MassBank of North America

Spectrum EMBL-MCF_spec90077 for D-GULONIC ACID GAMA-LACTONE

Rating: ★★★★☆

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

SPLASH:
splash10-0a70-9400000000-535df3c502cd43fea749
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Hydroxy acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Medium-chain hydroxy acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	178.04773804
pubchem Create New Query Add to Query	6857417
SMILES Create New Query Add to Query	O=C(O)C(O)C(O)C(O)C(O)CO
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-/m0/s1
InChIKey Create New Query Add to Query	RGHNJXZEOKUKBD-QTBDOELSSA-N
molecular formula Create New Query Add to Query	C6H12O7
total exact mass Create New Query Add to Query	196.058302724

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_6_G.mzML
standard Create New Query Add to Query	781: D-GULONIC ACID GAMA-LACTONE
retention time Create New Query Add to Query	1.2926814
curatr spec id Create New Query Add to Query	spec90077
scan number Create New Query Add to Query	555
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	3.0415129450741887
normalized entropy Create New Query Add to Query	0.7183364286589885
precursor m/z Create New Query Add to Query	177.039500220643
mass accuracy Create New Query Add to Query	101737.33252132645 ppm
mass error Create New Query Add to Query	-18.011526503357004 Da