MassBank of North America

Spectrum CB000429 for Harpagoside

Rating: ★★★★☆

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

SPLASH:
splash10-014i-1905110002-44d8ac0df6a07f2f6f2a
Submitter:
Toshihiko Nogawa

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Lipids and lipid-like molecules
  - Class
    Create New Query
    Add to Query
    Prenol lipids
    - Subclass
      Create New Query
      Add to Query
      Terpene glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Terpenoids
InChI Create New Query Add to Query	InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14?,15-,17+,18?,19?,20-,21+,22?,23?,24-/m1/s1
InChIKey Create New Query Add to Query	KVRQGMOSZKPBNS-KSMDAOPESA-N
molecular formula Create New Query Add to Query	C24H30O11
total exact mass Create New Query Add to Query	494.17881178
SMILES Create New Query Add to Query	O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4

External Identifier	Value
cas Create New Query Add to Query	19210-12-9
chemspider Create New Query Add to Query	4444874 10142410 11517886

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	CB000429
date Create New Query Add to Query	2018.04.04
author Create New Query Add to Query	Nogawa T, Okano A, CSRS, RIKEN
license Create New Query Add to Query	BY-CC
exact mass Create New Query Add to Query	494.5001
instrument Create New Query Add to Query	ABSciex API3200 LC/MS system
instrument type Create New Query Add to Query	LC-ESI-QQQ
ms level Create New Query Add to Query	MS1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	4.839606309568478
normalized entropy Create New Query Add to Query	0.9034870459292306
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	495.18678178
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da