MassBank of North America

Spectrum RIKENPlaSMA003652 for Resibufogenin

Rating: ★★★★★

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

SPLASH:
splash10-0a5a-0940000000-27f9cc3eb9f0bed71495
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	ATLJNLYIJOCWJE-CWMZOUAVSA-N
molecular formula Create New Query Add to Query	C24H32O4
total exact mass Create New Query Add to Query	384.230059504
SMILES Create New Query Add to Query	O=C1OC=C(C=C1)C2CC3OC34C5CCC6CC(O)CCC6(C)C5CCC24C
InChI Create New Query Add to Query	InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/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	30 eV
retention time Create New Query Add to Query	7.5633
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	5.109475072552776
normalized entropy Create New Query Add to Query	0.8445785438917109
precursor m/z Create New Query Add to Query	385.237336
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.8001993450835336 ppm
mass error Create New Query Add to Query	-6.935039999689252E-4 Da