MassBank of North America

Spectrum VF-NPL-LTQ001720 for arctigenin

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-004i-0925000000-69d088ef0021ab2aa7e6
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/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
molecular formula Create New Query Add to Query	C21H24O6
total exact mass Create New Query Add to Query	372.157288488
SMILES Create New Query Add to Query	O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3
InChIKey Create New Query Add to Query	NQWVSMVXKMHKTF-JKSUJKDBSA-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_99_p25_E04_POS_iTree_06.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	1.922337103641466
normalized entropy Create New Query Add to Query	0.8748933192673413
precursor m/z Create New Query Add to Query	395.15527602373544
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	60748.93843576954 ppm
mass error Create New Query Add to Query	24.005263535735423 Da