MassBank of North America

Spectrum TY000063 for Loganin

Rating: ★★★★☆

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

SPLASH:
splash10-0002-0010900000-814466ad59b95ccd2ddc
Submitter:
Ken Tanaka

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	Natural Product; Iridoid
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/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
InChIKey Create New Query Add to Query	AMBQHHVBBHTQBF-UOUCRYGSSA-N
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

External Identifier	Value
cas Create New Query Add to Query	18524-94-2
pubchem cid Create New Query Add to Query	87691 CID:354446 CID:601562 CID:2752070 CID:16212335

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	TY000063
author Create New Query Add to Query	Ken TANAKA
date Create New Query Add to Query	2016.01.19 (Created 2008.10.27, modified 2011.05.06)
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	390.1526
instrument Create New Query Add to Query	Shimadzu LC20A-IT-TOFMS
instrument type Create New Query Add to Query	LC-ESI-ITTOF
ms level Create New Query Add to Query	MS1
cdl temperature Create New Query Add to Query	200 C
interface voltage Create New Query Add to Query	-3.50 kV
scanning Create New Query Add to Query	0.1 sec/scan
scanning range Create New Query Add to Query	100-2000
column Create New Query Add to Query	Waters Atlantis T3 (2.1 x 150 mm, 5 um)
column temperature Create New Query Add to Query	40 C
flow gradient Create New Query Add to Query	10 % B to 100 % B/40 min
flow rate Create New Query Add to Query	0.2 ml/min
retention time Create New Query Add to Query	526.299
SOLVENT A Create New Query Add to Query	5 mM ammonium acetate
SOLVENT B Create New Query Add to Query	CH3CN
ion type Create New Query Add to Query	[M+CH3COOH-H]-
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.9706118226265905
normalized entropy Create New Query Add to Query	0.7001484315657902