Spectrum PM012810 for Anabasine

Rating: (*)★(*)★(*)★(*)☆( )☆

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
162.12
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
MTXSIJUGVMTTMU-UHFFFAOYSA-N
C10H14N2
162.115698448
N=1C=CC=C(C1)C2NCCCC2

Mass Spectral Metadata

NameValue
PM012810
Smyth TJ, Ramachandran VN, McGuigan A, Hopps J, & Smyth WF
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CH3OH/CH3COOH
QIT
LCQ
25%
ESI
positive
Nicotiana tabacum
[M+H]+
MS2
1.0986122886681096
0.9999999999999998
163
[M+H]+
758.7021349692603 ppm
-0.12366844799998944 Da