MassBank of North America

Spectrum RIKENPlaSMA003712 for Naringin

Rating: ★★★★★

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

SPLASH:
splash10-00si-0051980000-d84716ba82d574368f74
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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      Flavonoid glycosides
      - Intermediate Parent 1
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        Flavonoid O-glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavonoid-7-O-glycosides
molecular formula Create New Query Add to Query	C27H32O14
total exact mass Create New Query Add to Query	580.179205704
SMILES Create New Query Add to Query	O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1
InChI Create New Query Add to Query	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3
InChIKey Create New Query Add to Query	DFPMSGMNTNDNHN-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	4.377234
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
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	2.8879520877926868
normalized entropy Create New Query Add to Query	0.682068834276379
precursor m/z Create New Query Add to Query	581.1864822
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.1932555577407151 ppm
mass error Create New Query Add to Query	-6.935039999689252E-4 Da