MassBank of North America

Spectrum RIKENPlaSMA001864 for Chrysanthellin B

Rating: ★★★★★

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

SPLASH:
splash10-0ufr-0582900000-5d5e97ce9e106a35c194
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
      - Intermediate Parent 1
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        Triterpene glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Triterpene saponins
molecular formula Create New Query Add to Query	C58H94O26
total exact mass Create New Query Add to Query	1206.603333128
SMILES Create New Query Add to Query	O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CCC(OC%10OC(CO)C(O)C(O)C%10O)C(C)(CO)C9CCC8(C)C7(C)CC5O
InChI Create New Query Add to Query	InChI=1S/C58H94O26/c1-23-34(64)37(67)40(70)48(77-23)82-45-28(62)21-75-47(43(45)73)81-44-24(2)78-49(42(72)39(44)69)83-46-35(65)27(61)20-76-51(46)84-52(74)58-16-15-53(3,4)17-26(58)25-9-10-31-54(5)13-12-33(80-50-41(71)38(68)36(66)29(19-59)79-50)55(6,22-60)30(54)11-14-56(31,7)57(25,8)18-32(58)63/h9,23-24,26-51,59-73H,10-22H2,1-8H3
InChIKey Create New Query Add to Query	WNGIVKPPGCCJNP-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	5.791234
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	4.899187480593731
normalized entropy Create New Query Add to Query	0.8733776832248412
precursor m/z Create New Query Add to Query	1207.61061
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.5739664708363539 ppm
mass error Create New Query Add to Query	-6.931279999662365E-4 Da