MassBank of North America

Spectrum RIKENPlaSMA006002 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-0920000000-05901ab9cae14284122d
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
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
InChIKey Create New Query Add to Query	XFZJEEAOWLFHDH-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	50 eV
retention time Create New Query Add to Query	3.225917
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	2.8562634652513115
normalized entropy Create New Query Add to Query	0.8666276825509481
precursor m/z Create New Query Add to Query	577.13514984783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	7.349576814911054E-4 ppm
mass error Create New Query Add to Query	-4.2416991163918283E-7 Da