MassBank of North America

Spectrum EMBL-MCF_spec310676 for D-TAGATOSE

Rating: ★★★★★

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

SPLASH:
splash10-0ab9-9100000000-b129df0eede8fb2de7fe
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	180.0633881
pubchem Create New Query Add to Query	439312
InChI Create New Query Add to Query	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1
InChIKey Create New Query Add to Query	LKDRXBCSQODPBY-OEXCPVAWSA-N
molecular formula Create New Query Add to Query	C6H12O6
total exact mass Create New Query Add to Query	180.06338810399998
SMILES Create New Query Add to Query	OCC1(O)OCC(O)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_neg_Mix_95.mzML
standard Create New Query Add to Query	780: D-TAGATOSE
retention time Create New Query Add to Query	2.6644212
curatr spec id Create New Query Add to Query	spec310676
scan number Create New Query Add to Query	1320
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	1.731578540466455
normalized entropy Create New Query Add to Query	0.552250593118486
precursor m/z Create New Query Add to Query	179.055124645174
mass accuracy Create New Query Add to Query	5.5148314126493565 ppm
mass error Create New Query Add to Query	-9.874588259890515E-4 Da