MassBank of North America

Spectrum VF-NPL-LTQ000113 for Trehalose

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-004i-0900000000-258663b46ea56c9aa271
Submitter:
Arpana Vaniya

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
InChI Create New Query Add to Query	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
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(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIKey Create New Query Add to Query	HDTRYLNUVZCQOY-LIZSDCNHSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	120_26_iTree_NEG_06252014_37.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.4795989443376608
normalized entropy Create New Query Add to Query	0.26766926731760865
precursor m/z Create New Query Add to Query	341.1618324562355
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	155.04938478807722 ppm
mass error Create New Query Add to Query	0.052896932235512395 Da