Spectrum CCMSLIB00005464013 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
6138-41-6
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
Commercial
ESI
Orbitrap
137.048
1
MSV000084493/peak/mzXML/GNPS00004_E2_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
0.7035751720043579
0.19951878632175332
160.037
[M+Na]+
2.8022519791506038 ppm
-4.484639999873252E-4 Da