MassBank of North America

Spectrum EMBL-MCF_spec322101 for D-ribo-Phytosphingosine

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-0006-0009000000-4877e856d75ba0c87e4d
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	317.293005749973
pubchem Create New Query Add to Query
InChIKey Create New Query Add to Query	AERBNCYCJBRYDG-KSZLIROESA-N
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/t16-,17+,18-/m0/s1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Lipid_159_160_pos.mzML
standard Create New Query Add to Query	159: PHS
retention time Create New Query Add to Query	1.3946611
curatr spec id Create New Query Add to Query	spec322101
scan number Create New Query Add to Query	770
collision energy Create New Query Add to Query	20.0 eV
column Create New Query Add to Query	Kinetex C18 (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	LIP_AI
mobile phase Create New Query Add to Query	10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)
normalized collion energy Create New Query Add to Query	20.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.06573708782993551
normalized entropy Create New Query Add to Query	0.03378218046801857
precursor m/z Create New Query Add to Query	340.283033651349
mass accuracy Create New Query Add to Query	0.7921151579941074 ppm
mass error Create New Query Add to Query	2.6954334896345244E-4 Da