MassBank of North America

Spectrum CCMSLIB00000851378 for NCGC00381227-01_C31H40O10_

Rating: ★★★★☆

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

SPLASH:
splash10-0a70-0689200000-9aa103bac2640d2007f2
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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  Lipids and lipid-like molecules
  - Class
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    Prenol lipids
    - Subclass
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      Triterpenoids

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/C31H40O10/c1-5-14(2)24(35)39-21-10-20(34)30-18-9-19(33)29(13-38-26(30)40-25(36)28(18,21)4)23(30)17(32)11-27(3)16(15-6-7-37-12-15)8-22-31(27,29)41-22/h6-7,12,14,16,18-23,25-26,33-34,36H,5,8-11,13H2,1-4H3
molecular formula Create New Query Add to Query	C31H40O10
total exact mass Create New Query Add to Query	572.26214748
SMILES Create New Query Add to Query	O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC6(C)C(C7=COC=C7)CC8OC865)C(C)CC
InChIKey Create New Query Add to Query	QATFYHWTNMSERU-UHFFFAOYSA-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	572.262
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	A2_GA2_01_7990.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	5.471282482383936
normalized entropy Create New Query Add to Query	0.8832619334602867
precursor m/z Create New Query Add to Query	555.258
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	5.80364443217771 ppm
mass error Create New Query Add to Query	0.003222520000122131 Da