MassBank of North America

Spectrum LipidBlast435571 for HexCer-NS d67:1

Rating: ★★☆☆☆

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

SPLASH:
splash10-03dj-0901003003-8d88ae834e7f4a071c23
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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    Sphingolipids
    - Subclass
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      Glycosphingolipids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	GlcCer_NS
molecular formula Create New Query Add to Query	C73H143NO8
total exact mass Create New Query Add to Query	1162.0813705360001
SMILES Create New Query Add to Query	O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C73H143NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-81-73-72(80)71(79)70(78)68(64-75)82-73)67(76)62-60-58-56-54-52-50-48-46-44-24-22-20-18-16-14-12-10-8-6-4-2/h60,62,66-68,70-73,75-76,78-80H,3-59,61,63-65H2,1-2H3,(H,74,77)/b62-60+
InChIKey Create New Query Add to Query	IYWADCOCODIUHF-MNXNTFSUSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
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
ionization mode Create New Query Add to Query	negative
author Create New Query Add to Query	Tobias Kind, Hiroshi Tsugawa
spectral entropy Create New Query Add to Query	1.5649111614654785
normalized entropy Create New Query Add to Query	0.8042052518330307
precursor m/z Create New Query Add to Query	1207.07958
precursor type Create New Query Add to Query	[M+FA-H]-