MassBank of North America

Spectrum CCMSLIB00000077198 for Phytosphingosine

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0159-0059000000-70b4147828435b0b3bf2
Submitter:
GNPS Team

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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  Organic nitrogen compounds
  - Class
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    Organonitrogen compounds
    - Subclass
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      Amines
      - Intermediate Parent 1
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        Alkanolamines

Compound Metadata

Name	Value
cas number Create New Query Add to Query	554-62-1
molecular formula Create New Query Add to Query	C18H39NO3
total exact mass Create New Query Add to Query	317.292994108
SMILES Create New Query Add to Query	OCC(N)C(O)C(O)CCCCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3
InChIKey Create New Query Add to Query	AERBNCYCJBRYDG-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-TOF
exact mass Create New Query Add to Query	317.293
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	Phytosphingosine.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-LIBRARY
author Create New Query Add to Query	Amina, abouslimani, Dorrestein
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.439314214601512
normalized entropy Create New Query Add to Query	0.6602021991603911
precursor m/z Create New Query Add to Query	318.301
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.112761191360464 ppm
mass error Create New Query Add to Query	3.589199997122705E-5 Da