MassBank of North America

Spectrum RIKENPlaSMA003589 for Cinobufagin

Rating: ★★★★★

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

SPLASH:
splash10-0006-0311900000-1255618f2f527bcaf7dc
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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    Steroids and steroid derivatives
    - Subclass
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      Steroid lactones

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Bufanolides and derivatives
InChIKey Create New Query Add to Query	SCULJPGYOQQXTK-OLRINKBESA-N
molecular formula Create New Query Add to Query	C26H34O6
total exact mass Create New Query Add to Query	442.235538808
SMILES Create New Query Add to Query	O=C1OC=C(C=C1)C2C(OC(=O)C)C3OC34C5CCC6CC(O)CCC6(C)C5CCC24C
InChI Create New Query Add to Query	InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1

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	10 eV
retention time Create New Query Add to Query	7.508033
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	positive
spectral entropy Create New Query Add to Query	2.456327528324798
normalized entropy Create New Query Add to Query	0.5975195565429398
precursor m/z Create New Query Add to Query	443.2428153
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.5646232178948687 ppm
mass error Create New Query Add to Query	-6.93507999983467E-4 Da