MassBank of North America

Spectrum RIKENPlaSMA004429 for Ginsenoside Rg5

Rating: ★★★★★

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

SPLASH:
splash10-004i-1792501000-7337530db35b01844479
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
InChIKey Create New Query Add to Query	NJUXRKMKOFXMRX-OOFHPJNRSA-N
molecular formula Create New Query Add to Query	C42H70O12
total exact mass Create New Query Add to Query	766.4867276800001
SMILES Create New Query Add to Query	OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(C(=CCC=C(C)C)C)CCC65C)C3(C)C)CO)C(O)C(O)C1O
InChI Create New Query Add to Query	InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/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	9.632883
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	3.762113997427264
normalized entropy Create New Query Add to Query	0.9521341292452432
precursor m/z Create New Query Add to Query	767.4940041
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.9036943563982814 ppm
mass error Create New Query Add to Query	-6.935800000746895E-4 Da