Spectrum VF-NPL-LTQ006359 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
NP_C1_45_p8_D09_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6407891194812888
0.9244632849312608
160.0117593383789
M+H
137215.6081850712 ppm
21.956110874378908 Da