MassBank of North America

Spectrum CCMSLIB00000848456 for NCGC00385138-01!

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0239500000-d1d2173274d4284e2017
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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    Isoflavonoids
    - Subclass
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      Rotenoids

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/C23H24O8/c1-22(2,25)18-7-12-14(30-18)6-5-11-20(12)31-19-10-29-15-9-17(28-4)16(27-3)8-13(15)23(19,26)21(11)24/h5-6,8-9,18-19,25-26H,7,10H2,1-4H3/t18-,19-,23-/m1/s1
molecular formula Create New Query Add to Query	C23H24O8
total exact mass Create New Query Add to Query	428.147117728
SMILES Create New Query Add to Query	O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C
InChIKey Create New Query Add to Query	NSFCLBVWJYYZMR-DNVFCKCGSA-N

Mass Spectral Metadata

Name	Value
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	428.147
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	G3_RG3_01_2871.mzXML
ms level Create New Query Add to Query	MS2
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	4.257288122769832
normalized entropy Create New Query Add to Query	0.7446680941781448
precursor m/z Create New Query Add to Query	411.143
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	7.91031830759761 ppm
mass error Create New Query Add to Query	0.0032522719999406036 Da