MassBank of North America

Spectrum VF-NPL-LTQ006783 for Irigenin, 7-Benzyl Ether

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-001i-0005900000-8158158c4cf3c82ff4f8
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	450.131467664
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	0.9850837039700191
normalized entropy Create New Query Add to Query	0.7105876872890391
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	218.9365528292699 ppm
mass error Create New Query Add to Query	0.09835123499550491 Da