MassBank of North America

Spectrum VF-NPL-LTQ007063 for Dipteryxin

Rating: ★★★☆☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0002-0090000000-965fdb6e59b27dfb7581
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
total exact mass Create New Query Add to Query	314.079038168
InChI Create New Query Add to Query	InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-8-23-17-11(14(12)18)7-13(22-2)15(19)16(17)20/h3-8,19-20H,1-2H3
molecular formula Create New Query Add to Query	C17H14O6
SMILES Create New Query Add to Query	O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3
InChIKey Create New Query Add to Query	BSXFDHHTXOAUGB-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_197_p2_C11_iTree_NEG_76.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	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	313.1227773030599
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	162.92374352083806 ppm
mass error Create New Query Add to Query	0.05101513505985622 Da