MassBank of North America

Spectrum RIKENPlaSMA007812 for Ginkgolide C

Rating: ★★★★★

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

SPLASH:
splash10-004i-0930000000-fefd4d3e578a1a86a62d
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 lactones
      - Intermediate Parent 1
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        Diterpene lactones

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Ginkgolides and bilobalides
molecular formula Create New Query Add to Query	C20H24O11
total exact mass Create New Query Add to Query	440.131861588
SMILES Create New Query Add to Query	O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O
InChI Create New Query Add to Query	InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3
InChIKey Create New Query Add to Query	AMOGMTLMADGEOQ-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	30 eV
retention time Create New Query Add to Query	4.331234
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	3.426227901988331
normalized entropy Create New Query Add to Query	0.7489495878730292
precursor m/z Create New Query Add to Query	439.12458514783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0010023807400846951 ppm
mass error Create New Query Add to Query	-4.401700266498665E-7 Da