MassBank of North America

Spectrum PR010039 for Sucrose

Rating: ★★★☆☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-00di-9731000000-0d702b863a0419bd559c
Submitter:
RIKEN Plant Science Center Team

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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        Glycosyl compounds

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChIKey Create New Query Add to Query	CZMRCDWAGMRECN-UGDNZRGBSA-N
molecular formula Create New Query Add to Query	C12H22O11
total exact mass Create New Query Add to Query	342.116211524
SMILES Create New Query Add to Query	OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O

External Identifier	Value
cas Create New Query Add to Query	57-50-1
chebi Create New Query Add to Query	17992
kegg Create New Query Add to Query	C00089
pubchem Create New Query Add to Query	3389

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010039
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	342.11621
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
retention index Create New Query Add to Query	2614.8
retention time Create New Query Add to Query	588.625 sec
derivatization formula Create New Query Add to Query	C36H86O11Si8
derivatization mass Create New Query Add to Query	918.43243
derivatization type Create New Query Add to Query	8 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.277214836901392
normalized entropy Create New Query Add to Query	0.6465331965567506