Spectrum VF-NPL-QEHF003226 for TRIGONELLINE

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/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
35HCD
NP_C1_45_p8_D09_POS_QEHF_122.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.4552270717157747
0.29160339237346683
160.0368957519531
[M+Na]+
3.453653885873631 ppm
-5.52712046896886E-4 Da