MassBank of North America

Spectrum EMBL-MCF_spec89475 for XYLITOL

Rating: ★★★★★

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

SPLASH:
splash10-0zmr-9500000000-b959475bfd77611615a6
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic oxygen compounds
  - Class
    Create New Query
    Add to Query
    Organooxygen compounds
    - Subclass
      Create New Query
      Add to Query
      Carbohydrates and carbohydrate conjugates

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	152.06847348
pubchem Create New Query Add to Query	6912
InChI Create New Query Add to Query	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
InChIKey Create New Query Add to Query	HEBKCHPVOIAQTA-NGQZWQHPSA-N
molecular formula Create New Query Add to Query	C5H12O5
total exact mass Create New Query Add to Query	152.06847348399998
SMILES Create New Query Add to Query	OCC(O)C(O)C(O)CO

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_6_F.mzML
standard Create New Query Add to Query	766: XYLITOL
retention time Create New Query Add to Query	1.415676
curatr spec id Create New Query Add to Query	spec89475
scan number Create New Query Add to Query	608
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	2.3033062494903924
normalized entropy Create New Query Add to Query	0.628706835579991
precursor m/z Create New Query Add to Query	151.060060823964
mass accuracy Create New Query Add to Query	7.524556986117737 ppm
mass error Create New Query Add to Query	-0.0011366600359963286 Da