Spectrum VF-NPL-LTQ005961 for RICININE

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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.

Compound Metadata

NameValue
InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
C8H8N2O2
164.058577496
N#CC1=C(OC)C=CN(C1=O)C
PETSAYFQSGAEQY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_953_p12_A11_POS_iTree_170915143049.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.47258656784694064
0.681798297823517
245.90140880237925
M+H
328728.74417463335 ppm
80.83486130637925 Da