MassBank of North America

Spectrum VF-NPL-LTQ006902 for IRIGENIN

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0fbi-0049000000-e65990d2f676e22360d1
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/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
molecular formula Create New Query Add to Query	C18H16O8
total exact mass Create New Query Add to Query	360.084517472
SMILES Create New Query Add to Query	O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=C(O)C(OC)=C(OC)C3
InChIKey Create New Query Add to Query	TUGWPJJTQNLKCL-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_C3_103_p8_G04_iTree_POS_28.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	2.036251364621463
normalized entropy Create New Query Add to Query	0.7519252648243682
precursor m/z Create New Query Add to Query	361.14617241753473
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	5728.791009150537 ppm
mass error Create New Query Add to Query	2.068930945534703 Da