MassBank of North America

Spectrum KO009113 for Glycerophosphorylcholine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0w29-4900000000-8244d1c705d7b937e861
Submitter:
Yuji Kakazu

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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    Glycerophospholipids
    - Subclass
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      Glycerophosphocholines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
InChIKey Create New Query Add to Query	SUHOQUVVVLNYQR-MRVPVSSYSA-O
molecular formula Create New Query Add to Query	[C8H21NO6P]+
total exact mass Create New Query Add to Query	258.1101004420907
SMILES Create New Query Add to Query	O=P(O)(OCC[N+](C)(C)C)OCC(O)CO

External Identifier	Value
chebi Create New Query Add to Query	16870
kegg Create New Query Add to Query	C00670
pubchem sid Create New Query Add to Query	3939

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO009113
date Create New Query Add to Query	2011.12.05 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	258.11065
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS3
collision energy Create New Query Add to Query	0.60/0.50
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	258/104
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	0.7404612809574888
normalized entropy Create New Query Add to Query	0.3560866060025529
precursor m/z Create New Query Add to Query	104.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1491519.908097026 ppm
mass error Create New Query Add to Query	-155.1180704420907 Da