MassBank of North America

Spectrum EMBL-MCF_spec15911 for GLUCONIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-004j-8900000000-aa41b7b03b47fe74f0a0
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

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	196.05830272
pubchem Create New Query Add to Query	10690
InChI Create New Query Add to Query	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
InChIKey Create New Query Add to Query	RGHNJXZEOKUKBD-SQOUGZDYSA-N
molecular formula Create New Query Add to Query	C6H12O7
total exact mass Create New Query Add to Query	196.058302724
SMILES Create New Query Add to Query	O=C(O)C(O)C(O)C(O)C(O)CO

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	6.1700052
curatr spec id Create New Query Add to Query	spec15911
scan number Create New Query Add to Query	2612
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_C.mzML
standard Create New Query Add to Query	261: GLUCONIC ACID
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	2.621084843949956
normalized entropy Create New Query Add to Query	0.6326332637106379
precursor m/z Create New Query Add to Query	195.050173150282
mass accuracy Create New Query Add to Query	4.376175135882164 ppm
mass error Create New Query Add to Query	-8.535737179897751E-4 Da