Spectrum CCMSLIB00003142437 for Trigonelline

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
535-83-1
25046596
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
C7H7NO2
137.047678464
O=C([O-])C1=CC=C[N+](=C1)C
WWNNZCOKKKDOPX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
137.048
1
f.Najla_M/biblioteca/Trig_Teofilina.mzXML;
MS2
GNPS-LIBRARY
Najla_M, Najla Moufarreg, Rafael Garrett
positive
0.972636451629584
0.26935988996696303
138.055
[M+H]+
4.69714244318543 ppm
-6.484639999939645E-4 Da