MassBank of North America

Spectrum VF-NPL-LTQ000619 for matairesinol

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0a4i-0009000000-005e014567c26e6b0750
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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  Lignans, neolignans and related compounds
  - Class
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    Furanoid lignans
    - Subclass
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      Tetrahydrofuran lignans
      - Intermediate Parent 1
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        9,9'-epoxylignans

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
molecular formula Create New Query Add to Query	C20H22O6
total exact mass Create New Query Add to Query	358.141638424
SMILES Create New Query Add to Query	O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3
InChIKey Create New Query Add to Query	MATGKVZWFZHCLI-LSDHHAIUSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C1_162_p2_H04_POS_iTree_02.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	0.6900866173827185
normalized entropy Create New Query Add to Query	0.3546343687645274
precursor m/z Create New Query Add to Query	376.0654950823103
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	50339.98839528411 ppm
mass error Create New Query Add to Query	18.931132658310275 Da