MassBank of North America

Spectrum EMBL-MCF_spec248250 for 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

Rating: ★★★★★

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

SPLASH:
splash10-001i-1900000000-f0d90d27c3056a86ef8c
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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  Lipids and lipid-like molecules
  - Class
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    Glycerophospholipids
    - Subclass
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      Glycerophosphocholines

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	16219892
monoisotopic mass Create New Query Add to Query	565.37435475
InChI Create New Query Add to Query	InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1
InChIKey Create New Query Add to Query	MLKLDGSYMHFAOC-AREMUKBSSA-N
molecular formula Create New Query Add to Query	C28H56NO8P
total exact mass Create New Query Add to Query	565.374354382
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_pos_Mix72.mzML
standard Create New Query Add to Query	664: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
retention time Create New Query Add to Query	2.3730846
curatr spec id Create New Query Add to Query	spec248250
scan number Create New Query Add to Query	1316
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
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	0.814587667507392
normalized entropy Create New Query Add to Query	0.2597956211716382
precursor m/z Create New Query Add to Query	566.380777959393
mass accuracy Create New Query Add to Query	2.730358563001286 ppm
mass error Create New Query Add to Query	-0.0015464226070207587 Da