MassBank of North America

Spectrum EMBL-MCF_spec49099 for PHOSPHO(ENOL)PYRUVIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-004i-9000000000-c08e4f8bf5bb1ac36915
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 acids and derivatives
  - Class
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    Organic phosphoric acids and derivatives
    - Subclass
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      Phosphate esters

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	167.98237488
pubchem Create New Query Add to Query	1005
InChI Create New Query Add to Query	InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKey Create New Query Add to Query	DTBNBXWJWCWCIK-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C3H5O6P
total exact mass Create New Query Add to Query	167.98237450999997
SMILES Create New Query Add to Query	O=C(O)C(OP(=O)(O)O)=C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_3_B.mzML
standard Create New Query Add to Query	444: PHOSPHO(ENOL)PYRUVIC ACID
retention time Create New Query Add to Query	14.702831
curatr spec id Create New Query Add to Query	spec49099
scan number Create New Query Add to Query	6364
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	negative
spectral entropy Create New Query Add to Query	0.3728814122656409
normalized entropy Create New Query Add to Query	0.11892269179490224
precursor m/z Create New Query Add to Query	166.974098281704
mass accuracy Create New Query Add to Query	5.990320093273471 ppm
mass error Create New Query Add to Query	-0.0010002282959931108 Da