MassBank of North America

Spectrum RIKENPlaSMA004391 for Ginsenoside F1

Rating: ★★★★★

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

SPLASH:
splash10-006t-2920000000-f96c3ce54512b28bfb6d
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	XNGXWSFSJIQMNC-FIYORUNESA-N
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(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C(O)C(O)C1O
InChI Create New Query Add to Query	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/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	50 eV
retention time Create New Query Add to Query	6.58855
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	2.9981102454346966
normalized entropy Create New Query Add to Query	0.9561842691986144
precursor m/z Create New Query Add to Query	639.44666
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.084631515833094 ppm
mass error Create New Query Add to Query	-6.93564000130209E-4 Da