MassBank of North America

Spectrum EMBL-MCF_spec36544 for GALACTITOL

Rating: ★★★★★

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

SPLASH:
splash10-0ul0-5900000000-3e30cdc2e30dd464b6ad
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
pubchem Create New Query Add to Query	11850
monoisotopic mass Create New Query Add to Query	182.07903817
InChI Create New Query Add to Query	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
InChIKey Create New Query Add to Query	FBPFZTCFMRRESA-GUCUJZIJSA-N
molecular formula Create New Query Add to Query	C6H14O6
total exact mass Create New Query Add to Query	182.07903816799998
SMILES Create New Query Add to Query	OCC(O)C(O)C(O)C(O)CO

Mass Spectral Metadata

Name	Value
standard Create New Query Add to Query	355: GALACTITOL
dataset Create New Query Add to Query	IROA_PLATE_neg_2_C.mzML
retention time Create New Query Add to Query	2.3153151
curatr spec id Create New Query Add to Query	spec36544
scan number Create New Query Add to Query	1016
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	2.3956409914467356
normalized entropy Create New Query Add to Query	0.6222205586047408
precursor m/z Create New Query Add to Query	181.070904181297
mass accuracy Create New Query Add to Query	4.738401825857445 ppm
mass error Create New Query Add to Query	-8.579867029823163E-4 Da