MassBank of North America

Spectrum RIKENPlaSMA007708 for Ginkgolide B

Rating: ★★★★★

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

SPLASH:
splash10-014i-0219200000-22916ae82966b29a561a
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	C20H24O10
total exact mass Create New Query Add to Query	424.13694696799996
SMILES Create New Query Add to Query	O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O
InChI Create New Query Add to Query	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
InChIKey Create New Query Add to Query	SQOJOAFXDQDRGF-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	10 eV
retention time Create New Query Add to Query	5.343283
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	2.2456126976856092
normalized entropy Create New Query Add to Query	0.5832536645317731
precursor m/z Create New Query Add to Query	423.12967054783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	9.93005178286806E-4 ppm
mass error Create New Query Add to Query	-4.201699539407855E-7 Da