MassBank of North America

Spectrum RIKENPlaSMA008410 for Ginsenoside Rh1

Rating: ★★★☆☆

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

SPLASH:
splash10-001i-0000009000-61ae98c94e19fd07fe72
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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      Triterpenoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Triterpenoids
molecular formula Create New Query Add to Query	C36H62O9
total exact mass Create New Query Add to Query	638.4393835640001
SMILES Create New Query Add to Query	OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(O)C(O)C1O
InChI Create New Query Add to Query	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3
InChIKey Create New Query Add to Query	RAQNTCRNSXYLAH-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	10 eV
retention time Create New Query Add to Query	6.292917
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	negative
spectral entropy Create New Query Add to Query	0.03134732940431287
normalized entropy Create New Query Add to Query	0.04522463667671496
precursor m/z Create New Query Add to Query	683.437586404
precursor type Create New Query Add to Query	[M+FA-H]-