MassBank of North America

Spectrum EMBL-MCF_spec34820 for D-GLUCURONOLACTONE

Rating: ★★★★★

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

SPLASH:
splash10-004i-2900000000-f6375e5f610bec0f0d3e
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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  Organoheterocyclic compounds
  - Class
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    Lactones
    - Subclass
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      Gamma butyrolactones

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	176.03208798
pubchem Create New Query Add to Query	92283
InChI Create New Query Add to Query	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
InChIKey Create New Query Add to Query	UYUXSRADSPPKRZ-SKNVOMKLSA-N
molecular formula Create New Query Add to Query	C6H8O6
total exact mass Create New Query Add to Query	176.03208797599999
SMILES Create New Query Add to Query	O=CC(O)C1OC(=O)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_B.mzML
standard Create New Query Add to Query	345: D-GLUCURONOLACTONE
retention time Create New Query Add to Query	1.3108229
curatr spec id Create New Query Add to Query	spec34820
scan number Create New Query Add to Query	584
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	1.4124655301343851
normalized entropy Create New Query Add to Query	0.4113193923057015
precursor m/z Create New Query Add to Query	175.023921522665
mass accuracy Create New Query Add to Query	5.087609323585234 ppm
mass error Create New Query Add to Query	-8.904533349891608E-4 Da