MassBank of North America

Spectrum CCMSLIB00000855400 for NCGC00179755-02_C15H16O6_(2S,3S,4aS)-2,3,7-Trihydroxy-9-methoxy-4a-methyl-2,3,4,4a-tetrahydro-6H-benzo[c]chromen-6-one

Rating: ★★★★☆

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

SPLASH:
splash10-0pvr-0970000000-b50a1d521e2463a9b526
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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  Organoheterocyclic compounds
  - Class
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    Benzopyrans
    - Subclass
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      2-benzopyrans

Compound Metadata

Name	Value
cas number Create New Query Add to Query	29752-43-0
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1
molecular formula Create New Query Add to Query	C15H16O6
total exact mass Create New Query Add to Query	292.09468823199995
SMILES Create New Query Add to Query	O=C1OC2(C(=CC(O)C(O)C2)C=3C=C(OC)C=C(O)C13)C
InChIKey Create New Query Add to Query	MMHTXEATDNFMMY-WBIUFABUSA-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	292.095
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	G6_RG6_01_7981.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	4.334399015980339
normalized entropy Create New Query Add to Query	0.8029396770055997
precursor m/z Create New Query Add to Query	275.091
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	13.383818445661218 ppm
mass error Create New Query Add to Query	0.0036817680000353903 Da