MassBank of North America

Spectrum EMBL-MCF_spec119082 for PHOSPHOCHOLINE

Rating: ★★★★☆

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

SPLASH:
splash10-001i-3900000000-d46eabbdc314366a54a4
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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      Quaternary ammonium salts
      - Intermediate Parent 1
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        Cholines

Compound Metadata

Name	Value
SMILES Create New Query Add to Query	O=P(O)(O)OCC[N+](C)(C)C
monoisotopic mass Create New Query Add to Query	183.06604493
pubchem Create New Query Add to Query	1014
InChI Create New Query Add to Query	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKey Create New Query Add to Query	YHHSONZFOIEMCP-UHFFFAOYSA-O
molecular formula Create New Query Add to Query	[C5H15NO4P]+
total exact mass Create New Query Add to Query	184.07332101009072

Mass Spectral Metadata

Name	Value
mass accuracy Create New Query Add to Query	5477.724189474224 ppm
mass error Create New Query Add to Query	-1.0083010696257304 Da
dataset Create New Query Add to Query	IROA_PLATE_pos_3_A.mzML
standard Create New Query Add to Query	430: PHOSPHOCHOLINE
retention time Create New Query Add to Query	7.3675172
curatr spec id Create New Query Add to Query	spec119082
scan number Create New Query Add to Query	2483
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	2.239676504669049
normalized entropy Create New Query Add to Query	0.5470171038691287
precursor m/z Create New Query Add to Query	184.072989940465