MassBank of North America

Spectrum VF-NPL-LTQ002750 for 9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0ab9-0094000000-7713ace3d96d7608cc85
Submitter:
Arpana Vaniya

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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    Coumarins and derivatives
    - Subclass
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      Furanocoumarins
      - Intermediate Parent 1
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        Linear furanocoumarins

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C21H18O7/c1-11-7-14(26-20(11)23)9-21(2)15(28-21)10-25-19-17-13(5-6-24-17)8-12-3-4-16(22)27-18(12)19/h3-8,14-15H,9-10H2,1-2H3
molecular formula Create New Query Add to Query	C21H18O7
total exact mass Create New Query Add to Query	382.105252916
SMILES Create New Query Add to Query	O=C1OC2=C(OCC3OC3(C)CC4OC(=O)C(=C4)C)C=5OC=CC5C=C2C=C1
InChIKey Create New Query Add to Query	CISFAPDYRQPRCZ-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C2_718_p21_A08_POS_iTree_09.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	1.6267142875002978
normalized entropy Create New Query Add to Query	0.7822842118399678
precursor m/z Create New Query Add to Query	399.95963691262637
precursor type Create New Query Add to Query	M+H
mass accuracy Create New Query Add to Query	42120.28525345067 ppm
mass error Create New Query Add to Query	16.84641399662638 Da