MassBank of North America

Spectrum VF-NPL-LTQ006784 for Irigenin, 7-Benzyl Ether

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-002f-0009100000-e70787a25a5fe88187c1
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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    Isoflavonoids
    - Subclass
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      O-methylated isoflavonoids
      - Intermediate Parent 1
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        4'-O-methylated isoflavonoids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C25H22O8/c1-29-19-10-15(9-17(26)24(19)30-2)16-13-33-18-11-20(32-12-14-7-5-4-6-8-14)25(31-3)23(28)21(18)22(16)27/h4-11,13,26,28H,12H2,1-3H3
molecular formula Create New Query Add to Query	C25H22O8
total exact mass Create New Query Add to Query	450.13146766399996
SMILES Create New Query Add to Query	O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4
InChIKey Create New Query Add to Query	WSKWDXWDFFVUKX-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C2_408_p3_H02_NEG_iTree_10.raw
ionization mode Create New Query Add to Query	negative
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	1.796212973188088
normalized entropy Create New Query Add to Query	0.749078991715884
precursor m/z Create New Query Add to Query	449.2225428989955
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	218.93655282939648 ppm
mass error Create New Query Add to Query	0.09835123499556175 Da