MassBank of North America

Spectrum CCMSLIB00005721923 for NCGC00247516-02! [IIN-based on: CCMSLIB00000847893]

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0a4i-0000900000-befdf7a3560279956706
Submitter:
GNPS Team

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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    Tannins
    - Subclass
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      Hydrolyzable tannins

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1
molecular formula Create New Query Add to Query	C24H32O7
total exact mass Create New Query Add to Query	432.214803364
SMILES Create New Query Add to Query	OC1(C)CC2=CC(OC)=C(OC)C(OC)=C2C=3C(OC)=C(OC)C(OC)=CC3CC1C
InChIKey Create New Query Add to Query	YEFOAORQXAOVJQ-RZFZLAGVSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	432.215
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.2885571839189453
normalized entropy Create New Query Add to Query	0.26265606792799884
precursor m/z Create New Query Add to Query	455.204
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	1.2595759263765394 ppm
mass error Create New Query Add to Query	-5.733639999903062E-4 Da