MassBank of North America

Spectrum EMBL-MCF_spec360672 for Myo-Inositol

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-9000000000-4c4b81d19f87903c4efd
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
      Alcohols and polyols
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Secondary alcohols

Compound Metadata

Name	Value
total exact mass Create New Query Add to Query	180.06338810399998
monoisotopic mass Create New Query Add to Query	180.0633881
pubchem Create New Query Add to Query	892
InChI Create New Query Add to Query	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
InChIKey Create New Query Add to Query	CDAISMWEOUEBRE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H12O6
SMILES Create New Query Add to Query	OC1C(O)C(O)C(O)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Amino_acid_Std_mic_neg.mzML
standard Create New Query Add to Query	8: Myo-Inositol
retention time Create New Query Add to Query	4.5875872
curatr spec id Create New Query Add to Query	spec360672
scan number Create New Query Add to Query	3104
collision energy Create New Query Add to Query	33.33 eV
column Create New Query Add to Query	Xbridge Amide (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	HILIC_BA1
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	33.33
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	1.3345480725807284
normalized entropy Create New Query Add to Query	0.5203019189047443
precursor m/z Create New Query Add to Query	179.055517940551
mass accuracy Create New Query Add to Query	3.318319679997761 ppm
mass error Create New Query Add to Query	-5.941634489943226E-4 Da