKey Create New Query Add to Query	QHMNVTLWAJRMCH-INTHUXMASA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	8.21 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	1.073920176622782
normalized entropy Create New Query Add to Query	0.7746696565621436
precursor m/z Create New Query Add to Query	793.63221
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	5.947339393290826E-4 ppm
mass error Create New Query Add to Query	-4.720000106317457E-7 Da