Spectrum VF-NPL-QEHF025064 for RICININE

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
45HCD
MX_UC_953_p12_A11_POS_QEHF_1474.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.1420440095551925
0.8121867637467418
203.021728515625
[M+K]+
665.6872708311683 ppm
-0.1351489803749928 Da