Spectrum CCMSLIB00003740006 for alline

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
InChI=1S/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3
C11H14N2O
190.110613068
OC12C=3C=CC=CC3NC2N(C)CC1
CBQYNPHHHJTCJS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
190.111
1
f.pmallard/Psychotria/160127_PMA_SC_Psychotria_vel_pos.mzXML;
MS2
GNPS-LIBRARY
Henriques, pmallard
positive
1.6381018651793262
0.522438171583073
191.118
[M+H]+
3.050827237609283 ppm
-5.830679999974109E-4 Da