MassBank of North America

Spectrum EMBL-MCF_spec157875 for SUCROSE

Rating: ★★★★★

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

SPLASH:
splash10-002s-9600000000-45d654cb0981b2f235db
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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        Glycosyl compounds

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	342.11621152
pubchem Create New Query Add to Query	5988
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_6_G.mzML
standard Create New Query Add to Query	772: SUCROSE
retention time Create New Query Add to Query	3.4942209
curatr spec id Create New Query Add to Query	spec157875
scan number Create New Query Add to Query	1172
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	2.5527521498921173
normalized entropy Create New Query Add to Query	0.571608748336983
precursor m/z Create New Query Add to Query	360.149851524135
mass accuracy Create New Query Add to Query	13.716512290993084 ppm
mass error Create New Query Add to Query	-0.004939999865030131 Da