MassBank of North America

Spectrum RIKENPlaSMA002314 for Procyanidin B2

Rating: ★★★★★

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

SPLASH:
splash10-004i-0970000000-75f74d19db3eb46a7ec1
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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  Phenylpropanoids and polyketides
  - Class
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    Flavonoids
    - Subclass
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      Biflavonoids and polyflavonoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Biflavonoids and polyflavonoids
InChIKey Create New Query Add to Query	XFZJEEAOWLFHDH-NFJBMHMQSA-N
molecular formula Create New Query Add to Query	C30H26O12
total exact mass Create New Query Add to Query	578.142426272
SMILES Create New Query Add to Query	OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2C=4C(O)=CC(O)=C5C4OC(C6=CC=C(O)C(O)=C6)C(O)C5)C1
InChI Create New Query Add to Query	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/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	50 eV
retention time Create New Query Add to Query	3.23915
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	3.1746831661236974
normalized entropy Create New Query Add to Query	0.9244889328583489
precursor m/z Create New Query Add to Query	579.1497027
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.19756946554316 ppm
mass error Create New Query Add to Query	-6.93571999931919E-4 Da