MassBank of North America

Spectrum EMBL-MCF_spec135938 for D-GLUCOSAMINE 6-SULFATE

Rating: ★★★★★

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

SPLASH:
splash10-03l3-9730000000-4d5e8c8b0ece48851bcc
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	259.03618755
pubchem Create New Query Add to Query	72361
InChI Create New Query Add to Query	InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
InChIKey Create New Query Add to Query	MTDHILKWIRSIHB-QZABAPFNSA-N
molecular formula Create New Query Add to Query	C6H13NO8S
total exact mass Create New Query Add to Query	259.036187376
SMILES Create New Query Add to Query	O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_4_H.mzML
standard Create New Query Add to Query	605: D-GLUCOSAMINE 6-SULFATE
retention time Create New Query Add to Query	6.1215075
curatr spec id Create New Query Add to Query	spec135938
scan number Create New Query Add to Query	2044
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	positive
spectral entropy Create New Query Add to Query	3.4070919132479633
normalized entropy Create New Query Add to Query	0.7207134349675581
precursor m/z Create New Query Add to Query	260.04304708796
mass accuracy Create New Query Add to Query	4.269631710599217 ppm
mass error Create New Query Add to Query	-0.0011102880399675996 Da