MassBank of North America

Spectrum RIKENPlaSMA007835 for Ginsenoside Rb2

Rating: ★★★★★

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

SPLASH:
splash10-004i-9000000000-6ac7269fadc69dabe952
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	Triterpene saponins
molecular formula Create New Query Add to Query	C53H90O22
total exact mass Create New Query Add to Query	1078.59237452
SMILES Create New Query Add to Query	OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O
InChI Create New Query Add to Query	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
InChIKey Create New Query Add to Query	NODILNFGTFIURN-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
mass error Create New Query Add to Query	2.7830083126900718E-8 Da
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	6.159667
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	0.3546161596792256
normalized entropy Create New Query Add to Query	0.15400784134241008
precursor m/z Create New Query Add to Query	1077.58509854783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	2.5826343705388057E-5 ppm