MassBank of North America

Spectrum RIKENPlaSMA003733 for Ginsenoside Rb1

Rating: ★★★★★

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

SPLASH:
splash10-004i-1429512200-d0a2fdcbdeba796d63a2
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	GZYPWOGIYAIIPV-JBDTYSNRSA-N
molecular formula Create New Query Add to Query	C54H92O23
total exact mass Create New Query Add to Query	1108.602939204
SMILES Create New Query Add to Query	OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O
InChI Create New Query Add to Query	InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/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	10 eV
retention time Create New Query Add to Query	5.875216
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	3.683345270366642
normalized entropy Create New Query Add to Query	0.8185557924045045
precursor m/z Create New Query Add to Query	1109.610216
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.6247274852457082 ppm
mass error Create New Query Add to Query	-6.932039998446271E-4 Da