Spectrum VF-NPL-LTQ007660 for Securinine

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/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1
C13H15NO2
217.11027872
O=C1OC23C(C=CC(N4CCCCC42)C3)=C1
SWZMSZQQJRKFBP-WZRBSPASSA-N

Mass Spectral Metadata

NameValue
35
NP_UC_2548_p07_D10_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.7633713812511089
0.6948505756990699
218.05690406350527
M+H
281.32407344855153 ppm
-0.061344656494725314 Da