MassBank of North America

Spectrum RIKENPlaSMA003822 for Ginkgolide B

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0492000000-8c20ff49908c2cd9eea8
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
InChIKey Create New Query Add to Query	SQOJOAFXDQDRGF-MMQTXUMRSA-N
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/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/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	30 eV
retention time Create New Query Add to Query	5.359533
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	4.92101197422105
normalized entropy Create New Query Add to Query	0.9186843489275017
precursor m/z Create New Query Add to Query	425.1442234
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.6313711013819236 ppm
mass error Create New Query Add to Query	-6.935679999742206E-4 Da