Spectrum MoNA037959 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
WWNNZCOKKKDOPX-UHFFFAOYSA-N
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C7H7NO2
negative
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 negative method
Sonnenburg_Lab_QE_MS2_Spectra.msp
0.9152724488675095
0.39749777398123554
136.0404025
[M-H]-
2.6462718505848766E-4 ppm
3.599998876779864E-8 Da