MassBank of North America

Spectrum EMBL-MCF_spec43216 for 6-DEOXY-L-GALACTOSE

Rating: ★★★★★

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

SPLASH:
splash10-0c00-9400000000-40af5c81df4282ca8d5c
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	164.06847348
pubchem Create New Query Add to Query	17106
InChI Create New Query Add to Query	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1
InChIKey Create New Query Add to Query	SHZGCJCMOBCMKK-DHVFOXMCSA-N
molecular formula Create New Query Add to Query	C6H12O5
total exact mass Create New Query Add to Query	164.06847348399998
SMILES Create New Query Add to Query	OC1OC(C)C(O)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_F.mzML
standard Create New Query Add to Query	388: 6-DEOXY-L-GALACTOSE
retention time Create New Query Add to Query	1.6468685
curatr spec id Create New Query Add to Query	spec43216
scan number Create New Query Add to Query	725
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	2.2320340205233196
normalized entropy Create New Query Add to Query	0.6383609877243268
precursor m/z Create New Query Add to Query	163.060175990916
mass accuracy Create New Query Add to Query	6.264516015481038 ppm
mass error Create New Query Add to Query	-0.00102149308398225 Da