MassBank of North America

Spectrum EMBL-MCF_spec46735 for 6-PHOSPHOGLUCONIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-002b-9110000000-994a4e9c991acc04ee7f
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 oxygen compounds
  - Class
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    Organooxygen compounds
    - Subclass
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      Carbohydrates and carbohydrate conjugates
      - Intermediate Parent 1
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        Monosaccharides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	276.02463362
pubchem Create New Query Add to Query	91493
InChI Create New Query Add to Query	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
InChIKey Create New Query Add to Query	BIRSGZKFKXLSJQ-SQOUGZDYSA-N
molecular formula Create New Query Add to Query	C6H13O10P
total exact mass Create New Query Add to Query	276.024633246
SMILES Create New Query Add to Query	O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_H.mzML
standard Create New Query Add to Query	418: 6-PHOSPHOGLUCONIC ACID
retention time Create New Query Add to Query	12.309568
curatr spec id Create New Query Add to Query	spec46735
scan number Create New Query Add to Query	5350
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	2.27629527160321
normalized entropy Create New Query Add to Query	0.5357885891158929
precursor m/z Create New Query Add to Query	275.017617476083
mass accuracy Create New Query Add to Query	0.9462305919175819 ppm
mass error Create New Query Add to Query	2.602300829721571E-4 Da