MassBank of North America

Spectrum CCMSLIB00000847849 for NCGC00163663-02!

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0198500000-eb77e78c8e880514bcc0
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
cas number Create New Query Add to Query	n/a
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
molecular formula Create New Query Add to Query	C23H28O6
total exact mass Create New Query Add to Query	400.18858861599995
SMILES Create New Query Add to Query	O(C1=CC2=C(C(OC)=C1OC)C3=C(OC)C=4OCOC4C=C3CC(C)C(C)C2)C
InChIKey Create New Query Add to Query	RTZKSTLPRTWFEV-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
precursor type Create New Query Add to Query	[M+NH4]+
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	isolated
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
exact mass Create New Query Add to Query	400.189
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	C6_BC6_01_2850.mzXML
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	4.135391449284948
normalized entropy Create New Query Add to Query	0.6769068356227479
precursor m/z Create New Query Add to Query	418.223
mass accuracy Create New Query Add to Query	9.967447988175081 ppm
mass error Create New Query Add to Query	-0.004168615999958547 Da