MassBank of North America

Spectrum Bruker_HCD_library001484 for Nobiletin

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Originally submitted to the HCD natural product library, acquired in adjunct with UVPD library. as HCD_natural_product_library

SPLASH:
splash10-00di-0009000000-1ed827999f0737267a0b
Submitter:
Fanzhou Kong

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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      O-methylated flavonoids

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	MRIAQLRQZPPODS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C21H22O8
total exact mass Create New Query Add to Query	402.13146766399996
SMILES Create New Query Add to Query	O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3
InChI Create New Query Add to Query	InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C21H22O8
exact mass Create New Query Add to Query	402.1314677
retention time Create New Query Add to Query	7.867675717
spectrum entropy Create New Query Add to Query	1.003752589225769
origin Create New Query Add to Query	hcd_lib.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.0037526262297538
normalized entropy Create New Query Add to Query	0.4827029787136464
precursor m/z Create New Query Add to Query	403.1387441
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.7204101816312594 ppm
mass error Create New Query Add to Query	-6.935639999596788E-4 Da