MassBank of North America

Spectrum RIKENPlaSMA007427 for Loganin

Rating: ★★★☆☆

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-004i-3900000000-d259e2e38c125226aec0
Submitter:
Ryo Nakabayashi

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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  Lipids and lipid-like molecules
  - Class
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    Prenol lipids
    - Subclass
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      Terpene glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Iridoid O-glycosides
molecular formula Create New Query Add to Query	C17H26O10
total exact mass Create New Query Add to Query	390.152597032
SMILES Create New Query Add to Query	O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C
InChI Create New Query Add to Query	InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3
InChIKey Create New Query Add to Query	AMBQHHVBBHTQBF-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	50 eV
retention time Create New Query Add to Query	3.364367
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.4878031233004687
normalized entropy Create New Query Add to Query	0.8303587333301272
precursor m/z Create New Query Add to Query	435.150799904
precursor type Create New Query Add to Query	[M+FA-H]-