Spectrum CCMSLIB00000578046 for TRIGONELLINE

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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
5570
C7H7NO2
137.047678464
O=C([O-])C1=CC=C[N+](=C1)C
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
WWNNZCOKKKDOPX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
137.048
0
IROA_PLATE_pos_4_F.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
0.2668448665449171
0.09062672666439836
138.06
[M+H]+
31.51916558019331 ppm
0.004351536000001488 Da